Crystallography Open Database

Information card for entry 4310721

Preview

Coordinates	4310721.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H27 Cl N4 O9 P2 S Sn
Calculated formula	C14 H27 Cl N4 O9 P2 S Sn
Title of publication	The Reaction of Dimethyltin(IV) Dichloride with Thiamine Diphosphate (H2TDP): Synthesis and Structure of [SnMe2(HTDP)(H2O)]Cl.H2O, and Possibility of a Hitherto Unsuspected Role of the Metal Cofactor in the Mechanism of Vitamin-B1-Dependent Enzymes
Authors of publication	José S. Casas; Eduardo E. Castellano; María D. Couce; Javier Ellena; Agustín Sánchez; José L. Sánchez; José Sordo; Carmen Taboada
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	1957 - 1963
a	22.2209 ± 0.0004 Å
b	8.8241 ± 0.0002 Å
c	24.1119 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	4727.85 ± 0.18 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	8
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0652
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0812
Weighted residual factors for all reflections included in the refinement	0.0975
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179146 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/07.	4310721.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310721.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310721.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4310721.cif
2210	2010-11-09	../uploads/cif-deposit/cod/cif Adding structures of 4310721 via cif-deposit CGI script.	4310721.cif