Crystallography Open Database

Information card for entry 4319330

4319329 << 4319330 >> 4319331

Preview

Coordinates	4319330.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H106 N12 O47 P6 S3 Sn3
Calculated formula	C39 H57 N12 O47 P6 S3 Sn3
SMILES	s1c[n+](c(c1CCOP(=O)(OP1(=O)O[Sn]234([O]5[Sn]6(C)(O3)(O[Sn]5(O1)(C)(O2)OP(=O)(OP(=O)([O-])OCCc1sc[n+](c1C)Cc1c(nc(nc1)C)N)O6)OP(=O)(OP(=O)([O-])OCCc1sc[n+](c1C)Cc1c(nc(nc1)C)N)O4)C)[O-])C)Cc1c(nc(nc1)C)N.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Reaction of Thiamine Diphosphate Hydrochloride (H3TDPCl) With Methylphenyltin(IV) Dichloride in Water. Molecular and Crystal Structures of the Oxygen-Capped Cluster [{SnMe(HTDP)(OH)}3O](OH).21H2O, in Which Thiamine Diphosphate Coordinates via Its Terminal Phosphate Group
Authors of publication	José S. Casas; Eduardo E. Castellano; María D. Couce; María S. García-Tasende; Agustín Sánchez; José Sordo; Carmen Taboada; Ezequiel M. Vázquez-López
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	946 - 951
a	24.485 ± 0.003 Å
b	24.485 ± 0.003 Å
c	27.103 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	14072 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.1121
Residual factor for significantly intense reflections	0.0562
Weighted residual factors for significantly intense reflections	0.1493
Weighted residual factors for all reflections included in the refinement	0.1716
Goodness-of-fit parameter for all reflections included in the refinement	0.952
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
179273 (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 4/31/93.	4319330.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319330.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319330.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4319330.cif
16062	2011-03-19	../uploads/cif-deposit/cod/cif Adding structures of 4319330 via cif-deposit CGI script.	4319330.cif