Crystallography Open Database

Information card for entry 4314887

Preview

Coordinates	4314887.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C101 H90 Cl5 F6 Mo3 O P7 S12 Se4
Calculated formula	C101 H88 Cl5 F6 Mo3 O P7 S12 Se4
Title of publication	Hybrid Organic/Inorganic Complexes Based on Electroactive Tetrathiafulvalene-Functionalized Diphosphanes Tethered to C3-Symmetrized Mo3Q4 (Q = S, Se) Clusters
Authors of publication	Narcis Avarvari; Kaplan Kiracki; Rosa Llusar; Victor Polo; Ivan Sorribes; Cristian Vicent
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	1894 - 1904
a	14.126 ± 0.002 Å
b	17.742 ± 0.003 Å
c	27.004 ± 0.004 Å
α	97.207 ± 0.003°
β	104.872 ± 0.003°
γ	112.674 ± 0.003°
Cell volume	5841.4 ± 1.6 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0775
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.1453
Weighted residual factors for all reflections included in the refinement	0.1609
Goodness-of-fit parameter for all reflections included in the refinement	1.159
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
179228 (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 4/31/48.	4314887.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314887.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314887.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' ) &	4314887.cif
8030	2011-02-03	../uploads/cif-deposit/cod/cif Adding structures of 4314887 via cif-deposit CGI script.	4314887.cif