Crystallography Open Database

Information card for entry 4318858

Preview

Coordinates	4318858.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H13 N6 Ni S4
Calculated formula	C20 H13 N6 Ni S4
SMILES	[Ni]12(SC(=C(S1)C#N)C#N)SC(=C(S2)C#N)C#N.Nc1cc[n+](cc1)Cc1ccccc1
Title of publication	Unusual Magnetic Property Associated with Dimerization within a Nickel Tetramer
Authors of publication	Xiaoming Ren; Qingjin Meng; You Song; Chuanjiang Hu; Changsheng Lu; Xiaoyuan Chen; Ziling Xue
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	5931 - 5933
a	11.3376 ± 0.0015 Å
b	13.9757 ± 0.0018 Å
c	15.481 ± 0.002 Å
α	73.07 ± 0.002°
β	74.367 ± 0.002°
γ	67.64 ± 0.002°
Cell volume	2135 ± 0.5 Å³
Cell temperature	89 ± 2 K
Ambient diffraction temperature	89 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0454
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0809
Weighted residual factors for all reflections included in the refinement	0.0858
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
179268 (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 4/31/88.	4318858.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4318858.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4318858.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' ) &	4318858.cif
15585	2011-03-16	../uploads/cif-deposit/cod/cif Adding structures of 4318858 via cif-deposit CGI script.	4318858.cif