Crystallography Open Database

Information card for entry 4316974

Preview

Coordinates	4316974.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H34 Cl2 Fe4 N0 Ni O12 P2 S6
Calculated formula	C45 H34 Cl2 Fe4 Ni O12 P2 S6
SMILES	[Ni]12([P](c3ccccc3)(c3ccccc3)CC[P]1(c1ccccc1)c1ccccc1)[S]=C1[Fe]3([Fe](S1)([S]3CCCC[S]1[Fe]3([Fe]1(C#[O])(C#[O])(C#[O])C(=[S]2)S3)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].ClCCl
Title of publication	Synthetic and Structural Investigations of Linear and Macrocyclic Nickel/Iron/Sulfur Cluster Complexes
Authors of publication	Li-Cheng Song; Yu-Long Li; Ling Li; Zhen-Chao Gu; Qing-Mei Hu
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	10174 - 10182
a	12.002 ± 0.002 Å
b	12.612 ± 0.003 Å
c	18.554 ± 0.004 Å
α	84.05 ± 0.03°
β	80.08 ± 0.03°
γ	70.43 ± 0.03°
Cell volume	2603.5 ± 1.1 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 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	0.048
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0764
Weighted residual factors for all reflections included in the refinement	0.0814
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
179249 (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 4/31/69.	4316974.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316974.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316974.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' ) &	4316974.cif
10486	2011-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4316974 via cif-deposit CGI script.	4316974.cif