Crystallography Open Database

Information card for entry 4314920

Preview

Coordinates	4314920.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H58 B2 Co Fe2 N22 O13 S4
Calculated formula	C60 H58 B2 Co Fe2 N22 O13 S4
Title of publication	Syntheses, Structures, and Magnetic Properties of Heterobimetallic Clusters with Tricyanometalate and π-Conjugated Ligands Containing 1,3-Dithiol-2-ylidene
Authors of publication	Yan-Hong Peng; Yi-Fei Meng; Liang Hu; Quan-Xiu Li; Yi-Zhi Li; Jing-Lin Zuo; Xiao-Zeng You
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	1905 - 1912
a	16.1743 ± 0.0017 Å
b	30.125 ± 0.003 Å
c	22.2805 ± 0.0018 Å
α	90°
β	125.033 ± 0.005°
γ	90°
Cell volume	8889.3 ± 1.6 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0671
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.0884
Weighted residual factors for all reflections included in the refinement	0.0929
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
179229 (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 4/31/49.	4314920.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314920.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314920.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' ) &	4314920.cif
8063	2011-02-03	../uploads/cif-deposit/cod/cif Adding structures of 4314920 via cif-deposit CGI script.	4314920.cif