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  • 1
    Electronic Resource
    Electronic Resource
    [1,2-Bis(diphenylphosphino)ethane-P,P′]dichloropalladium(II) tris(deuterochloroform) solvate (2001)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 57 (2001), S. m301-m304 
    Details
    ISSN: 1600-5368
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: In the title compound, [PdCl2(C26H24P2)]·3CDCl3, the [PdCl2(dppe)] molecule adopts a distorted square-planar metal coordination and an asymmetrical twist conformation of the five-membered metallocycle. The structure contains infinite channels filled with deuterochloroform of crystallization and displays an (a, b/2, c) subcell.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S1600536801008728
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  • 2
    Electronic Resource
    Electronic Resource
    Bis(4-aminopyridinium) 2,5-dioxidobenzoquinone dihydrate (2001)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 57 (2001), S. o563-o565 
    Details
    ISSN: 1600-5368
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: 4–Aminopyridine (4AP) and 2,5-dihydroxybenzonquinone (DHBQ) crystallize in a 2:1 ratio as a molecular salt with two molecules of water, i.e. 2C5H7N2+·C6H2O42−·2H2O in space group P21/c. The 4AP molecules and the DHBQ molecules pack to form infinite one-dimensional hydrogen-bonded chains mediated by the water molecules, which themselves act as tetrahedral centres and link the chains in three dimensions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S1600536801009011
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  • 3
    Electronic Resource
    Electronic Resource
    Hexaaquanickel(II) bis(p-tolylsulfonate) (2001)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 57 (2001), S. m485-m487 
    Details
    ISSN: 1600-5368
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The monoclinic (space group P21/n) structure of [Ni(H2O)6](p-H3CC6H4SO3)2, with the octahedral cation at an inversion centre and the anion in a general position, shows a strong pseudo-orthorhombic (`Pnnm') symmetry. The structure comprises layers of hydrophilic and hydrophobic moieties, the former connected by hydrogen bonds.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S160053680101529X
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  • 4
    Electronic Resource
    Electronic Resource
    Rapid neutron-diffraction data collection for hydrogen-bonding studies: application of the Laue diffractometer (LADI) to the case study zinc (tris)thiourea sulfate (2001)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 57 (2001), S. 429-434 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The successful application of the newly developed image-plate neutron Laue diffractometer (LADI) at the Institut Laue–Langevin (ILL), Grenoble, France, for rapid hydrogen-bonding characterization is reported. The case study concerns the promising non-linear optical material zinc (tris)thiourea sulfate (ZTS), which contains 30 atoms in the asymmetric unit and crystallizes in the orthorhombic space group, Pca21, a = 11.0616 (9), b = 7.7264 (6), c = 15.558 (1) Å [T = 100.0 (1) K]. The results from a 12 h data collection from ZTS on LADI are compared with those obtained over 135 h using the monochromatic four-circle diffractometer D9 at the same reactor source with a crystal 13 times larger in volume. Both studies reveal the extensive hydrogen bonding and other close non-bonded contacts within the material. As expected, the results from D9 are more precise than those obtained from LADI; however, the bond geometry determined from the two experiments is the same within the larger estimated standard deviations. Furthermore, the conclusions drawn from the two studies separately regarding the nature of all supramolecular features are identical. This illustrates that LADI is eminently suitable for rapid characterization of hydrogen-bonded structures by neutron diffraction, with the gain in speed compared with traditional instrumentation being several orders of magnitude.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S010876730100349X
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  • 5
    Electronic Resource
    Electronic Resource
    Crystal engineering in the gem-alkynol family; synthon repetitivity and topological similarity in diphenylethynylmethanols: structures that lack O—H...O hydrogen bonds (2000)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 56 (2000), S. 1071-1079 
    Details
    ISSN: 1600-5740
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The structures of four para-substituted derivatives of diphenylethynylmethanol have been determined [ditolylethynylmethanol, di(4-chlorophenyl)ethynylmethanol, di(4-bromophenyl)ethynylmethanol and bis(4,4′-biphenylyl)ethynylmethanol]. The dimethyl, dichloro, dibromo and diphenyl compounds have been analysed using X-ray diffraction at 150 K, and the dichloro compound has also been studied using neutron diffraction at 150 K. In common with the parent diphenylethynylmethanol [Garcia, Ramos, Rodriguez & Fronczek (1995). Acta Cryst. C51, 2674–2676], all four derivatives fail to form the expected strong O—H...O hydrogen bonds due to steric hindrance. Instead, the supramolecular structural organization in this family of gem-alkynols is mediated by a variety of weaker interactions. The two most acidic protons, O—H and C[triple-bond]C—H, participate in weak hydrogen bonds to π-acceptors, forming synthons that stabilize all five structures. These primary interactions are reinforced by a variety of other weak hydrogen bonds involving C—H donors and the hydroxy-O as an acceptor, and by halogen...halogen interactions in the dichloro and dibromo compounds.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S010876810001154X
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  • 6
    Electronic Resource
    Electronic Resource
    Two saccharinate complexes: [Mn(phen)2(sac)(H2O)]+·sac– and [Co(bipy)2(sac)(H2O)]+·sac– (2000)
    Oxford [u.a.] : International Union of Crystallography (IUCr)
    Acta crystallographica 56 (2000), S. 142-145 
    Details
    ISSN: 1600-5759
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The title saccharinate complexes, aqua[1,2-benzisothiazol-3(2H)-onato 1,1-dioxide-N]bis(1,10-phenanthroline-N,N′)manganese(II) 1,2-benzisothiazol-3(2H)-onate 1,1-dioxide,[Mn(C7H4NO3S)(C12H8N2)2(H2O)](C7H4NO3S), and aqua[1,2-benzisothiazol-3(2H)-onato 1,1-dioxide-N]bis(2,2′-bipyridine-N,N′)cobalt(II) 1,2-benzisothiazol-3(2H)-onate 1,1-dioxide, [Co(C7H4NO3S)(C10H8N2)2(H2O)](C7H4NO3S), have been prepared and their crystal structures determined at 150 K. The structure of the manganese complex consists of repeated alternating [Mn(phen)2(sac)(H2O)]+ cations and non-coordinated saccharinate anions. The water molecule, bound to manganese as part of a slightly distorted octahedral arrangement, is hydrogen bonded to an O atom of the SO2 group in the saccharinate counter-ion. In contrast, the cobalt complex has one pseudo-octahedral [Co(bipy)2(sac)(H2O)]+ cation, with the cobalt-bound water molecule hydrogen bonded to the N atom of the accompanying free saccharinate anion.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108270199012664
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  • 7
    Electronic Resource
    Electronic Resource
    Experimental evidence for the amino-group non-planarity in nitroanilines: neutron diffraction study of 2-methyl-5-nitroaniline at 100 K (1999)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 55 (1999), S. 209-215 
    Details
    ISSN: 1600-5740
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: An appreciable degree of pyramidalization of the amine N atom is observed in the title compound. The existence of polar chains, induced by N—H...O synthons, is confirmed. C—H...O interactions, not noted in a previous X-ray study, were found to stabilize further the known head-to-tail assembling of the chains. The structure can be described as non-polar (101) layers, embodying chains interlinked by centrosymmetric dimers, connected by C(aryl)—H...π interactions. The latter are not present in m-nitroaniline, 2-methyl-4-nitroaniline and other related compounds with chains built from similar N—H...O synthons and assembled head-to-head. This finding implies that an obvious relationship between molecular recognition patterns and crystal structures should not be assumed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108768198010349
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  • 8
    Electronic Resource
    Electronic Resource
    The use of CCD area detectors in charge-density research. Application to a mineral compound: the α-spodumene LiAl(SiO3)2 (1999)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 55 (1999), S. 867-881 
    Details
    ISSN: 1600-5740
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: X-ray diffraction data sets collected on both Nonius and Siemens (Bruker) goniometers equipped with charge-coupled device (CCD) area detectors have been tested for the electron-density determination of the aluminosilicate mineral compound α-spodumene LiAl(SiO3)2, aluminium lithium silicon oxide. Data collection strategies, reflection intensity peak integration methods and experimental error estimates are different for the two instruments. Therefore, the consistency and quality of the two types of CCD measurements have been carefully compared to each other and to high-resolution data collected on a conventional CAD-4 point-detector diffractometer. Multipole density model refinements were carried out against the CCD data and the statistical factors analysed in terms of experimental weighting schemes based on the standard uncertainties of the diffraction intensities derived by the Nonius and Siemens software programs. Consistent experimental electron-density features in the Si–O–Si and Si–O–Al bridges were found from both CCD data sets. The net atomic charges obtained from the kappa refinements against each CCD data set are also in good agreement and quite comparable with the results of the conventional CAD-4 experiment.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108768199006953
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  • 9
    Electronic Resource
    Electronic Resource
    Crystal engineering in the gem-alkynol family: interplay between strong and weak interactions in structures of 2,3,5,6-tetrahalo[F,Cl,Br]-trans-1,4-diethynylcyclohexa-2,5-diene-1,4-diols (2000)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 56 (2000), S. 1063-1070 
    Details
    ISSN: 1600-5740
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Structures of the title compounds are all mediated by strong cooperative arrangements of O—H...O hydrogen bonds, supported by a variety of weaker interactions which affect the type of O—H...O synthon that is formed. The tetrafluoro compound contains hexameric O—H...O synthons in a supramolecular chair conformation, together with C≡C—H...F interactions. However, the tetrachloro and tetrabromo compounds both form tetrameric O—H...O synthons. This dominant pattern is supported by halogen...halogen interactions having one C—Cl[Br]...Cl[Br] angle close to 180° and the other close to 90°, and by C≡C—H...Cl[Br] interactions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108768100011496
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  • 10
    Electronic Resource
    Electronic Resource
    Influence of hydrogen bonding on the second harmonic generation effect: neutron diffraction study of 4-nitro-4′-methylbenzylidene aniline (2001)
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 57 (2001), S. 410-414 
    Details
    ISSN: 1600-5740
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A neutron diffraction study of the non-linear optical (NLO) material 4-nitro-4′-methylbenzylidene aniline (NMBA) is presented. NMBA exhibits a large macroscopic second-order NLO susceptibility, χ(2), and this study shows that hydrogen bonding is, in part, responsible for this. No hydrogen bonding was reported in the X-ray study [Ponomarev et al. (1977). Sov. Phys. Crystallogr. 22, 223–225], whereas the present work shows that C—H...X hydrogen bonds (where X = N, O or π) direct the nature of the three-dimensional lattice. C—H...X (X = N or O) hydrogen bonds are common; however, C—H...π hydrogen-bond motifs are relatively rare. Such intermolecular interactions help extend the molecular charge transfer into the supramolecular realm, the charge transfer originating as a consequence of the high level of molecular planarity and strong donor-to-acceptor interactions. Molecular planarity, coupled with the favourable nature of the hydrogen bonds, results in parallel stacking of molecules in both the a and c crystallographic directions with extremely close interplanar spacings. Such a combination of influential hydrogen-bonding characteristics accounts, in part, for the large second-order NLO output of the material since the phenomenon is so critically dependent upon the nature of the charge transfer.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108768101002154
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