Crystallography Open Database

Information card for entry 4312791

Preview

Coordinates	4312791.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H56 O8 P4 Se8 Zn2
Calculated formula	C24 H56 O8 P4 Se8 Zn2
SMILES	C(C)(C)OP1(OC(C)C)=[Se][Zn]2([Se]1)[Se]P(OC(C)C)(OC(C)C)=[Se][Zn]1([Se]P(OC(C)C)(OC(C)C)=[Se]1)[Se]=P(OC(C)C)(OC(C)C)[Se]2
Title of publication	Syntheses, Solid-State Structures, and Solution Studies by VT 31P NMR of [Zn{Se2P(OEt)2}2]∞and [Zn2{Se2P(OiPr)2}4]
Authors of publication	Bidyut Kumar Santra; Ben-Jie Liaw; Chiu-Mine Hung; C. W. Liu; Ju-Chun Wang
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	8866 - 8871
a	11.239 ± 0.008 Å
b	17.396 ± 0.013 Å
c	25.915 ± 0.013 Å
α	90°
β	99.46 ± 0.05°
γ	90°
Cell volume	4998 ± 6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1477
Residual factor for significantly intense reflections	0.0669
Weighted residual factors for significantly intense reflections	0.1431
Weighted residual factors for all reflections included in the refinement	0.1731
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
179166 (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 4/31/27.	4312791.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4312791.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4312791.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' ) &	4312791.cif
5854	2011-01-07	../uploads/cif-deposit/cod/cif Adding structures of 4312791 via cif-deposit CGI script.	4312791.cif