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Does the size of a crystal matter in an X‐ray crystal structure analysis of a small molecule?
Author(s) -
Tan Seng Lim,
Ng Seik Weng
Publication year - 2014
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s1600576714011297
Subject(s) - crystal (programming language) , collimator , crystallography , x ray , crystal structure , tin , molecule , copper , fourier transform , chemistry , absorption (acoustics) , x ray crystallography , analytical chemistry (journal) , materials science , diffraction , physics , optics , organic chemistry , chromatography , quantum mechanics , computer science , programming language
The crystal structures of C 7 H 8 FN 3 , C 20 H 25 Br, [Cu(H 2 O) 2 (C 6 H 12 N 4 )(C 7 H 3 N 2 O 6 ) 2 ]·2H 2 O, [SnCl(H 2 O)(C 6 H 5 ) 3 (C 10 H 8 N 2 )] 2 and [Pb(NO 3 ) 2 (C 3 H 9 N 3 S)] refined on numerically absorption‐corrected reflections to low R values although the dimensions of the crystals exceeded the diameter of the X‐ray beam collimator. The R values for the organic and copper compounds were not significantly different when smaller specimens cut from the large crystals were used. For the tin complex, a large peak persisted in the difference map for all sizes, and for the lead complex, the difference Fourier map was more diffuse the smaller the specimen.