Crystallography Open Database

Information card for entry 4314886

Preview

Coordinates	4314886.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C98 H82 Cl7 F6 Mo3 P7 S16
Calculated formula	C98 H78 Cl7 F6 Mo3 P7 S16
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	14.068 ± 0.003 Å
b	17.676 ± 0.004 Å
c	26.844 ± 0.006 Å
α	96.714 ± 0.005°
β	105.056 ± 0.004°
γ	112.66 ± 0.004°
Cell volume	5769 ± 2 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1449
Residual factor for significantly intense reflections	0.0778
Weighted residual factors for significantly intense reflections	0.203
Weighted residual factors for all reflections included in the refinement	0.2387
Goodness-of-fit parameter for all reflections included in the refinement	1.186
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.	4314886.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314886.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314886.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' ) &	4314886.cif
8029	2011-02-03	../uploads/cif-deposit/cod/cif Adding structures of 4314886 via cif-deposit CGI script.	4314886.cif