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  • 1
    Electronic Resource
    Electronic Resource
    Maximum product of spacings estimators for the generalized pareto and log-logistic distributions (1996)
    Springer
    Stochastic environmental research and risk assessment 10 (1996), S. 1-15 
    Details
    ISSN: 1436-3259
    Keywords: Spacings ; quantiles ; generalized Pareto distribution ; log-logistic distribution
    Source: Springer Online Journal Archives 1860-2000
    Topics: Architecture, Civil Engineering, Surveying , Energy, Environment Protection, Nuclear Power Engineering , Geography , Geosciences
    Notes: Abstract The maximum product of spacings (MPS) method is discussed from the standpoint of information theory. MPS parameter and quantile estimates for the generalized Pareto distribution and the two parameter log-logistic distribution are compared with the maximum likelihood(ML) and probability weighted moment (PWM) estimates.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01581791
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  • 2
    Electronic Resource
    Electronic Resource
    A diffusion approximation for a network of reservoirs with power law release rule (1996)
    Springer
    Stochastic environmental research and risk assessment 10 (1996), S. 17-37 
    Details
    ISSN: 1436-3259
    Keywords: Diffusion ; network ; reservoir ; power law
    Source: Springer Online Journal Archives 1860-2000
    Topics: Architecture, Civil Engineering, Surveying , Energy, Environment Protection, Nuclear Power Engineering , Geography , Geosciences
    Notes: Abstract A diffusion approximation for a network of continuous time reservoirs with power law release rules is examined. Under a mild assumption on the inflow processes, we show that for physically reasonable values of the power law constants, the system of processes converges to a multi-dimensional Gaussian diffusion process. We also illustrate how the limiting Gaussian process may be used to compute approximations to the original system of reservoirs. In addition, we study the quality of our approximations by comparing them to results obtained by simulations of the original watershed model. The simulations offer support for the use of the approximation developed here.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01581792
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  • 3
    Electronic Resource
    Electronic Resource
    Spatial and temporal analysis of groundwater recharge with application to sampling design (1996)
    Springer
    Stochastic environmental research and risk assessment 10 (1996), S. 39-63 
    Details
    ISSN: 1436-3259
    Keywords: Saturated flow ; rainfall ; groundwater monitoring
    Source: Springer Online Journal Archives 1860-2000
    Topics: Architecture, Civil Engineering, Surveying , Energy, Environment Protection, Nuclear Power Engineering , Geography , Geosciences
    Notes: Abstract A numerical experiment of flow in variably saturated porous media was performed in order to evaluate the spatial and temporal distribution of the groundwater recharge at the phreatic surface for a shallow aquifer as a function of the input rainfall process and soil heterogeneity. The study focused on the groundwater recharge which resulted from the percolation of the excess rainfall for a 90-days period of an actual precipitation record. Groundwater recharge was defined as the water flux across the moving phreatic surface. The observed spatial non-uniformity of the groundwater recharge was caused by soil heterogeneity and is particularly pronounced during the stage of recharge peak (substantial percolation stage). During that stage the recharge is associated with preferential flow paths defined as soil zones of locally higher hydraulic conductivity. For the periods of low percolation intensity the groundwater recharge was exhibiting more uniform spatial characteristics. The temporal distribution of the recharge was found to be a function of the frequency and intensity of the rainfall events. Application of sampling design demonstrates the joint influence of the spatial and temporal recharge variability on the cost-effective monitoring of groundwater potentiometric surfaces.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01581793
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  • 4
    Electronic Resource
    Electronic Resource
    Stochastic renewal model of low-flow streamflow sequences (1996)
    Springer
    Stochastic environmental research and risk assessment 10 (1996), S. 65-85 
    Details
    ISSN: 1436-3259
    Keywords: Streamflow ; drought ; tree-ring data ; renewal model ; geometric variables
    Source: Springer Online Journal Archives 1860-2000
    Topics: Architecture, Civil Engineering, Surveying , Energy, Environment Protection, Nuclear Power Engineering , Geography , Geosciences
    Notes: Abstract It is shown that runs of low-flow annual streamflow in a coastal semiarid basin of Central California can be adequately modelled by renewal theory. For example, runs of below-median annual streamflows are shown to follow a geometric distribution. The elapsed time between runs of below-median streamflow are geometrically distributed also. The sum of these two independently distributed geometric time variables defines the renewal time elapsing between the initiation of a low-flow run and the next one. The probability distribution of the renewal time is then derived from first principles, ultimately leading to the distribution of the number of low-flow runs in a specified time period, the expected number of low-flow runs, the risk of drought, and other important probabilistic indicators of low-flow. The authors argue that if one identifies drought threat with the occurrence of multiyear low-flow runs, as it is done by water supply managers in the study area, then our renewal model provides a number of interesting results concerning drought threat in areas historically subject to inclement, dry, climate. A 430-year long annual streamflow time series reconstructed by tree-ring analysis serves as the basis for testing our renewal model of low-flow sequences.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01581794
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  • 5
    Electronic Resource
    Electronic Resource
    Regression model for generating time series of daily precipitation amounts for climate change impact studies (1996)
    Springer
    Stochastic environmental research and risk assessment 10 (1996), S. 87-106 
    Details
    ISSN: 1436-3259
    Keywords: Climate change ; daily precipitation modelling ; generalized linear models ; iteratively reweighted least squares ; spline functions
    Source: Springer Online Journal Archives 1860-2000
    Topics: Architecture, Civil Engineering, Surveying , Energy, Environment Protection, Nuclear Power Engineering , Geography , Geosciences
    Notes: Abstract The precipitation amounts on wet days at De Bilt (the Netherlands) are linked to temperature and surface air pressure through advanced regression techniques. Temperature is chosen as a covariate to use the model for generating synthetic time series of daily precipitation in a CO2 induced warmer climate. The precipitation-temperature dependence can partly be ascribed to the phenomenon that warmer air can contain more moisture. Spline functions are introduced to reproduce the non-monotonous change of the mean daily precipitation amount with temperature. Because the model is non-linear and the variance of the errors depends on the expected response, an iteratively reweighted least-squares technique is needed to estimate the regression coefficients. A representative rainfall sequence for the situation of a systematic temperature rise is obtained by multiplying the precipitation amounts in the observed record with a temperature dependent factor based on a fitted regression model. For a temperature change of 3°C (reasonable guess for a doubled CO2 climate according to the present-day general circulation models) this results in an increase in the annual average amount of 9% (20% in winter and 4% in summer). An extended model with both temperature and surface air pressure is presented which makes it possible to study the additional effects of a potential systematic change in surface air pressure on precipitation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01581761
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  • 6
    Electronic Resource
    Electronic Resource
    A spectral approach to estimation and smoothing of continuous spatial processes (1996)
    Springer
    Stochastic environmental research and risk assessment 10 (1996), S. 107-126 
    Details
    ISSN: 1436-3259
    Keywords: Gaussian process ; spatial correlation ; anisotropy ; Fourier transform ; Gauss-Newton ; ECM ; measurement error ; signal extraction ; irregular data
    Source: Springer Online Journal Archives 1860-2000
    Topics: Architecture, Civil Engineering, Surveying , Energy, Environment Protection, Nuclear Power Engineering , Geography , Geosciences
    Notes: Abstract This paper is concerned with developing computational methods and approximations for maximum likelihood estimation and minimum mean square error smoothing of irregularly observed two-dimensional stationary spatial processes. The approximations are based on various Fourier expansions of the covariance function of the spatial process, expressed in terms of the inverse discrete Fourier transform of the spectral density function of the underlying spatial process. We assume that the underlying spatial process is governed by elliptic stochastic partial differential equations (SPDE's) driven by a Gaussian white noise process. SPDE's have often been used to model the underlying physical phenomenon and the elliptic SPDE's are generally associated with steady-state problems. A central problem in estimation of underlying model parameters is to identify the covariance function of the process. The cumbersome exact analytical calculation of the covariance function by inverting the spectral density function of the process, has commonly been used in the literature. The present work develops various Fourier approximations for the covariance function of the underlying process which are in easily computable form and allow easy application of Newton-type algorithms for maximum likelihood estimation of the model parameters. This work also develops an iterative search algorithm which combines the Gauss-Newton algorithm and a type of generalized expectation-maximization (EM) algorithm, namely expectation-conditional maximization (ECM) algorithm, for maximum likelihood estimation of the parameters. We analyze the accuracy of the covariance function approximations for the spatial autoregressive-moving average (ARMA) models analyzed in Vecchia (1988) and illustrate the performance of our iterative search algorithm in obtaining the maximum likelihood estimation of the model parameters on simulated and actual data.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01581762
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  • 7
    Electronic Resource
    Electronic Resource
    Nonlinear estimation of spatial distribution of rainfall — An indicator cokriging approach (1996)
    Springer
    Stochastic environmental research and risk assessment 10 (1996), S. 127-150 
    Details
    ISSN: 1436-3259
    Keywords: Rainfall estimation ; indicator cokriging ; rain gage measurements
    Source: Springer Online Journal Archives 1860-2000
    Topics: Architecture, Civil Engineering, Surveying , Energy, Environment Protection, Nuclear Power Engineering , Geography , Geosciences
    Notes: Abstract Indicator cokriging (Journel 1983) is examined as a tool for real-time estimation of rainfall from rain gage measurements. The approach proposed in this work obviates real-time estimation of real-time statistics of rainfall by using ensemble or climatological statistics exclusively, and reduces computational requirements attendant to indicator cokriging by employing only a few auxiliary cutoffs in estimation of conditional probabilities. Due to unavailability of suitable rain gage measurements, hourly radar rain fall data were used for both indicator covariance estimation and a comparative evaluation. Preliminary results suggest that the indicator cokriging approach is clearly superior to its ordinary kriging counterpart, whereas the indicator kriging approach is not. The improvement is most significant in estimation of light rainfall, but drops off significantly for heavy rainfall. The lack of predictability in spatial estimation of heavy rainfall is borne out in the integral scale of indicator correlation: peaking to its maximum for cutoffs near the median, indicator correlation scale becomes increasingly smaller for larger cutoffs of rainfall depth. A derived-distribution analysis, based on the assumption that radar rainfall is a linear sum of ground-truth and a random error, suggests that, at low cutoffs, indicator correlation scale of ground-truth can significantly differ from that of radar rainfall, and points toward inclusion of rainfall intermittency, for example, within the framework proposed in this work.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01581763
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  • 8
    Electronic Resource
    Electronic Resource
    Comment on “Operator and integro-differential representations of conditional and unconditional stochastic subsurface flow” (1996)
    Springer
    Stochastic environmental research and risk assessment 10 (1996), S. 151-161 
    Details
    ISSN: 1436-3259
    Source: Springer Online Journal Archives 1860-2000
    Topics: Architecture, Civil Engineering, Surveying , Energy, Environment Protection, Nuclear Power Engineering , Geography , Geosciences
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01581764
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  • 9
    Electronic Resource
    Electronic Resource
    Reply to comments by S.E. Serrano on “Operator and integro-differential representations of conditional and unconditional stochastic subsurface flow” (1996)
    Springer
    Stochastic environmental research and risk assessment 10 (1996), S. 163-166 
    Details
    ISSN: 1436-3259
    Source: Springer Online Journal Archives 1860-2000
    Topics: Architecture, Civil Engineering, Surveying , Energy, Environment Protection, Nuclear Power Engineering , Geography , Geosciences
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01581765
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  • 10
    Electronic Resource
    Electronic Resource
    Estimation of quantiles and confidence intervals for the log-Gumbel distribution (1996)
    Springer
    Stochastic environmental research and risk assessment 10 (1996), S. 187-207 
    Details
    ISSN: 1436-3259
    Keywords: log-Gumbel distribution ; flood frequency analysis ; quantile estimation ; confidence intervals
    Source: Springer Online Journal Archives 1860-2000
    Topics: Architecture, Civil Engineering, Surveying , Energy, Environment Protection, Nuclear Power Engineering , Geography , Geosciences
    Notes: Abstract The log-Gumbel distribution is one of the extreme value distributions which has been widely used in flood frequency analysis. This distribution has been examined in this paper regarding quantile estimation and confidence intervals of quantiles. Specific estimation algorithms based on the methods of moments (MOM), probability weighted moments (PWM) and maximum likelihood (ML) are presented. The applicability of the estimation procedures and comparison among the methods have been illustrated based on an application example considering the flood data of the St. Mary's River.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01581463
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  • 11
    Electronic Resource
    Electronic Resource
    A new formulation for the stochastic control of systems with bounded state variables: An application to a single reservoir system (1996)
    Springer
    Stochastic environmental research and risk assessment 10 (1996), S. 167-186 
    Details
    ISSN: 1436-3259
    Keywords: Reservoir stochastic theory ; reliability ; mean ; variance ; indicator function ; storage bounds ; nonlinear programming ; simulation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Architecture, Civil Engineering, Surveying , Energy, Environment Protection, Nuclear Power Engineering , Geography , Geosciences
    Notes: Abstract A new formulation is presented for the analysis of reservoir systems synthesizing concepts from the traditional stochastic theory of reservoir storage, moments analysis and reliability programming. The analysis is based on the development of the first and second moments for the stochastic storage state variable. These expressions include terms for the failure probabilities (probabilities of spill or deficit) and consider the storage bounds explicitly. Using this analysis, expected values of the storage state, variances of storage, optimal release policies and failure probabilities — useful information in the context of reservoir operations and design, can be obtained from a nonlinear programming solution. The solutions developed from studies of single reservoir operations on both an annual and monthly basis, compare favorably with those obtained from simulation. The presentation herein is directed to both traditional reservoir storage theorists who are interested in the design of a reservoir and modern reservoir analysts who are interested in the long term operation of reservoirs.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01581462
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  • 12
    Electronic Resource
    Electronic Resource
    Stochastic sketching of infiltration-advance isochrones (1996)
    Springer
    Stochastic environmental research and risk assessment 10 (1996), S. 209-229 
    Details
    ISSN: 1436-3259
    Keywords: Infiltration-advance equation ; water spreading ; cellular automata ; irrigation ; surface hydrology ; hydrodynamics ; stochastic processes
    Source: Springer Online Journal Archives 1860-2000
    Topics: Architecture, Civil Engineering, Surveying , Energy, Environment Protection, Nuclear Power Engineering , Geography , Geosciences
    Notes: Abstract A technique has been developed for predicting the irregular advance pattern often observed as water spreads on the surface of the ground. The technique is a combination of stochastic sketching, potential theory, probability theory, and a mass balance equation in the form of an advance equation. The technique can be used on flat as well as sloping terrain and addresses any form of obstructions or constraints to the flow of the water. The stochastic sketching portion of the technique uses cellular automata with transition probability movement rules to sketch the dynamics of small volume water elements in the defined environment. Randomly selected small volume flow path segments are computed and plotted. The envelope of these segments defines the wetted area and the advance front. Several examples are presented showing the patterns produced for various situations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01581464
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  • 13
    Electronic Resource
    Electronic Resource
    Stochastic analysis of multiphase flow in porous media: II. Numerical simulations (1996)
    Springer
    Stochastic environmental research and risk assessment 10 (1996), S. 231-251 
    Details
    ISSN: 1436-3259
    Keywords: Stochastic ; multiphase ; three phase ; heterogeneity
    Source: Springer Online Journal Archives 1860-2000
    Topics: Architecture, Civil Engineering, Surveying , Energy, Environment Protection, Nuclear Power Engineering , Geography , Geosciences
    Notes: Abstract The first paper (Chang et al., 1995b) of this two-part series described the stochastic analysis using spectral/perturbation approach to analyze steady state two-phase (water and oil) flow in a, liquid-unsaturated, three fluid-phase porous medium. In this paper, the results between the numerical simulations and closed-form expressions obtained using the perturbation approach are compared. We present the solution to the one-dimensional, steady-state oil and water flow equations. The stochastic input processes are the spatially correlated logk where k is the intrinsic permeability and the soil retention parameter, α. These solutions are subsequently used in the numerical simulations to estimate the statistical properties of the key output processes. The comparison between the results of the perturbation analysis and numerical simulations showed a good agreement between the two methods over a wide range of logk variability with three different combinations of input stochastic processes of logk and soil parameter α. The results clearly demonstrated the importance of considering the spatial variability of key subsurface properties under a variety of physical scenarios. The variability of both capillary pressure and saturation is affected by the type of input stochastic process used to represent the spatial variability. The results also demonstrated the applicability of perturbation theory in predicting the system variability and defining effective fluid properties through the ergodic assumption.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01581465
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  • 14
    Electronic Resource
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    Investigation of changes in characteristics of hydrological time series by Bayesian methods (1996)
    Springer
    Stochastic environmental research and risk assessment 10 (1996), S. 295-317 
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    ISSN: 1436-3259
    Keywords: Bayesion methods ; time series ; hydrology
    Source: Springer Online Journal Archives 1860-2000
    Topics: Architecture, Civil Engineering, Surveying , Energy, Environment Protection, Nuclear Power Engineering , Geography , Geosciences
    Notes: Abstract A review of literature reveals the inadequacy of Intervention analysis and spectrum based methods to adequately quantify changes in hydrologic times series. A Bayesian method is used to investigate the statistical significance of observed changes in hydrologic times series and the results are reported herein. The Bayesian method is superior to the previous methods.
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    URL: http://dx.doi.org/10.1007/BF01581871
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  • 15
    Electronic Resource
    Electronic Resource
    HYDRO_GEN: A spatially distributed random field generator for correlated properties (1996)
    Springer
    Stochastic environmental research and risk assessment 10 (1996), S. 253-278 
    Details
    ISSN: 1436-3259
    Keywords: Random fields ; stochastic processes ; fractals
    Source: Springer Online Journal Archives 1860-2000
    Topics: Architecture, Civil Engineering, Surveying , Energy, Environment Protection, Nuclear Power Engineering , Geography , Geosciences
    Notes: Abstract This paper describes a new method for generating spatially-correlated random fields. Such fields are often encountered in hydrology and hydrogeology and in the earth sciences. The method is based on two observations: (i) spatially distributed attributes usually display a stationary correlation structure, and (ii) the screening effect of measurements leads to the sufficiency of a small search neighborhood when it comes to projecting measurements and data in space. The algorithm which was developed based on these principles is called HYDRO_GEN, and its features and properties are discussed in depth. HYDRO_GEN is found to be accurate and extremely fast. It is also versatile: it can simulate fields of different nature, starting from weakly stationary fields with a prescribed covariance and ending with fractal fields. The simulated fields can display statistical isotropy or anisotropy.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01581869
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  • 16
    Electronic Resource
    Electronic Resource
    Analytical expressions of conditional mean, covariance, and sample functions in geostatistics (1996)
    Springer
    Stochastic environmental research and risk assessment 10 (1996), S. 279-294 
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    ISSN: 1436-3259
    Keywords: Linear estimation ; interpolation ; kriging ; splines ; conditional
    Source: Springer Online Journal Archives 1860-2000
    Topics: Architecture, Civil Engineering, Surveying , Energy, Environment Protection, Nuclear Power Engineering , Geography , Geosciences
    Notes: Abstract This work presents analytical expressions for the best estimate, conditional covariance function, and conditional realizations of a function from sparse observations. In contrast to the prevalent approach in kriging where the best estimates at every point are determined from the solution of a system of linear equations, the best-estimate function can be represented analytically in terms of basis functions, whose number depends on the observations. This approach is computationally superior when graphing a function estimate and is also valuable in understanding what the solution should look like. For example, one can immediately see that all “singularities” in the best-estimate function are at observation points.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01581870
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  • 17
    Electronic Resource
    Electronic Resource
    A second look at the method of random walks (1996)
    Springer
    Stochastic environmental research and risk assessment 10 (1996), S. 319-329 
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    ISSN: 1436-3259
    Keywords: Particle tracking ; numerical methods ; random walks ; advection-dispersion equation ; stochastic processes
    Source: Springer Online Journal Archives 1860-2000
    Topics: Architecture, Civil Engineering, Surveying , Energy, Environment Protection, Nuclear Power Engineering , Geography , Geosciences
    Notes: Abstract A formal statistical discussion of the origins of the random walk and its relation to the classic advection-dispersion equation is given. At issue is the common use of Gaussian distributed steps in producing the desired dispersive effects. Shown are alternative solutions to the basic Langevin equation describing mass displacements based on non-Gaussian, white increments. In particular, the results reveal that uniform or symmetric-triangular steps can be employed without loss of generality in accuracy of the solution (over all Peclet numbers) and may yield significant savings in the computational generation of the random deviates required in the Monte Carlo procedures of the random walk method.
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    URL: http://dx.doi.org/10.1007/BF01581872
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  • 18
    Electronic Resource
    Electronic Resource
    Operator and integro-differential representations of conditional and unconditional stochastic subsurface flow (1996)
    Springer
    Stochastic environmental research and risk assessment 10 (1996), S. 330-330 
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    ISSN: 1436-3259
    Source: Springer Online Journal Archives 1860-2000
    Topics: Architecture, Civil Engineering, Surveying , Energy, Environment Protection, Nuclear Power Engineering , Geography , Geosciences
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01581873
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  • 19
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    Index abstracts (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 1-4 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02018688
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  • 20
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    Intramolecular N−H...O hydrogen bonding, quinoid effect, and partial π-electron delocalization in N-aryl Schiff bases of 2-hydroxy-1-naphthaldehyde: the crystal structures of planar N-(α-naphthyl)- and N-(β-naphthyl)-2-oxy-1-naphthaldimine (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 23-28 
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    ISSN: 1572-8854
    Keywords: Planar Schiff base ligands ; intramolecular N−H...O hydrogen bond ; quinoid effect ; X-ray crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The structures of N-(α-naphthyl)-2-oxy-1-naphthaldimine1 and N-(β-naphthyl)-2-oxy-1-naphthaldimine2 have been investigated by X-ray analysis and by spectroscopic methods. Crystals of1 are monoclinic, space groupPn, with cell dimensionsa=10.823(3),b=5.826(2),c=11.899 (3) Å, and β=99.66(3)°. Compound2 crystallizes in the orthorhombic space groupPca21 witha=17.564(3),b=6.314(2), andc=13.663(4) Å. The IR spectra exhibited neither N−H nor O−H stretching frequencies. The existence of theintramolecular hydrogen bonding of N−H...O type was predicted by spectroscopic experiment but unequivocally established by diffraction experiment in both cases1 and2. The molecules1 and2 are significantly planar with considerable quinoid effect at the 2-oxy-naphthaldimine moiety. Although essentially planar, both molecules1 and2 show the delocalization of π-electrons only in the central part of the molecules including C=N imino group with pendent ring carbon atoms.Intermolecular attractions in the crystals belong to weak van der Waals interactions-between discrete planar molecules spatially arranged into the expectedherringbone motif in the solid state.
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    URL: http://dx.doi.org/10.1007/BF02018692
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  • 21
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    The synthesis and X-ray structural studies of 2-cholesteryl-2-thio-1,3,2-oxathiaphospholane and 2-cholesteryl-2-thio-1,3,2-dithiaphospholane (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 33-42 
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    ISSN: 1572-8854
    Keywords: Antisense oligonucleotides ; oxathiaphospholanes ; dithiaphospholanes ; absolute configuration ; NMR and XRD studies
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Two “thiophospholane” derivatives of cholesterol: 2-cholesteryl-2-thio-1,3,2-oxathiaphospholane (1) and 2-cholesteryl-2-thio-1,3,2-dithiaphospholane (2) were synthesized as new reagents for introducing a cholesteryl moiety at the 5′-end of oligonucleotidesvia the phosphorothioate or phosphorodithioate bond. Compounds1 and2 were subjected to structural studies by X-ray methods. Both compounds crystallized in the orthorhombic system, space group P212121,1 witha=6.283(1) Å,b=12.067(1) Å,c=38.983(3) Å,2 witha=6.371(1) Å,b=11.971(1) Å andc=39.502(3) Å. The five-membered heterocyclic rings of both compounds attain a half-chair conformation in the solid state. In structures of1 and2 a disorder of some atoms is observed. The absolute configuration at the phosphorus atom in1 of the components of diastereoisomeric mixture has been established.
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    URL: http://dx.doi.org/10.1007/BF02018694
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  • 22
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    Crystal and molecular structure of [H3O·18-crown-6]2-[ReCl6] isolated from a liquid clathrate medium (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 59-61 
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    ISSN: 1572-8854
    Keywords: Oxonium ion ; liquid clathrate ; rhenium-containing anion
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of [H3O·18-crown-6]2[ReCl6]1 is reported. Crystal data for1: trigonal, space group R $$\bar 3$$ ,a=13.857(2) Å,c=10.154(2) Å,D c =2.85 g/cm3,Z=3,R f =0.073,R w =0.064. The oxonium ion is observed to be crystallographically disordered lying 0.37 Å on both sides of the plane defined by the crown ether oxygen atoms. The anion resides on a crystallographic $$\bar 3$$ position forming a slightly distorted octahedron.
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    URL: http://dx.doi.org/10.1007/BF02018698
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  • 23
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    Index abstracts (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 653-655 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01991959
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    Crystal and molecular structure of di-μ-chlorobis[N-(2-hydroxyethyl)salicylideneiminato-N,O,O′ copper(II)] methanol solvate (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 43-46 
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    ISSN: 1572-8854
    Keywords: Dinuclear units ; dimeric ; geometry
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The structure of the title compound, [Cu2Cl2(C9H10NO2)2]·CH3OH, has been determined from single crystal X-ray diffraction data. The dinuclear units crystallize in the orthorhombic space group P212121 with 4 formula units in a cell of dimensions:a=9.707(1),b=11.785(2),c=19.843(3)Å. The notable feature of the molecular structure is that it is dimeric with distorted square-pyramidal geometry at each, copper center. The two bridges are formed by C11 and C12 atoms where C11 is equatorial to Cu1 and apical to Cu2 and vice versa for atom C12. The apical Cu1−C12 and Cu2−C11 distances are 2.778(2) and 2.700(2)Å, respectively. The Cu1−Cu2 separation is 3.417(1)Å in the dimers. The geometry of the ligands and hydrogen bonds are discussed.
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    X-ray diffraction structure of the pentamethylcyclopentadienylruthenium complex Cp*Ru(NO)(ox) (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 5-8 
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    ISSN: 1572-8854
    Keywords: Oxalate ; transition-metal complex ; electrochemical exploration
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The reaction between the pentamethylcyclopentadienyl complex Cp*Ru(NO)Cl2 and oxalic acid in methanolic KOH affords the corresponding oxalate compound Cp*Ru(NO)(ox) in moderate yield. The title complex has been isolated and characterized in solution by IR and NMR (1H and13C) spectroscopy, and the solid-state structure has been established by X-ray diffraction analysis, which confirmed the presence of the chelating oxalate ligand in Cp*Ru(NO)(ox). Cp*Ru(NO)(ox) crystallizes in the triclinic space group $$P\bar 1$$ ,a=7.0875(9) Å,b=8.589(2) Å,c=12.784(4) Å, α=73.58(2)°, β=88.93(2)°, γ=66.86(2)°,V=682.7(8) Å3,Z=2,d calc=1.724 g·cm−3; R=0.053, Rw=0.071 for 1561 observed reflections withI〉3σ(I).
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    Mercury(II) dibromo-bis-(3-amino-5-mercapto-1,2,4-triazole): synthesis, crystal structure, and infrared characterization (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 63-66 
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    ISSN: 1572-8854
    Keywords: Monometallic units ; monodentate ligand ; sulfur and bromine atoms
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound C4H8N8S2HgBr2 was prepared and characterized by means of X-ray crystallography, and i.r. measurements. The crystals are orthorhombic, space group Pbcn (no. 60) witha=9.707(2),b=8.609(1),c=16.128(2) Å, andZ=4. The compound exhibits discrete monometallic units with the 1,2,4-triazole molecule acting as a monodentate ligand. The structure consists of units in which the mercury atom is coordinated in a distorted tetrahedral geometry by two sulfur and two bromine atoms. The NH and NH2 group of the 3-amino-5-mercapto-1,2,4-triazole unit are involved in intermolecular hydrogen bonds. Infrared bands are diagnostic of the coordination environment around the metal atoms.
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    Molecular structure of 3-(3-oxo-bicyclo[2.2.1]hept-5-en-2-yl)-oxirane-2-carboxylic acid methyl ester (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 81-84 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; epoxy ester
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of an epoxy ester is described. The structure has been solved by vector search methods and refined by least squares methods toR 1=0.0372 [I〉2σ(I)]. The structure consists of two independent molecules in the asymmetric unit. These molecules are chemically the same. Crystal data: C11H12O4, triclinic, space group $$P\bar 1$$ ,a=10.324(3),b=10.553(7),c=10.869(5)Å, α=61.77(4), β=88.64(4), γ=88.16(6)°,V=1042.7(9)Å3,Z=4.
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    Structure of 1-(2′-tosyloxyethoxy)-8-tosyloxy-9,10-anthraquinone (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 677-681 
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    ISSN: 1572-8854
    Keywords: Anthraquinone ; crystal structure ; intramolecular hindrance
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound crystallizes in the monoclinic space group, P21/c;a=12.938(1),b=11.041(1),c=19.285(2) Å, β=104.314(8)°,Z=4. Refinement based on 1660 unique observed reflections converged toR=0.054. The anthraquinone moiety is distorted due to intramolecular steric hindrance from the tosylate groups.
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    Synthesis and crystal structure of a dinuclear organometallic phosphonium ylid complex, [(η5-C5H5(CO)C2(ε-CO)(ε-CHP(C6H5)3)+][PF – 6 ] (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 683-690 
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    ISSN: 1572-8854
    Keywords: Organoiron complex ; dinuclear complex ; crystal structure ; phosphonium ylid
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound crystallizes in the centrosymmetric monoclinic space group P21/n withZ=4. The cation consists of two (η5-C5h5)Fe(CO) units which are linked via a metal-metal bond (Fe(1)−Fe(2)=2.530(1) Å), a bridging carbonyl ligand (Fe(1)−C(4)=1.912(8) Å. Fe(2)−C(4)=1.940(9) Å) and a bridging phosphonium ylid ligand (Fe(1)−C(1)=1.991(6) Å, Fe(2)−C(1)=1.985(6) Å and C(1)−P(1)=1.781(6) Å).
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    Gedunin, ad-seco limonoid (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 707-711 
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    ISSN: 1572-8854
    Keywords: Gedunin ; d-seco limonoid ; natural insecticides
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Chloroform/Methanol extraction of the bark ofCedrela salvadorensis (Meliaceae), followed by chromatography afforded the crystalline C28H34O7 terpene. The structure first proposed by spectroscopy is confirmed by this X-ray analysis as 7α-acetyloxy-14,15:21,23-diepoxy-4,4,8-trimethyl-d-homo-24-nor-17-oxachola-1,20,22-triene-3,16,-dione. The title compound crystallized in the orthorhombic space groupP212121 with unit cell parametersa=10.243(2),b=13.356(3) andc=18.058(4) Å. The molecule is comprised of a six-membered tetracyclic skeleton, with a circular arc overall conformation. No intermolecular hydrogen bonding is indicated.
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    Crystal and molecular structure of [(C6H5)2P(=0)(CH2CH2N(CH3)3 +][I−] (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 747-752 
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    ISSN: 1572-8854
    Keywords: Phosphine oxide ; quaternary ammonium ; water-soluble phosphine ; crystal structure ; hydrogen bonding
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound crystallizes in the centrosymmetric triclinic space group $$P\bar 1$$ withZ=4. The crystallographic asymmetric unit contains two independent cations; interatomic distances within these include P=O=1.47(1) and 1.47(1) Å, P−C6H5=1.78(2)–1.81(1)Å and P−CH2CH2NMe3 +=1.80(1) and 1.81(1) Å. The phosphine oxide moiety is involved in intermolecular hydrogen bonding ()...H−C, with O...H≥2.42Å) and the iodide is involved in I...H−C contacts with I...H≥3.10Å.
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    Crystal structure of pyrazole derivatives. IV. 5-chloro-4-chlorosulfonyl-3-methyl-1-phenylpyrazole (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 759-762 
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    ISSN: 1572-8854
    Keywords: Pyrazole ; chlorosulfonyl ; X-ray diffraction
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound crystallizes in space groupP2 1/a witha=17.063(1),b=13.208(1),c=21.260(2) Å, β=99.51(1)°,V=4726(1) Å3,Z=16, there are four independent molecules in the asymmetric unit. The phenyl and pyrazole rings are planar, to within experimental accuracy, making different dihedral angles in the independent molecules: 42.2(1), 129.5(1), 52.5(1), and 46.2(1)°.
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    Future contributions (1996)
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    Journal of chemical crystallography 26 (1996), S. 791-791 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01664657
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    4- and 5-nitroindane (1996)
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    Journal of chemical crystallography 26 (1996), S. 815-821 
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    ISSN: 1572-8854
    Keywords: Structure ; indane ; indane derivatives ; nitroindanes ; crystallography ; nmr ; infrared ; ultraviolet
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Mononitration of indane produces a mixture of 4- and 5- nitroindanes. Crystallization from mixtures occurs after distillation improves composition of a major component to above 80%. 4-Nitroindane: triclinic, space group $$P\bar 1$$ (#2),a=7.332(4) Å,b=8.304(4) Å,c=8.358(4) Å, α=61.43(4)°, β=67.60(4)°, γ=70.15(4)°,V=405.4(4) Å3,Z=2. Non-H-atoms are nearly planar, aliphatic H's are eclipsed. 5-Nitroindane: monoclinic, space groupP21/c (#14),a=10.946(8) Å,b=15.643(10) Å,c=9.415(6) Å, β=92.34(5)°,V=1611(2) Å3,Z=8. Non-H-atoms in the two molecules differ in torsion of the nitro group with respect to indane and fold of the nonbenzylic methylene group. Semiempirical calculations (PM3) suggest that distorsion from planarity may be associated with the two lowest energy vibrational modes. Uv, ir, ms, proton, and13C-nmr spectra are correlated with the solid state structures.
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    NMR and crystallographic evidence for polymorphism of the N-phenyl-N′-[1-(3-(phenyl-4-piperazinyl)propan-2-ol)]urea (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 807-814 
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    ISSN: 1572-8854
    Keywords: NMR ; polymorphism ; racemate ; conglomerate ; enantiomer ; N-aryl(alkyl)-N′-1-(propan-2-ol)ureas
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract NMR spectroscopy and single-crystal X-ray analysis have been used to characterize polymorphism of the racemate of the N-phenyl-N′-[1-(3-(phenyl-4-piperazinyl)propan-2-ol)urea displaying an analgesic activity. The crystal structures of the monoclinic form,R m witha=4.788(1),b=9.432(7),c=40.791(5) Å, β=90.93(1)°, space groupP21/n,Z=4 and of the orthorhombic form,R o witha=10.948(3),b=8.896(3),c=38.857(6) Å, space groupPbca,Z=8, have been determined. In addition, the crystal structure of an enantiomer orthorhombic,E o, isolated from a conglomerate, witha=4.787(3),b=9.461(2),c=40.809(10) Å, space groupP212121, Z=4, has also been determined. The three conformations have been compared when the molecules have the same relative configurations.
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    The molecular structure of acetato[2-(pyridin-2′-yl)phenyl]mercury(II) (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 123-126 
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    ISSN: 1572-8854
    Keywords: Mercury(II) compounds ; monoorganomercury compound ; X-ray crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal structure of the title compound was determined by X-ray crystallography. The compound crystallizes in the monoclinic crystal system witha=8.152(4),b=17.994(7),c=8.634(9) Å, β=108.92(5)°, space group P21/c (N:14),V=1198.02 Å3,Z=4. The mercuryl(II) atom forms two strong, almost colinear bonds (bond angle 176.1(4)°) with a carbon of the phenyl ring (Hg−C=1.99(1) Å) and one of the acetate oxygen atoms (Hg−O(1)=2.005(7) Å). These primary bonds are supplemented by secondary intramolecular interactions with the pyridine nitrogen (Hg...N=2.727(9) Å) and the other acetate oxygen (Hg...O(2)=2.925(8) Å), although the latter is very weak and the acetate anion therefore practically monodentate. Weak additional intermolecular Hg−C and Hg−O(1)interactions contribute to the lattice structure.
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    Some compounds along the pathway to unsymmetrically substituted secopentaprismanes (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 721-737 
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    ISSN: 1572-8854
    Keywords: Diels-Alder adducts ; quinones ; norbornenes
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract In the preparation of an unsymmetric, polyfunctional [5]-secoprisrnane hexachlorocyclopentadiene and 5,5-dimethoxy-1,2,3,4-tetrachlorocyclopentadiene were added sequentially to benzoquinone via Diels-Alder reactions. At one point oxidation of the hydroquinone of the diadduct is necessary, and cerium (IV) ammonium nitrate (CAN) is a common oxidizing agent. Oxidation of the diadduct with CAN led to cleavage of the dimethoxy bridge forming a substituted naphthoquinone. The structures of five Diels-Alder adducts and two reaction products of the naphthoquinone are discussed.
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    Solid-state formation of an inclusion compound of cholic acid withp-toluidine (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 185-189 
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    ISSN: 1572-8854
    Keywords: Solid-solid reaction ; inclusion compound ; p-toluidine ; cholic acid ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Cholic acid undergoes solid-solid reactions with some aromatic molecules to form inclusion compounds. Simple shaking of a mixture of powdered cholic acid andp-toluidine results in formation of the 1∶1 (host:guest) inclusion compound which has the same structure as that formed by conventional crystallization methods: monoclinic space groupP21 witha=13.577(4),b=8.078(2),c=14.182(6) Å, β=114.42(3)°,Z=2 andR 1=0.061 for 2680 unique reflections.
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    Structure of acetato(meso-5,10,15,20-tetraphenylporphyrinato)gallium(III): Ga(tpp)(OAc) (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 203-207 
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    ISSN: 1572-8854
    Keywords: Gallium ; porphyrinato ; acetate
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound, Ga(tpp)(OAc), crystallizes in the space group P21/n witha=10.628(2),b=16.176(2),c=20.750(2), Å, β=92.64(2)°, andZ=4. The gallium atom has a squarepyramidal coordination geometry formed by the four nitrogen atoms of the porphyrinato group (Np) and the acetate ion. The geometry around the gallium center of the Ga(tpp)(OAc) molecule has Ga−O(1)=1.874(4) Å and average Ga−Np(porphyrin nitrogen)=2.056(4) Å. The acetate group is unidentately coordinated to the gallium (III) atom. Ga-71 NMR spectroscopy provides a complementary method for investigation of the acetate ligand. Combining the calculated value of τc, 29.0 ps, with the measured Ga-71 quadrupolar relaxation time, T1Q=11.1 μs, the quadrupole coupling constant of Ga-71 is 28.1 MHz. This further supports that Ga is covalently coordinated to the acetate and tpp in Ga(tpp)(OAc). The methyl and carbonyl carbons of the acetate group are separately located at 20.4 and 168.8 ppm at 24°C for the Ga(tpp)(OAc).
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    “Trimethyl lock” facilitated spirocyclizations: A structural analysis (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 209-214 
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    ISSN: 1572-8854
    Keywords: Trimethyl lock ; lactonization ; spirocyclization ; prodrug ; x-ray ; facile cyclization
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract A “trimethyl lock” was shown earlier to significantly facilitate certain cyclization reactions. Our renewed interests in such facile cyclization systems stemmed from their potential applications in the preparation of redox-, esterase-, and phosphatase-sensitive prodrugs. Furthermore, such systems have also been used for the development of redox-sensitive protecting groups for amines and alcohols. However, there is an undesirable spirocyclization reaction associated with certain “trimethyl lock” facilitated cyclization systems. In an effort to probe factors important for the controlling of the undesirable spirocyclization reaction, we undertook the X-ray crystallographic studies of the such “trimethyl lock” facilitated spirocyclization systems. The spirocyclization product was crystallized from ethyl acetate/hexane mixture (space group: P21/c,a=13.467(1),b=13.297(2),c=13.626(8) Å, β=92.120(6)°. It was found that spirocyclization results in release of steric congestion caused by the “trimethyl lock” to a larger degree than the desired lactonization. However, this release of steric congestion itself is not enough to bring about the cyclization. A kinetically reactive nucleophile is also essential for the initiation of the spirocyclization reaction. This is consistent with the fact that such spirocyclization reactions require specific base catalysis.
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    Tonalensin, a 5,10-seco-neoclerodane diterpenoid (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 239-242 
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    ISSN: 1572-8854
    Keywords: Tonalensin ; 5,10-seco-neoclerodane ; diterpenoid ; cyclodeca-1,3,5-triene
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract We report the X-ray study on the structure of a newseco-neoclerodane diterpenoid, tonalensin, isolated from the aerial parts ofSalvia tonalensis. The compound crystallizes in the monoclinic space groupP21 witha=10.146(2),b=7.620(2),c=11.316(2) Å, β=109.58(2)°. Thetrans,cis,cis-cyclodeca-1,3,5-triene ring adopts a boat-chair conformation in which the Δ1,3,5-triene system is no longer coplanar. The γ-lactone and furan rings are essentially planar, while both five-membered rings of the dioxabicylooctane moiety arecis-fused and adopt a twist conformation.
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    Structural and spectral studies of N-trans-cinnamylidene-m-toluidine and N-trans-cinnamylidene-m-chloroaniline (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 243-247 
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    ISSN: 1572-8854
    Keywords: Schiff base ; cinnamylidene ; chloroaniline
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract N-trans-cinnamylidene-m-toluidine (1) C16H15N, and N-trans-cinnamylidene-m-chloroaniline (2) C15H12NCl form isomorphous crystals which are monoclinic, space group P2l/c, with unit cell dimensionsa=5.967(2),b=13.793(3),c=15.048(5) Å, β=91.97(3)° anda=5.868(2),b=13.788(4),c=15.191(4) Å, β=91.87(3)°, respectively. The single-crystal X-ray structure determinations of the title compounds revealtrans structures. Ring (A) C10–15 and ring (B) C1–6, are practically planar in both structures with dihedral angels of 61.3(3) and 63.6(2)°, respectively.1H nmr, u.v. and i.r. spectra are also reported.
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    X-ray crystal structure oftrans-dinitratotetrapyridinezinc(II)-pyridine solvate, a clathrate compound (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 277-280 
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    ISSN: 1572-8854
    Keywords: Clathrate ; zinc complex ; pyridine ; octahedral framework
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The X-ray structure oftrans-dinitratotetrapyridinezinc(II)·2 pyridine has been determined. Clear colorless crystals of the complex crystallize in the orthorhombic space group Ccca, with cell dimensionsa=12.108(3),b=14.966(7) andc=17.113(4)Å;V=3101.0(18)Å3 and Z=4. Unique reflections, 755, withI net〉3σ (I) on refinement afforded values ofR=0.069 andR w=0.075.
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    Synthesis and X-ray structure of p-tolyl phenylthioglyoxylate (1996)
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    Journal of chemical crystallography 26 (1996), S. 231-234 
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    ISSN: 1572-8854
    Keywords: α-oxo-Thioester ; thioglyoxylate
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound (C15H12O2S) is triclinic witha=7.077(10),b=8.825(2),c=11.068(2) Å, β=106.66(3)o, Z=2, and space group PĪ. The significant structural features lies in the two carbonyl groups of the thioglyoxylate which are oriented antiperiplanar to each other [−168.2(2)o]. The central C(8)−C(9) bond is 1.553(3) Å. The phenyl rings are twisted with respect to the carbonyl groups. Short contacts are present between S and O(1) [2.652(2) Å] and also between S and O(2) [2.758(2) Å].
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    The crystal structure of tris(4-methylpyridine) tricarbonylmolybdenum(0) (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 235-237 
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    ISSN: 1572-8854
    Keywords: fac-Octahedral ; monoclinic ; π-complexes
    Source: Springer Online Journal Archives 1860-2000
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    Notes: Abstract The title compound, Mo(4-CH3C5H4N)3(CO)3, is monoclinic, P21/c, with cell dimensionsa=10.385(1),b=13.572(2),c=15.522(2) Å, β=105.08(1)°,Z=4. The complex isfac-octahedral with approximate three-fold symmetry. The Mo−C bond lengths are 1.901–1.904(7) Å, distinctly shorter than in the parent Mo(CO)6, and the Mo−N bond lengths are 2.297–2.331(5) Å.
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  • 46
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    Book review (1996)
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    Journal of chemical crystallography 26 (1996), S. 249-249 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
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  • 47
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    Index abstracts (1996)
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    Journal of chemical crystallography 26 (1996), S. 257-259 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
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  • 48
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    Synthesis ofcis-[Ru{4,4′-(t-Bu)2bpy}2(PPh3)Cl+][ClO 4 − ] and the crystal structure of its disordered hemiacetonitrile, hemitoluene solvate (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 267-275 
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    ISSN: 1572-8854
    Keywords: Ruthenium(II) complex ; disordered structure ; crystal structure ; solvate ; triphenylphosphine ; bipyridyl
    Source: Springer Online Journal Archives 1860-2000
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    Notes: Abstract The complexcis-[Ru{4,4′-(t-Bu)2bpy}2(PPh3)Cl+][ClO 4 − ·0.5(toluene)·0.5(MeCN), where 4,4′-(t-Bu)2bpy=4,4′-di(t-butyl)-2,2′-bipyridyl crystallizes with an ordered racemic mixture of the chiral cations in the centrosymmetric triclinic space group $$P\bar 1$$ (No. 2). The structure was refined toR=4.42% for those 6426 reflections with 20=5–50o and |F o|〉6σ(F). Ruthenium ligand distances are Ru−Cl=2.423(2)Å, Ru−PPh3=2.346(2)Å and Ru−N=2.056(4)–2.098(4)Å. Both the Ru(II)-containing cation and the perchlorate anion are ordered, but the toluene and acetonitrile exhibit an interesting type of scrambled disorder about the inversion center atx=1,y=1/2,z=0.
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    Crystal structure of a highly hydrated tristrontium phosphate, Sr9(PO4)6·16H2O (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 341-346 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; hydrated phosphate ; layer-type structure ; strontium phosphate ; strontium phosphate hydrate
    Source: Springer Online Journal Archives 1860-2000
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    Notes: Abstract The crystal structure of a highly hydrated tristrontium phosphate, nonastrontium hexakis(phosphate) hexadecahydrate, Sr9(PO4)6·16H2O, has been determined by single crystal X-ray diffraction. The crystals are monoclinic,a=15.203(2),b=6.488(1),c=18.984(7) Å, β=98.42(2)o, space groupP2/c (No. 13),Z=2,V=1852.3 Å3,d c =2.951 Mg·m−3. The structure was refined by full-matrix least-squares techniques toR=0.038,R w =0.051, for 2329 reflections with I≥3σ(I). The structure can be described in terms of a layer-type arrangement parallel to (100). One layer consists of a compact assembly of columns of Sr and PO4 ions in a pseudohexagonal arrangement resembling an apatitic structure. A second layer containing all the water molecules and one PO4 ion that occupies the interstitial space may be referred to as the hydrated layer. The structure has an overall similarity to that of octacalcium phosphate and can be considered as a model for amorphous calcium phosphate.
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    Index abstracts (1996)
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    Journal of chemical crystallography 26 (1996), S. 377-380 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
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    Resolution of optical isomers of 4-amino-p-chlorobutyric acid lactam by co-crystallization (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 369-370 
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    Distortions in nitramine substituted cubanes: The structures of N,N′-dinitro-1,4-diaminocubane, N,N′-dinitro-N,N′-(2-pyridyl)-1,4-diaminocubane, and 1,2,4,7-tetrakis(N-methoxycarbonylnitramino)cubane (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 381-388 
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    ISSN: 1572-8854
    Keywords: Nitramine structures ; cubane structures ; nitramine substituted cubanes
    Source: Springer Online Journal Archives 1860-2000
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    Notes: Abstract The structures of three nitramine substituted cubane molecules, N,N′-dinitro-1,4-diaminocubane (1), N,N′-dinitro-N,N′-(2-pyridyl)-1,4-diaminocubane (2), and 1,2,4,7-Tetrakis(N-methoxycarbonylnitramino)-cubane (3), have been determined.1 crystallized in the space group P21/a with cell dimensionsa=6.545(1),b=9.331(1),c=7.459(1) Å, β=105.80(1),2 crystallized in the monoclinic space group P21/a with cell dimensionsa=7.545(2),b=8.697(3),c=12.406(4 Å, β=96.28(3)°, while3 crystallized in the monoclinic space group P21/c with cell dimensionsa=10.866(3),b=6.866(2),c=16.167(6) Å, β=108.79(3)°. The metrical parameters of the cubane skeleton showed no significant deviations from those found in other similarly substituted cubane molecules. For2 and3 there were considerable distortions of the nitramine moiety from planarity in contrast to1 where the nitramine moiety was almost exactly planar. The bond distances and angles for the nitramine group in1 indicates a substantial introduction of double bond character into the N−N bond in1, achieved by delocalization of the amine π lone pair, compared with2 and3.
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    Molecular structure of 4-p-hydroxyphenyl-3,5-dimethylpyrazole monohydrate (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 127-131 
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    ISSN: 1572-8854
    Keywords: Achiral substances ; phenols ; pyrazoles
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of the monohydrate of 4-p-hydroxyphenyl-3,5-dimethylpyrazole have been determined by X-ray analysis. The compound crystallizes in the orthorhombicFddd space group witha=31.6886(19),b=22.6453(12),c=12.0800(4) Å,V=8668.6(8) Å3,Dc=1.264 g/cm3 andZ=32. The crystal packing is mainly due to strong O−H...O/N and N−H...O hydrogen bond interactions.
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    X-ray crystal structure of the copper(II)bis(2,2′-dipyridyl)dithiocarbamate, produced by an unusual reaction of CS2 with Cu−N bonds (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 141-145 
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    ISSN: 1572-8854
    Keywords: Copper(II)bis(2,2′-dipyridylamido) ; CS2 insertion ; copper(II)bis(2,2′-dipyridyl)-dithiocarbamate
    Source: Springer Online Journal Archives 1860-2000
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    Notes: Abstract The title compound was obtained from a CS2 solution of bis(2,2′-dipyridylamido)copper(II), by insertion of solvent into this complex. In the structure of the dithiocarbamate the metal atom is approximately square-planar coordinated by four S atoms from two chelating ligands. Considering the long interactions between the metal center and the S(2) atom from a centrosymmetrically related complex [Cu(1)...S(2)=3.230 Å], double bridged dimers are formed with the copper atoms in an elongated square-pyramidal coordination. The crystals are monoclinic, space groupP2 1/n witha=14.549(3),b=11.662(3)c=15.329(4) Å and β=114.79(2)°.
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  • 55
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    Heptacoordination in MnII, NiII, and CuII complexes of 2,6-diacetylpyridine bis (acetylhydrazone) (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 195-201 
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    ISSN: 1572-8854
    Keywords: Metal hydrazone complexes ; manganese complex ; nickel complex ; copper complex ; x-ray structure ; heptaccordination
    Source: Springer Online Journal Archives 1860-2000
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    Notes: Abstract Manganese(II), nickel(II), and copper(II) complexes of 2,6-diacetylpyridine bis (acetylhydrazone) (H2dapac) have been synthesized and structurally characterized by X-ray diffraction methods. [Mn(H2dapac) (OH2)2](NO3)2 crystallizes in the monoclinic space groupP21/c witha=11.145(3),b=10.723(4),c=17.189(2) Å, β=92.81(2)° andZ=4; [Ni(H2dapac)(OH2)2] (NO3)2·H2O crystallizes in the monoclinic space groupP21 witha=9.994(3),b=14.423(4),c=7.697(2)Å, β=100.37(2)°, andZ=2; [Cu(H2dapac)(OH2)2](NO3)2·H2O crystallizes in the orthorhombic space groupPbcn witha=20.986(5),b=14.552(3),c=6.905(1)Å andZ=4. In each case the metal atom has a slightly distorted pentagonal bipyramidal environment, the equatorial positions being occupied by three nitrogen and two oxygen atoms from the hydrazone ligand and the apices by two water molecules. The crystalline cohesion in ensured by a three-dimensional network of hydrogen bonds involving the complex cations, the nitrate anions, and, where present, the uncoordinate water molecules.
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    Crystal structures and physical chemical properties of nedocromil zinc heptahydrate and nedocromil magnesium pentahydrate (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 167-178 
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    ISSN: 1572-8854
    Keywords: Zinc ion coordination ; magnesium ion coordination ; nedocromil ; hydrates ; water molecule channel ; thermal analysis ; thermal dehydration
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal structure of one of the hydrated forms of nedocromil zinc, the heptahydrate, and that of one of the hydrated forms of nedocromil magnesium, the pentahydrate, have been determined. Crystal data: zinc salt,a=11.769(3),b=7.000(2),c=14.022(4); Å; β=105.35(2)°; monoclinic, space groupP21,Z=2;magnesium salt,a=7.460(1),b=10.233(2),c=13.934(2) Å, α=86.54(1)°, β=79.74(1)°, γ=77.25(1)°; triclinic, space groupPĪ,Z=2. The major differences between the crystal structures are the environment and bonding of the cations. The zinc cation is linked directly to the carbonyl oxygen of the pyridone ring and to five water molecules in an octahedral coordination. The magnesium cation is linked directly to two different carboxyl oxygens, one in asyn orientation and the other in ananti orientation in different asymmetric units and to four water molecules in an octahedral coordination. Thermal analytical methods show that the zinc salt hydrate undergoes thermal dehydration at lower temperatures than the magnesium salt hydrate. This behavior may be related to the presence of continuous water channels in the zinc salt hydrate and to their absence in the magnesium salt hydrate. For each salt hydrate 1 mole of water is lost at a higher temperature than the other waters.
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    X-ray crystal and molecular structure of 2,3-dideoxy-4-thio-d-arabino-heptonic acid 1,4-lactone: a key intermediate for syntheses of 2′, 3′-dideoxy-4′-thio-l-nucleosides (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 509-513 
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    ISSN: 1572-8854
    Keywords: 2,3-Dideoxy-4-thio-d-arabino-heptonic acid 1,4-lactone ; diastereoselective synthesis ; thiofuranose ; structure of C10H16O4S
    Source: Springer Online Journal Archives 1860-2000
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    Notes: Abstract The structure of 2,3-dideoxy-4-thio-d-arabino-heptonic acid 1,4-lactone has been determined by X-ray diffraction. Crystals of the compound are orthorhombic, space groupP212121, with cell dimensionsa=11.555(5),b=10.451(5),c=9.604(5) Å, andZ=4. The diffraction experiment has allowed to assign the absolute configuration (4R, 5R, 6R) to the chiral centers of the molecule.
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    X-ray structure of tricyclohexylmethyl chloride (1996)
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    Journal of chemical crystallography 26 (1996), S. 539-542 
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    Keywords: Tricyclohexylmethyl chloride ; structure ; tricylohexylmethyl
    Source: Springer Online Journal Archives 1860-2000
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    Notes: Abstract The X-ray crystallographic structure of tricyclohexylmethyl chloride, a precursor of the tricyclohexylmethyl radical, has been determined. Colourless tablets of C19H33Cl crystallized from hexane/chloroform in the orthorhombic space group Pnma, with cell dimensions a=10.725(3),b=15.670(3),c=10.168(3) Å;V=1708.8(1.3) Å3;Z=4. 1586 reflections withI〉3 σ(I), and 302 with zero intensity, on refinement gaveR=0.046,R w=0.076. The three cyclohexyl rings are arranged to give the molecule a plane of symmetry containing the central C−H axis. The large volume per nonhydrogen atom, of about 21.3 Å3, is close to values found in the crystal structures of analogous tricyclohexyl compounds.
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    Synthesis and structural characterization of 5,6,15,16-tetradehydrobenzo[a]phenanthro[9, 10-e]cyclooctene, C24H12 (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 227-230 
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    ISSN: 1572-8854
    Keywords: 5,6,15,16-Tetradehydrobenzo[a]phenanthro[9, 10-e]cyclooctene ; planar dehydro[8]annulenes ; angle-strained alkynes
    Source: Springer Online Journal Archives 1860-2000
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    Notes: Abstract A benzo-phenanthro-fused planar cyclooctatetraene derivative, namely, 5,6,15,16-tetradehydrobenzo[a]phenanthro[9, 10-e]cyclooctene (5) was synthesized in two steps from the known benzo[a]phenanthro[9, 10-e]cyclooctene (6). Compound5 crystallizes in space groupPbam witha=9.828(2),b=19.466(4),c=15.901(3) Å, and Z=8. X-Ray analysis (MoKα radiation,R=0.060 for 1233 observed data) has shown that both independent molecules have the same planarC 2v configuration with averaged bond lengths of 1.381(7) and 1.208(7) Å for the phenanthrene C6a−C14b bond and the acetylenic C≡C bond, respectively.1H and13C NMR spectral results of 5 and 5,6,15,16-tetrabromo-5,6,15,16-tetrahydrobenzo[a]phenanthro[9, 10-e]cyclooctene (7) are also presented.
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    Future contributions toJournal of Chemical Crystallography (1996)
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    Journal of chemical crystallography 26 (1996), S. 251-251 
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    Source: Springer Online Journal Archives 1860-2000
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    Molecular structure of [(tBu)2Al(μ-NHtBu)]2 (1996)
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    Journal of chemical crystallography 26 (1996), S. 563-567 
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    Keywords: Crystal structure ; aluminum ; amide
    Source: Springer Online Journal Archives 1860-2000
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    Notes: Abstract The crystal and molecular structure of [(tBu)2Al(μ-NHtBu)]2 has been determined. The unit cell contains two independent molecules with only slight variation in the orientation of thetert-butyl ligands. Crystal data: Triclinic, $$P\bar 1$$ ,a=9.0138(6),b=10.2944(8),c=15.791(1) Å, α=91.262(6), β=89.822(6), γ=106.141(6)°,V=1407.2(2) Å3,Z=2,R=0.039,R w=0.041.
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    Index abstracts (1996)
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    Journal of chemical crystallography 26 (1996), S. 523-526 
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    Source: Springer Online Journal Archives 1860-2000
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    Crystal structure, physical and photophysical properties of a platinum(II) complex coordinated to the biphenyl dianion and cyclooctadiene (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 527-531 
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    ISSN: 1572-8854
    Keywords: Platinum(II) molecules ; biphenyl dianion ; cyclooctadiene
    Source: Springer Online Journal Archives 1860-2000
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    Notes: Abstract The complex, Pt(bph)(COD), where bph is the biphenyl dianion and COD is 1,5-cyclooctadiene, crystallizes in the orthorhombic space groupPbca witha=12.178(4) Å,b=9.693(3) Å andc=25.344(9) Å andZ=8. The Pt−C distances to the olefinic carbon atoms that result from the π electron donation of the COD ligand are in the range 2.20(3)−2.27(3) Å and the Pt−C distances to the σ bonded bph ligand are shorter at 2.01(3)−2.03(2) Å. The lowest energy absorption of the complex is at 383 nm (ε=1.2×103). The emission spectrum is structured in fluid solution at room temperature with the emission energy maximum at 537 nm, φcm, and τ=1.93 μs. Temperature dependent emission lifetime measurements result in ak o value of 2.69×104, a preexponential factor of 2.47×106 and a ΔE1 value of 324 cm−1.
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    Future contributions to Journal of Chemical Crystallography (1996)
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    Journal of chemical crystallography 26 (1996), S. 309-309 
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    Source: Springer Online Journal Archives 1860-2000
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    Conformational studies of substituted nitroanilines: geometry of 2-methyl-5-nitroaniline (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 319-324 
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    ISSN: 1572-8854
    Keywords: Nitroaniline derivatives ; 2-methyl-5-nitroaniline ; nonlinear optic ; spectroscopic study ; structure determination ; hydrogen bonds
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound (C7H8N2O2), is monoclinic, space group P21/n, witha=9.552(2),b=5.677(2),c=13.586(3)Å, β=92.68(2)0, andD x=1.374 g-cm−3 forZ=4. The refinement converged toR=0.043,wR=0.038. The molecule is approximately planar, with dihedral angles of 3.7(2.1)0 between the amino group and the aromatic ring, and 3.2(2)0 between the nitro group and the ring. According to the UV spectrum in solution, the molecular geometry indicates weak intramolecular charge transfer. The three-dimensional structure is stabilized by three intermolecular H bonds. A bifurcated one induces the formation of chains along $$[10\bar 1]$$ , while the other two link molecules that belong to adjacent chains and are related by an inversion center.
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    The disordered structure of (p-tolythiomethyl)triphenylgermanium (1996)
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    Journal of chemical crystallography 26 (1996), S. 643-646 
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    ISSN: 1572-8854
    Keywords: Organogermanium ; disordered crystal structure
    Source: Springer Online Journal Archives 1860-2000
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    Notes: Abstract The disordered crystal structure of Ph3GeCH2SC6H4Me has been determined in space groupC2/c with cell dimensionsa=16.916(8),b=11.110(8),c=24.217(16)Å, and β-98.86(2)°. The structure can be represented by two overlapping images which are only partially resolved. The germanium atom is in a distorted tetrahedral environment and refinement converged atR=0.049. The crystal structure of a similar organogermanium compound, Ph3GeCH2SO2C6H5, which crystallizes in space group Cmca witha=11.037(2),b=17.077(3), andc=23.016(6)Å, is also shown to be highly disordered.
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    Structure of the [5S,15S] isomer of the macrocyclic complex, [La(NCS)3(C24H30N6)] (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 9-13 
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    ISSN: 1572-8854
    Keywords: Lanthanum ; hexaazamacrocyclic complex ; structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of the [5S,15S] isomer of the [LaL(NCS)3] complex (L=C26H30N6) was determined by single crystal X-ray diffraction analysis. The compound crystallizes in the orthorhombic space group P212121 witha=13.647(4),b=19.504(4),c=11.606(4)Å. The 9-coordinate La(III) is bound to the N atoms of three monodentate isothiocyanates and to the six N atoms of the macrocycle ligand L, which has an 18-membered, six-nitrogen donor cavity and two peripheral −CH3 substituents.
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    Structure of N-(2-thiophenyl)-salicylaldimino-diethylamino nickel(II) complex (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 29-32 
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    ISSN: 1572-8854
    Keywords: Schiff base ; diethylamine ; saliclyaldimine
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract N-(2-thiophenyl)-salicylaldimino-diethylamino nickel(II) complex crystallizes in the orthorhombic crystal system witha=19.089(4),b=14.268(7),c=12.091(4) Å, space group Pbca,Z=8, andD x =1.449 g cm−3. The central nickel atom is coordinated with S, O, and N atoms. The coordination plane is nearly planar and nearly perpendicular to the diethylamine plane which consist of N(2), C(14), C(15), C(16), and C(17).
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    Crystal structure of the keto-enamine form of (+) (1S,2S)-2-(2-hydroxybenzylidene)amine-1-phenyl-1,3-propanediol (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 47-51 
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    ISSN: 1572-8854
    Keywords: X-ray structure ; N-salicylideneamine ; Schiff base ; tautomeric equilibrium ; keto-enamine tautomer
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound crystallizes in the orthorhombic space group P212121, withZ=4,a=6.068(1)Å,b=10.922(1)Å, andc=21.713(2)Å. The compound is the chiral ligand of a copper complex used as an enantioselective catalyst. It crystallizes from methanol in the keto-enamine form, though the enol-imine isomer predominates in the solution. Most N-salicylideneamines studied by X-ray are enol-imines. The two tautomeric forms may interchange through anintramolecular hydrogen bond and the distances between non-H atoms in the resulting cyclic −O−H...N=C−C=C- or −C=O...H−N−C=C- fragment may be misleading, so that H atom position is the crucial factor for determination of the proper tautomeric form.
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    Synthesis and structure of the molecular complex between N-(N′, N′-dimethylaminopropyl)phenothiazine hydrochloride and 7,7,8,8-tetracyano-p-quinodimethane (DAPP-TCNQ) (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 53-58 
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    ISSN: 1572-8854
    Keywords: Molecular complex ; donor ; acceptor ; TCNQ salt ; phenothiazine
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Synthesis, spectroscopic, and X-ray structural analysis of the molecular complex between the N-(N′, N′-dimethylaminopropyl)phenothiazine hydrochloride, monohydrate, (DAPP) and 7,7,8,8-tetracyano-p-quinodimethane (TCNQ), has been carried out. Crystals of C29H27N6OSCl are monoclinic, P21/c,a=12.190(2),b=7.695(2),c=28.928(3)Å, β=91.68(1)°. The molecular complex consists of DAPP as donor binding to TCNQ as acceptor by the thiazine central ring and one of the aromatic rings stacking in parallel planes along thec-axis with an interplanar separation of 3.24Å and 3.16Å, respectively. The electronic and epr spectra of the complex are discussed.
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    PhPMe2 ligand substitution in the tetracobalt cluster Co4(CO)10(μ4-PPh)2: X-ray diffraction structure of Co4(CO)8(PPhMe2)2(μ4-PPh)2 (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 75-79 
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    ISSN: 1572-8854
    Keywords: Tetracobalt cluster ; phosphine ligand ; regiochemistry
    Source: Springer Online Journal Archives 1860-2000
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    Notes: Abstract The thermal substitution chemistry of the tetracobalt cluster Co4(CO)10(μ4-PPh)2 with the phosphine ligand PhPMe2 (2.5 equiv) has been explored and found to afford the bis(phosphine)-substituted cluster Co4(CO)8(PPhMe2)2(μ4-PPh)2 as the major reaction product. The regiochemistry and stereoselectivity exhibited by the two phosphine ligands in Co4(CO)8(PPhMe2)2(μ4-PPh)2 have been unambiguously established by X-diffraction analysis as having a 1,3-cis orientation. Co4(CO)8(PPhMe2)2(μ4-PPh)2 crystallizes in the monoclinic space group P21/n,a=10.314(1) Å,b=18.051(3) Å,c=21.313(2) Å, β=90.10(1)°,V=3968.0(8) Å3,Z=4,d calc=1.590 g cm−3;R=0.051,R w=0.042 for 4987 observed reflections withI〉3σ(I). Generalizations concerning the stereochemical disposition of two P-ligands about the Co4(CO)8P2(μ4-PPh)2 (where P=phosphine or phosphite) polyhedron are discussed with respect to the cone angle of the P-ligand and its steric interactions with the capping phenylphosphinidene group.
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    A hydrogen-bonded dichloromethane-perchlorate-water channel in the crystal structure ofcis-[Ru(bpy)2{PPh-(o-tolyl)2}Cl+][ClO4 −]·CH2Cl2·H2O (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 67-73 
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    ISSN: 1572-8854
    Keywords: Ruthenium(II) ; bipyridyl ; phenyldi(o-tolyl)phosphine ; solvate ; hydrogen bonding ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The complexcis-[Ru(bpy)2{PPh(o-tolyl)2}Cl+][ClO4 −] crystallized from a solution in dichloromethane as the dichloromethane-water solvate. The structure was refined toR=4.5% for those 2433 reflections with |F o|〉6σ(|F o|). The octahedral Ru(II) cation is associated with metal-ligand distances as follows: Ru−Cl=2.434(3)Å, Ru-PPh(o-tol)2=2.382(2)Å, and Ru−N=2.037(7)–2.088(7)Å. The structure is stabilized by a hydrogen-bonded CH2Cl2...ClO4 −...H2O channel which incorporates adventitious water of crystallization.
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    The molecular structure of [bis-triphenylphosphine-silver(I) stearate], [((C6H5)3P)2Ag(O2C(CH2)16CH3)], solubilization of long alkyl chain silver carboxylates (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 99-105 
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    ISSN: 1572-8854
    Keywords: Silver ; stearate ; triphenylphosphine ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of [bis-triphenylphosphine-silver(I) stearate], [((C6H5)3P)2Ag(O2C(CH2)16CH3)], has been determined by single crystal X-ray analysis: the space group is PT witha=12.021(4),b=13.916(5)1,c=14.678(5) Å, α=95.952(5), β=101.249(6), γ=93.259(5)°,V=2388(2) Å3, andD calc=1.293 g/cm3 forZ=2. The silver is four coordinate: the carboxylate symmetrically chelates the silver while the triphenylphosphine ligands occupy the third and fourth coordination sites. The strong bonding nature of the phosphine ligands, as indicated by the Ag−P bond lengths, 2.446(3) and 2.424(3) Å, dominates the coordination sphere of the silver and forces the initial carboxylate ligand to rearrange from bridging to chelating resulting in weaker Ag−O bonds, as indicated by the extended Ag−O bond lengths, 2.399(8) and 2.449(8) Å. Unlike the free acid, the long hydrocarbon chain is not linear, and exhibits disorder in the lattice. The structure of the title complex explains the dramatic shift in solubility properties compared to the starting phosphine free silver carboxylate.
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    Palladium(II) and platinum(II) tetrakisthiourea dichloride bis(7-hydroxy-5-methyl[1,2,4]triazolo[1,5a]pyrimidine) dihydrate solvates (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 847-851 
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    ISSN: 1572-8854
    Keywords: Palladium(II) ; platinum(II) ; thiourea
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compounds palladium(II) and platinum(II) tetrakisthiourea dichloride bis(7-hydroxy-5-methyl[1,2,4]triazolo[1,5a]pyrimidine (Hmtpo)) dihydrate solvates, have been synthesized by reacting thecis-[MCl2(Hmtpo)2] (where M=Pt(II), Pd(II)) complexes with an excess of thiourea (tu) and the structure of the palladium compound was solved by X-ray diffraction. Crystals of [Pd(tu)4]Cl2·2Hmtpo·2H2O are triclinic with space groupPĪ and unit cell dimensionsa=7.972(1),b=9.049(1),c=11.808(2)Å, α=88.20(1), β=75.15(1), γ=76.54(1)o. The cation [Pd(tu)4]2+ is centrosymmetric involving four sulfur thiourea atoms in a near square planar environment. The triazolopyrimidine molecules, chloride anions and water molecules do not take part in the metal center coordination but interact by hydrogen bonding between them and the thiourea moieties. A comparison between powder diffraction data of palladium(II) and platinum(II) compounds clearly indicates that both compounds are isomorphous.
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    Index abstracts (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 89-92 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
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    The structure of a tetrabromotetrahydrodibenzocyclooctene (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 107-110 
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    ISSN: 1572-8854
    Keywords: 8-Ring conformation
    Source: Springer Online Journal Archives 1860-2000
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    Notes: Abstract 5, 6, 11, 12-Tetrabromo-5, 6, 11, 12-tetrahydrodibenzo[a, e]cyclooctene, C16H12Br4, crystallizes in monoclinic space group P21/c witha=8.6917(7),b=15.135(2),c=12.892(2) Å, β=101.836(8)°, V=1660.0(7) Å3,Z=4. The structure was refined toR=0.058 for 3137 observed reflections. The molecule has approximate C2 symmetry, with the eight-membered ring adopting the twist-boat conformation. The planes of the two phenyl rings form a dihedral angle of 117.3(2)°, C−Br distances range 1.965(5)–1.981(5) Å.
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    Structures of 8α-(2′-methylbutyryloxy)-9α-hydroxymontahibisciolide, a new skeletal type of sesquiterpene lactone, and of its precursor 8α-isobutyryloxy-9-oxo-germacra-4E, 1(10)Z-dien-6β,12-olide (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 753-757 
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    ISSN: 1572-8854
    Keywords: Sesquiterpene lactone ; melampolide ; montahibisciolide
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The structures of a new skeletal type of sesquiterpene lactone, containing a seven, five, fivering system, and of its putative precursor, a 9-oxo-melampolide, have been confirmed by single crystal X-ray structure determination. The central 5-membered ring of the new skeleton istrans-fused to the cycloheptene ring andcis-fused to the lactone ring. Transannular interactions and the geometry of thetrans carbon-carbon double bond of the oxo-melampolide and the keto-group at C9, suggest that the new seven, five, five tricyclic skeleton-type of montahibisciolide can easily be reached by a transannular cyclization process. The isobutyrloxy group of the oxo-melampolide is disordered into two partially populated conformations. 8α-(2′-Methylbutyryloxy)-9α-hydroxymontahibisciolide,3, C20H28O5, crystallizes in orthorhombic space groupP212121 witha=8.294(2),b=9.740(2),c=22.675(1) Å,V=1832(1)Å3,Z=4. The structure was refined toR=0.043 andR w=0.048 for 2898 observed reflections with CuKα radiation. 8α-isobutyryloxy-9-oxo-germacra-4E, 1(10)Z-dien-6β, 12-olide,4, C19H24O5, crystallizes in monoclinic space groupC2 witha=32.879(7),b=5.793(2),c=9.884(4)Å, β=99.01(3)°,V=1859.5(9)å3,Z=4. The structure was refined toR=0.054 andR w=0.064 for 1010 observed reflections with MoKα radiation.
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    Crystal and molecular structures of two unsaturated monosaccharides: methyl 6-(N-benzenesulfonylamino)-N,O-isopropylidene-2,3,6,8-tetradeoxy-α-D-erythrooct-2-enopyranos-4-uloside, and 1,1-O,O-ethylidene-3,4-dideoxy-D,L-hex-3-enoz-2-ulopyranos-5-ulose (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 769-775 
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    ISSN: 1572-8854
    Keywords: X-ray structure ; unsaturated monosaccharides
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Methyl 6-(N-benzenesulfonylamino)-N,O-isopropylidene-2,3,6,8-tetradeoxy-α-d-erythrooct-2-enopyranos-4-uloside, C18H23N1O6S1, (3) crystallizes in the orthorhombic space groupP212121. The unit cell parameters are:a=7.839(2),b=10.111(2),c=24.217(5) Å. The dihydropyranone ring adopts a deformed sofa conformation with the O5 atom deviating 0.586(2) Å from the least-squares plane and the β-face of the carbonyl group shielded by the terminal (C8) methyl group. 1,1-O,O-Ethylidene-3,4-dideoxy-d,l-hex-3-enoz-2-ulopyranos-5-ulose, C8H10O5, (6) crystallizes in the monoclinic space groupP21/n. The unit cell parameters are:a=6.310(1),b=18.656(3),c=7.604(1) Å, β=106.01(1)°. The dihydropyranone ring adopts a deformed sofa conformation with O6 atom deviating 0.482(1) Å from the leastsquares plane and the hydroxy and dioxolanyl substituents are in pseudoaxial and pseudoequatorial positions, respectively. The average planes of six-membered and five-membered rings are approximately coplanar.
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    5-(thien-2-yl) uracil analogs: 5-(5-methylthien-2-yl)-2′-deoxyuridine, 5-(5-thien-2-yl)-2′-deoxyuridine, and 5-(5-bromothien-2-yl)-2′-deoxyuridine (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 777-789 
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    ISSN: 1572-8854
    Keywords: XRD ; nucleoside ; 5-(thien-2-yl) uracil analogs ; dimeric bonds ; coplanarity ; HSV-1
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Crystal structures of 5-(5-methylthien-2-yl)-2′-deoxyuridine (I), 5-(5-thien-2-yl)-2′-deoxyuridine (II) and 5-(5-bromothien-2-yl)-2′-deoxyuridine (III) have been obtained from data collected on a four-circle Enraf-Nonius diffractometer (CAD-4 system). Space group, unit/cell parameters and finalR indices are:I, monoclinic,P21,a=9.105(2),b=20.819(2),c=7.932(2) Å, β=98.79(2)°,R=5.7%;II, monoclinic,P21,a=8.720(4),b=20.793(4),c=7.884(4) Å, β=95.06(2)°,R=5.8%;III, monoclinic,P21,a=9.260(2),b=41.655(7),c=7.926(2) Å, β=97.996(13)°,R=9.4%. Structural properties of the title compounds are compared with those of 5-(5-chlorothien-2-yl)-2′-deoxyuridine (IV) previously reported in order to explain their affinity for HSV-1 thymidine kinase and their eventual interaction with viral DNA polymerase. The main structural features observed are the coplanarity of the uracil and thienyl cycles stabilized by a S−O intramolecular interaction and the formation of dimeric intermolecular H bonds between two uracil moieties.
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    Antimony(III) fluoride: inclusion complexes with crown ethers (1996)
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    Journal of chemical crystallography 26 (1996), S. 823-833 
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    ISSN: 1572-8854
    Keywords: Inclusion complexes ; antimony fluoride ; crown ethers ; X-ray
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Four crystalline molecular complexes between antimony(III) fluoride and 18-membered crown ethers have been obtained and their structures investigated by single crystal X-ray diffraction techniques: [18-crown-6·SbF3], C12H24F3O6Sb,P212121,a=8.328(4),b=11.573(4),c=18.094(4)Å,V=1744(1)Å3,Z=4; [benzo-18-crown-6·SbF3], C16H24F3O6Sb,P21/n,a=10.490(2),b=13.714(1),c=13.442(2)Å, β=101.94(1)°,V=1892(1)Å3,Z=4; [cis-syn-cis-dicyclohexano-18-crown-6·SbF3·CH3OH], C21H40F3O7Sb,P21/n,a=8.270(4),b=23.386(3),c=12.772(1)Å, β=96.31(2)°,V=2455(1)Å3,Z=4; [cis-anti-cis-dicyclohexano-18-crown-6·SbF3], C20H36F3O6Sb,Pna21,a=21.091(8),b=12.829(5),c=8.437(3)Å,V=2283(2)Å3,Z=4. All species are the perching-type complexes with the antimony fluoride above the cavity and the metal lone pair pointed toward the center of the crown ring. The antimony atom interacts with all six crown oxygen atoms with Sb−O distances of 2.837(2)–3.344(2) Å. The antimony atom is displaced from the least square plane of the crown oxygen atoms at the distances of 1.288–1.383 Å.
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    Investigation of 2-(3,4-dimethoxyphenyl)-5,6-dimethoxy-1H-indene by X-ray crystallography and NMR spectroscopy (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 287-291 
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    ISSN: 1572-8854
    Keywords: Lignin model ; indene ; X-ray crystallography ; nuclear magnetic resonance
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract 2-(3,4-Dimethoxyphenyl)-5,6-dimethoxy-1H-indene (obtained by acid treatment of 1,2-bis(3,4-dimethoxyphenyl)-1,3-propanediol) crystallizes in space groupP21/c witha=6.836(6),b=28.631(9),c=16.344(6) Å, β=95.73(5)°, andZ=8. There are two molecules in the asymmetric unit; the conformations of these molecules exhibit minor differences. In the crystals the double bond in the five-membered ring of the compound is disordered over two positions. The nature of the bonds in the five-membered ring could be ensured by1H-NMR and13C-NMR spectral examinations.
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    Crystal structure of Al(tBu)3(NH2CH2CH2Ph): A molecular “slinky” (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 297-300 
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    ISSN: 1572-8854
    Keywords: Molecular “slinky” ; molecular structure ; crystal packing ; aluminum ; amine
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The molecular structure of Al(tBu)3(NH2CH2CH2Ph) is determined by the crystal packing of the phenyl rings and the pseudo spherical Al(tBu)3 units, and may be viewed as a layered structure consisting of double sheets of the phenyl rings and the Al(tBu)3 units. The Al−N−C−C linkage shows severe disorder as a result of its flexibility. The structure of Al(tBu)3 (NH2CH2CH2Ph) can be likened to a molecular “slinky”, in which the rigid ends are fixed in space by molecular packing forces, leaving the interior link to adopt multiple orientations. Crystal data: orthorhombic, Cmca,a=13.282(9),b=25.01(1),c=13.210(9), Å,V=4388(10) Å3,Z=4,R=0.0957,R w=0.0957.
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    Crystal and molecular structure determination, TGA-DTA, and infrared and Raman spectra of rubidium nitroprusside, Rb2[Fe(CN)5NO] (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 325-330 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; rubidium nitroprusside ; IR ; Raman ; thermal analysis
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound, Rb2[Fe(CN)5NO], crystallizes in the space group P212121, witha=5.687(1),b=15.956(2),c=12.645(3) Å, andZ=4. Anions are in equivalent C1 sites (one per asymmetric unit) and are slightly distorted octahedra (C4v ideal symmetry). TGA and DTA curves and vibrational (infrared and Raman) spectra of Rb2[Fe(CN)5NO] were obtained. Results are interpreted in view of the crystal structure of the compound and the behavior of related substances.
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    Thermodynamic vs. kinetic control in the Diels-Alder cycloaddition of cyclopentadiene to 2,3-dicyano-p-benzoquinone (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 281-286 
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    ISSN: 1572-8854
    Keywords: Crystal structure ; cyclopentadiene ; 2,3-dicyano-p-benzoquinone ; Diels-Alder reaction
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Diels-Alder cycloaddition of cyclopentadiene (1a) to 2,3-dicyano-p-benzoquinone (2a), when performed in methanol solvent at ambient temperature, proceeds with kinetic control to afford 1α,4α,4aβ,8aβ-tetrahydro-5,8-dioxo-1,4-methanonaphthalene-4a,8a-dicarbonitrile (7, 77% yield). However, when this cycloaddition is performed by refluxing an equimolar solution of1a and2a in benzene for 3 h, the product of thermodynamic control, i.e., 1α,4α,4aα,8aα-tetrahydro-5,8-dioxo-1,4-methanonaphthalene-6,7-dicarbonitrile (3a) is obtained in 64% yield. The structure of3a was confirmed by an analysis of the reduced intramolecular photocyclization product,9.
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  • 85
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    X-ray crystal structure oftrans-dichlorobis(2,6-lutidine)palladium(II) (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 301-303 
    Details
    ISSN: 1572-8854
    Keywords: 2,6-Lutidine complex ; palladium(II) ; X-ray structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The X-ray structure oftrans-(2,6-lutidine)2PdCl2 has been determined. Golden orange crystals of the complex crystallize in the triclinic space group $$P\bar 1$$ , with cell dimensionsa=7.6950(8),b=7.9705(10),c=8.0485(8)Å, α=116.967(9), β=113.343(8), and γ=93.836(9)°;V=385.18(7)Å3 andZ=2. 1336 unique reflections withI net〉3σ (I) on refinement afforded values ofR=0.018 andR w=0.023.
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  • 86
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    Index abstracts (1996)
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    Journal of chemical crystallography 26 (1996), S. 315-318 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01677093
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  • 87
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    Crystal and molecular structure of (2E,4S,10R)-4-hydroxy-2-undecen-10-olide (nor-patulolide C), C11H18O3 (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 305-308 
    Details
    ISSN: 1572-8854
    Keywords: Crystal structure ; undecen-olid ; nor-patulolide
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The stereogeometry and absolute configuration of the title compound has been proved by an X-ray diffraction analysis. Crystal data: monoclinic, P21,a=7.7976(2),b=7.8288(2),c=8.9791(4) Å, β=90.331(4)o, Z=2. The crystal structure has been solved by vector search methods and refined toR=0.042 for 1798 observed reflections.
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    URL: http://dx.doi.org/10.1007/BF01677787
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  • 88
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    Synthesis and structure of the adduct dichlorodiaquobis(ethylpropionate)magnesium(II) (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 331-334 
    Details
    ISSN: 1572-8854
    Keywords: Magnesium chloride complexes ; ethylpropionate ; Ziegler-Natta catalysis
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of MgCl2(H2O)2(ethylpropionate)2 has been determined by single crystal X-ray diffraction analysis. The complex crystallizes in the triclinic system, space group $$P\bar 1$$ (No. 2);a=5.912 (2),b=5.931 (3),c=12.792 (4) Å, α=77.15°(3), β=86.21°(3), γ=88.31°(3);Z=1. The metal lies at the center of a slightly distorted octahedron formed by two chlorine atoms and four oxygens, two from water molecules and two from the carbonyl groups of the ethylpropionate ligands in atrans configuration.
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    URL: http://dx.doi.org/10.1007/BF01677096
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  • 89
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    Crystal structure ofcis-[Ru(bpy)2(PPh3)Cl+][ClO 4 − ]·(toluene)·∼0.5(CH2Cl2), a species with two different disordered solvent molecules of crystallization (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 347-354 
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    ISSN: 1572-8854
    Keywords: Ruthenium(II) ; bipyridyl ; phosphine ; solvate ; disorder
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The complexcis-[Ru(bpy)2(PPh3)Cl+][ClO 4 − ] (where bpy=2,2′-bipyridyl) crystallizes from a solution in toluene/dichloromethane as the toluene-hemi(dichloromethane) solvate in the centrosymmetric space group $$P\bar 1$$ witha=10.343(2)Å,b=11.823(3)Å,c=18.469(4)Å, α=98.90(2)o, β=93.32(2)o, γ=101.46(2)o,V=2177.8(8)Å3 andZ=2. The structure was refined toR(F)=4.6% for those 4248 reflections above 6σ(F o ). The octahedral Ru(II) cation is associated with the bond lengths Ru−Cl=2.424(2)Å, Ru−PPh3=2.328(1) Å and Ru−N=2.045(5)–2.109(4)Å. Both the cation and the perchlorate anion are ordered. However, the unit cell also contains two disordered toluene molecules (centered about inversion centers at 1, 1/2, 0 and 1/2, 0, 1/2), and a disordered dichloromethane molecule of a partial occupancy (centered about 1/2, 0, 1).
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    URL: http://dx.doi.org/10.1007/BF01677099
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  • 90
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    Future contributions to Journal of Chemical Crystallography (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 371-371 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01677104
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  • 91
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    An interesting inclusion phenomenon with (S)-1-(hydroxydiphenylmethyl)-5-azoniaspiro[4.4]nonane bromide and (S)-1-(hydroxydiphenylmethyl)-5-azoniaspiro[4.5]decane bromide and optical resolution of binaphthyl and biphenanthyl diols by inclusion crystallization with these optically active ammonium salts (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 445-449 
    Details
    ISSN: 1572-8854
    Keywords: Spiro-pyrrolidinium salts ; (S)-1-(hydroxydiphenyl-methyl)-5-azoniaspirol[4.4]nonane bromide ; chiral ammonium salts
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Recrystallization of the spiro-pyrrolidinium salts (S)-1-(hydroxydiphenyl methyl)-5-azoniaspiro[4.4]nonane bromide or (S)-1-(hydroxydiphenylmethyl)-5-azoniaspiro[4.5] decane bromide from chloroform afforded a crystalline spiro-pyrrolidinium salt including two molecules of chloroform which was determined by 'H nmr elemental analysis, and X-ray analysis. Racemic 2.2′-dihydroxy-1, 1′-binaphthyl and 10, 10′-dihydroxy-9,9′-biphenanthryl have been resolved effectively by inclusion crystallization using these chiral ammonium salts.
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    URL: http://dx.doi.org/10.1007/BF01668302
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  • 92
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    The molecular structure of dibutylbis(2-pyridinethiolato-5-ethyl ester)tin(IV), [SnBu2(TNEE)2] (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 479-482 
    Details
    ISSN: 1572-8854
    Keywords: Tin(IV) compounds ; ester of 2-mercaptopyridine-5-carboxylic acid ; X-ray crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal structure of [SnBu2(TNEE)2], (HTNEE=5-ethyl ester of 2-mercaptopyridine-5-carboxylic acid) has been determined by X-ray single crystal diffraction study. The crystal is triclinic, space groupPĪ,a=10.042(1),b=18.421(2),c=7.979(1) Å, α=98.7(1), β=107.3(1), γ=87.7(1)o,V=1393(1) Å3, and Z=2 The tin center is coordinated to two butyl groups and to the nitrogen and the sulfur atoms of two ligand molecules in a very distorted trapezoidal bipyramid.
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  • 93
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    Crystal structure of the methanol solvate of (η5-cyclopentadienyl)[1,2-bis(diphenylphosphino)ethane] nitroruthunium(II) Ru(η5-C5H5)dppe)(NO2)·CH3OH (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 489-495 
    Details
    ISSN: 1572-8854
    Keywords: Ruthenium(II) complex ; organoruthenium compound ; bis(1,2-diphenylphosphino)ethane ligand ; ruthenium-nitro complex ; crystal structure ; cyclopentadienyl derivative ; methanol solvate
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title complex crystallizes in the centrosymmetric monoclinic space group C2/c (No. 15) withZ=8. The structure was refined toR=4.49% for those 2745 independent reflections with 2θ=5–50o and |F σ|〉6σ(F). Ruthenium-ligand distances are as follows: Ru-P=2.284(2) and 2.286(2) Å, Ru-NO2=2.049(6) Å and Ru-C(Cp)=2.210(10)-2.246(9) Å. Bond lengths within the nitro ligand are N(1)-O(1)=1.226(10) Å and N(1)-O(2)=1.244(10) Å. The methanol of solvation is ordered but is subject to large thermal vibrational motions.
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  • 94
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    Index abstracts (1996)
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    Journal of chemical crystallography 26 (1996), S. 441-444 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
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    URL: http://dx.doi.org/10.1007/BF01668301
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  • 95
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    Cyclotetraveratrylene and its benzene solvate (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 451-456 
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    ISSN: 1572-8854
    Keywords: Cyclotetraveratrylene ; macrocyles ; bentonite ; clathrates
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound crystallizes in a solvent-free form and also includes solvent molecules. The X-ray structure analysis reveals that in the both crystal forms the cyclododecatetraene ring in the host molecules adopts a “sofa” conformation. The guest molecules occupy the channels formed among columns of stacked host molecules.
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  • 96
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    Crystal structure and molecular dynamics simulation of tri-o-thymotide clathrates with thiophene as guest molecule (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 461-465 
    Details
    ISSN: 1572-8854
    Keywords: Molecular dynamics ; crystal structure ; TOT clathrate ; thiophene
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Tri-o-thymotide (TOT) forms a cage-type clathrate with the thiophene guest molecule in a host:guest ratio of 2∶1. This clathrate crystallizes in the trigonal system (space groupP3121). The unit cell, of dimensionsa=b=13.585(4),c=29.914(12)Å, contains 6 TOT and one thiophene molecule. The crystal structure, established by direct methods (R=0.053), indicates that the host cavity has an oblate-ellipsoid shape with a crystallographic twofold axis parallel to the largest dimension of the cage. The guest molecule within the cavity is disordered. Molecular dynamics simulations have been performed and indicate that the guest molecules have hindered molecular freedom around the shortest ellipsoid axis of the cavity, and may produce a dynamic disorder in the cage of the TOT clathrate.
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  • 97
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    Investigations of dehydroepiandrosterone. Part I: crystal structure of sublimed DHEA (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 483-487 
    Details
    ISSN: 1572-8854
    Keywords: Steroid conformation ; hydrogen bonding
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal structure of an orthorhombic polymorph of the title compound, crystallized by sublimation, has been determined. Dehydroepiandrosterone, C19H28O2, space groupP212121 witha=6.6408(4)b=11.4423(11)c=22.085(2)Å,V=1678.2(4)Å3,Z=4. The structure was refined toR=0.051 for 2645 observed reflections. The conformation of the molecule is similar to that found in other polymorphs and solvates, with a chair A ring, an 8β, 9α half-chair B ring, a chair C ring, and a 14α envelope D ring. Molecules are linked in chains by OH...O hydrogen bonds involving the carbonyl oxygen atom. The O...O distance is 2.855(3) Å, and the angle about H is 171(2)o.
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  • 98
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    Crystal and molecular structure of 569-1569-1569-1, C12H16O5Fe (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 569-571 
    Details
    ISSN: 1572-8854
    Keywords: Tricarbonyl(diene)iron complexes
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The relative stereochemistry of the tricarbonyl(5,6,7,8-η4-5,7-nonadien-2,4-diol)iron was revealed to be (2S*,4S*,5S*) by single crystal X-ray diffraction analysis.
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    URL: http://dx.doi.org/10.1007/BF01668417
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    Crystal structure of 1,4,8,12-tetraazacyclopentadecane copper(II) tribromocuprate(I) (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 261-265 
    Details
    ISSN: 1572-8854
    Keywords: Bimetallic chain-type compounds ; magnetochemistry
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound is a mixed valence compound obtained as one of the products of the reaction of Cu(15-ane N4)Br2 with CoBr2·6H2O in water/acetone solvent (15-ane N4=1,4,8,12-tetraazacyclopentadecane). The compound is tetragonal, space group P42/mbc witha=16.675(2)Å,c=13.185(3)Å,V=3666(1)Å3, withZ=8, for pcalc=2.106 g/cc. Refinement of 674 unique observed reflection yielded final values ofR=0.088 andR w=0.083. The compound contains chains of alternating Cu(15-ane N4)2+ cations and CuBr 3 2− anions. The chains run perpendicular to thec axis, and are arranged in alternate layers running parallel toa andb. The chains lie athwart the mirror planes atz=0 andz=1/2, with disorder observed for both the (15-ane N4) rings and the CuBr 3 2− anions. The Cu(II) ion is coordinated by the tetradentate macrocycle to yield an approximate square planar coordination. The CuBr 3 2− anions are nearly planar with Cu−Br(ave.)=2.37Å. Long semi-coordinate Cu(II)...Br bonds of ∼3.0Å link the cations and anions.
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    URL: http://dx.doi.org/10.1007/BF01677779
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  • 100
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    Molecular structure of [(tBu)2Al(μ-OPh)]2 (1996)
    Springer
    Journal of chemical crystallography 26 (1996), S. 293-295 
    Details
    ISSN: 1572-8854
    Keywords: Steric interaction ; tetrahedral ; aluminum ; phenoxide
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The molecular structure of [(tBu)2Al(μ-OPh)]2 has been determined. The intramolecular steric interaction between the phenyl groups and thetert-butyl ligands results in the geometry about aluminum being significantly distorted from tetrahedral, with the AlC2 planes are pitched 62° with respect to the Al2O2 plane. The greater distortion from tetrahedral about aluminum, and the orientation of the phenoxide ring more nearly perpendicular to the M2O2 core as compared to that in [(tBu)2Ga(μ-OPh)]2 are all consistent with increasedtBu...Ph steric interaction as a consequence of the smaller M2O2 core for [(tBu)2Al(μ-OPh)]2. Crystal data: tetragonal, I41/acd,a=16.44(1),c=21.41(1) Å,V=5788(7) Å3,Z=8,R=0.047,R w=0.045.
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    URL: http://dx.doi.org/10.1007/BF01677784
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