Crystallography Open Database

Information card for entry 4307280

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Coordinates	4307280.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H25 N3 Ni S3
Calculated formula	C37 H25 N3 Ni S3
SMILES	[Ni]123[N](c4c(S2)cccc4)=C(C(=[N]3c2c(S1)cc1nc(sc1c2)c1ccccc1)c1ccccc1)c1c2ccccc2ccc1
Title of publication	Square-Planar N2S2NiII Complexes with an Extended π-Conjugated System
Authors of publication	Tatsuya Kawamoto; Kazunori Takeda; Masato Nishiwaki; Takashi Aridomi; Takumi Konno
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	4239 - 4247
a	11.73 ± 0.008 Å
b	18.139 ± 0.013 Å
c	13.679 ± 0.005 Å
α	90°
β	94.6 ± 0.03°
γ	90°
Cell volume	2901 ± 3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
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	0.143
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.1031
Weighted residual factors for all reflections included in the refinement	0.1216
Goodness-of-fit parameter for all reflections included in the refinement	0.878
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179110 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/72.	4307280.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4307280.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4307280.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4307280.cif