CRYSTALS enhancements: dealing with hydrogen atoms in refinement

被引：389
作者：
Cooper, Richard I. [1 ]
Thompson, Amber L. [1 ]
Watkin, David J. [1 ]
机构：
[1] Univ Oxford, Dept Chem, Oxford OX1 2JD, England
来源：
JOURNAL OF APPLIED CRYSTALLOGRAPHY | 2010年 / 43卷
基金：
英国工程与自然科学研究理事会;
关键词：
computer programs; H-atom refinement; CAMBRIDGE STRUCTURAL DATABASE; X-RAY-DIFFRACTION; NEUTRON-DIFFRACTION; PROTON-TRANSFER; SOLID-STATE; TEMPERATURE; DIMER;
D O I：
10.1107/S0021889810025598
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Because they scatter X-rays weakly, H atoms are often abused or neglected during structure refinement. The reasons why the H atoms should be included in the refinement and some of the consequences of mistreatment are discussed along with selected real examples demonstrating some of the features for hydrogen treatment that can be found in the software suite CRYSTALS.
引用
收藏
页码：1100 / 1107
页数：8
相关论文
共 33 条
[1]   STUDIES OF A POLYMERIZABLE CRYSTAL .1. STRUCTURE OF MONOMER PTS (BIS-P-TOLUENESULFONATE OF 2,4-HEXADIYNE 1,6-DIOL) BY NEUTRON-DIFFRACTION AT 120-K AND 221-K [J].
AIME, JP ;
LEFEBVRE, J ;
BERTAULT, M ;
SCHOTT, M ;
WILLIAMS, JO .
JOURNAL DE PHYSIQUE, 1982, 43 (02) :307-322
[2]   The Cambridge Structural Database: a quarter of a million crystal structures and rising [J].
Allen, FH .
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 2002, 58 (3 PART 1) :380-388
[3]   Nonclassical vs classical metal•••H3C-C interactions:: Accurate characterization of a 14-electron Ruthenium(II) system by neutron diffraction, database analysis, solution dynamics, and DFT studies [J].
Baratta, W ;
Mealli, C ;
Herdtweck, E ;
Ienco, A ;
Mason, SA ;
Rigo, P .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2004, 126 (17) :5549-5562
[4]   CRYSTALS version 12: software for guided crystal structure analysis [J].
Betteridge, PW ;
Carruthers, JR ;
Cooper, RI ;
Prout, K ;
Watkin, DJ .
JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2003, 36 :1487-1487
[5]   New software for searching the Cambridge Structural Database and visualizing crystal structures [J].
Bruno, IJ ;
Cole, JC ;
Edgington, PR ;
Kessler, M ;
Macrae, CF ;
McCabe, P ;
Pearson, J ;
Taylor, R .
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 2002, 58 :389-397
[6]   Di-μ-chloro-bis[(μ6-benzene) chlororuthenium(II)] chloroform disolvate [J].
Canivet, J ;
Therrien, B ;
Süss-Fink, G .
ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, 2005, 61 :M1090-M1091
[7]  
*CCDC, 1994, VISTAA PROGR AN DISP
[8]   PROTON-TRANSFER IN THE SOLID-STATE - THERMODYNAMIC PARAMETERS FROM AN X-RAY STUDY IN THE TEMPERATURE-RANGE 20-293 K [J].
DESTRO, R .
CHEMICAL PHYSICS LETTERS, 1991, 181 (2-3) :232-236
[9]   LEAST-SQUARES REFINEMENT AND WEIGHTED DIFFERENCE SYNTHESIS [J].
DUNITZ, JD ;
SEILER, P .
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 1973, 29 (MAR15) :589-595
[10]  
DUNITZ JD, 1979, XRAY ANAL STRUCTURE, P328
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