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  • 1
    Electronic Resource
    Electronic Resource
    2-Hydroxy-1,4-naphthoquinone (1996)
    Oxford [u.a.] : International Union of Crystallography (IUCr)
    Acta crystallographica 52 (1996), S. 2896-2899 
    Details
    ISSN: 1600-5759
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108270196007664
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  • 2
    Electronic Resource
    Electronic Resource
    1-Ethynylcyclohexylammonium acetate (1999)
    Oxford [u.a.] : International Union of Crystallography (IUCr)
    Acta crystallographica 55 (1999), S. 2131-2132 
    Details
    ISSN: 1600-5759
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108270199012469
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  • 3
    Electronic Resource
    Electronic Resource
    STRATEGY: a program to optimize the starting spindle angle and scan range for X-ray data collection (1997)
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 30 (1997), S. 551-554 
    Details
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: STRATEGY is a program for determination of the optimal starting spindle angle and scan range for X-ray diffraction data collection. It is optimized for crystals of macromolecular compounds using a one-circle diffractometer with a two-dimensional detector. In its current implementation, the program reads the starting crystal orientation and cell parameters from a DENZO intensities `.x' file and simulates all the reflections that can occur during a 360° rotation of the crystal. It determines whether the reflections can be recorded on the detector and sorts them on spindle angle. Then it gives diagrams representing the needed sweep as a function of the starting spindle angle for different degrees of completeness of the data set wanted, and produces redundancy tables for the shortest data collection possible for each desired completeness. Use of the program assists in careful planning of data collection: it will assure a complete data set, and certainly will allow data collection in the shortest possible time, sometimes reducing the data-collection time by a factor of two or more, depending on the lattice symmetry and the data-collection mode.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0021889897003543
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  • 4
    Electronic Resource
    Electronic Resource
    3'-Methoxyspiro[bicyclo[3.1.0]hexane-6,16'-estra-1',3',5'(10')-trien]-17'-one (1995)
    Oxford [u.a.] : International Union of Crystallography (IUCr)
    Acta crystallographica 51 (1995), S. 721-723 
    Details
    ISSN: 1600-5759
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108270194008899
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  • 5
    Electronic Resource
    Electronic Resource
    The von Mises distribution of the phase of a structure invariant (1977)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 33 (1977), S. 873-878 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The main terms in the exponential forms of the phase probability distributions of structure invariants are von Mises distributions P(Φ = [2πI0(k)]-1 exp [k cos (Φ - φ)] (a). It is shown that in this formula k and φ are given by k exp iφ = 2 〈F〉 |F|/σ2 (b), where F, a complex variable, is identified with a structure invariant, 〈F〉 is its mean value andσ2 is its variance. From (a) and (b) are obtained, by simple algebraic calculations of 〈F〉 and σ2, the formulae for phase probability distributions of structure invariants, the derivation of which up to now required lengthy calculations via joint probability distributions of many structure factors. A new application is the calculation of the phase probability distribution of a quartet employing both the magnitudes of the cross terms and a priori structural information.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739477002162
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  • 6
    Electronic Resource
    Electronic Resource
    The joint probability distribution of Eh, Eh+k and cos 2π(h/2+k).U – where U is a single Patterson vector – and related conditional averages: space group P\overline{1} (1975)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 31 (1975), S. 731-737 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: In order to establish a generalized form of an earlier derived algebraic relation between a structure factor, triple products and a single Patterson vector U, the joint probability distribution P(X0, X1, M) of Ek, Eh + k and cos 2π(h/2 + k). U with h fixed, is derived for space group P{\bar 1}. From this distribution the desired generalized equations are obtained. The sign probability formula for triple products is adapted to the case that cos 2π(h/2 + k). U is known. A numerical check on the expression for the conditional average (cos 2πh/2 + k). U||Ek| 〉 t, |Eh + k 〉 t )k, showed that for an artificial structure the set of signs of the structure factors obtained from this expression was better than that calculated from heavy-atom positions related by U.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739475001581
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  • 7
    Electronic Resource
    Electronic Resource
    Conditional phase probability distributions of structure factors in a Karle–Hauptman matrix (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 105-107 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: From the joint probability distribution of all structure factors in a Karle-Hauptman matrix new phase probability distributions are obtained. These calculations lead to a reformulation of the maximum-determinant rule for phase determination. In addition a new function is derived whose maximum corresponds to the most probable values for the phases of an arbitrary subset of the structure factors in a Karle-Hauptman matrix. This function accounts for the interaction among phases in a Karle-Hauptman matrix through triple products and quartets simultaneously.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739479000188
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  • 8
    Electronic Resource
    Electronic Resource
    Direct phase determination of triple products from Bijvoet inequalities. II. A probabilistic approach (1978)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 34 (1978), S. 447-450 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Probability calculations confirm a recently proposed formula for the calculation of sin \bar \phihk from Bijvoet inequalities, where \bar \phihk is the average phase of the triple products FhFkF{\bf {\bar h + k}} and F{\bf {\bar h}}, F{\bf {\bar k}}F{\bf {\bar h + k}} [paper I: Kroon, Spek & Krabbendam (1977), Acta Cryst. A33, 382-3851. In paper I it was shown that {\bar \phi}hk could be calculated quite accurately without knowledge of the positions of the anomalous scatterers, provided an appropriate scaling procedure was applied. If the magnitudes of the individual structure factors are considered in addition to the magnitudes of the triple products, an improved formula is obtained which leads to even better results without any scaling procedure. The efficacy of the improved formula is demonstrated by test calculations for the same structure as in paper I (space group P1, two Br ions): (i) the phases of 5139 triple products formed from 322 reflexions (observed) with |E| 〉 1.2 are calculated with a mean error in {\bar \phi}hk of 16° (paper I: 21°), (ii) the phases of 3832 triple products formed from 258 reflexions (calculated) with |E| 〉 1.2 are calculated with a mean error in {\bar \phi}hk of 8° (paper I: 14°). 447
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739478000881
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  • 9
    Electronic Resource
    Electronic Resource
    Restriction of the number of terms in the Sayre–Hughes equation connected with a criterion to establish the absence of atomic overlap in projection (1976)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 32 (1976), S. 115-119 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: In the Sayre-Hughes equation the variable reciprocal-lattice vector ranges over the whole reciprocal net. It is shown that under the condition that a projection along a zone axis has no overlapping atoms the variable reciprocal-lattice vector can be restricted to range over a plane of the reciprocal net. A fortiori if a projection on an axis is free from overlap the variable vector can be restricted to range over a row of the reciprocal net. Criteria to determine the projections for which these conditions are best fulfilled are given. These criteria involve the absolute values of the structure factors only. The theory is illustrated by a test employing normalized structure factors calculated from atomic coordinates.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739476000211
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  • 10
    Electronic Resource
    Electronic Resource
    The joint probability distribution of the structure factors in a Karle–Hauptman matrix (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 101-105 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The joint probability distribution of all structure factors Ehi - hj (i, j = 0, ..., m) in an (m + 1) × (m + 1) Karle-Hauptman matrix is derived for structures in the space group P1.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739479000176
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