Crystallography Open Database

Information card for entry 4303361

Preview

Coordinates	4303361.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H19 N2 Ni O3 S10
Calculated formula	C25 H19 N2 Ni O3 S10
SMILES	[Ni]12(SC3SC(=S)SC=3S1)SC1SC(=S)SC=1S2.c12ccccc1ccc[n+]2Cc1ccc(cc1)N(=O)=O.CC(=O)C
Title of publication	Observation of Magnetic Bistability in Polymorphs of the [Ni(dmit)2]- Complexes
Authors of publication	Shuangquan Zang; Xiaoming Ren; Yang Su; You Song; Wenjun Tong; Zhaoping Ni; Hanhua Zhao; Song Gao; Qingjin Meng
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	9623 - 9630
a	12.219 ± 0.003 Å
b	8.134 ± 0.002 Å
c	31.928 ± 0.008 Å
α	90°
β	98.855 ± 0.004°
γ	90°
Cell volume	3135.5 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0802
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.1295
Weighted residual factors for all reflections included in the refinement	0.1367
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
179071 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/33.	4303361.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4303361.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4303361.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' ) &	4303361.cif
1125	2010-04-25	cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition.	4303361.cif