Crystallography Open Database

Information card for entry 4303358

Preview

Coordinates	4303358.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H13 N2 Ni O2 S10
Calculated formula	C22 H13 N2 Ni O2 S10
SMILES	[Ni]12(SC3SC(=S)SC=3S2)SC2SC(=S)SC=2S1.c12ccccc1ccc[n+]2Cc1ccc(cc1)N(=O)=O
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	17.496 ± 0.004 Å
b	10.956 ± 0.003 Å
c	14.69 ± 0.004 Å
α	90°
β	99.611 ± 0.005°
γ	90°
Cell volume	2776.3 ± 1.2 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0651
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1379
Weighted residual factors for all reflections included in the refinement	0.1414
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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.	4303358.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4303358.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4303358.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4303358.cif
1125	2010-04-25	cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition.	4303358.cif