Crystallography Open Database

Information card for entry 7011149

Preview

Coordinates	7011149.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 N10 Ni O2 S4
Calculated formula	C20 H20 N10 Ni O2 S4
SMILES	C1(=[S][Ni]2(SC(=N1)N)SC(=NC(=[S]2)N)N)N.C1(=N)NC(=O)c2c1cccc2.C1(=N)NC(=O)c2ccccc12
Title of publication	Modification of supramolecular motifs: some effects of incorporation of metal complexes into supramolecular arrays
Authors of publication	Michael M. Bishop; Leonard F. Lindoy; Brian W. Skelton; Allan H. White
Journal of publication	J. Chem. Soc., Dalton Trans.
Year of publication	2002
Journal issue	3
Pages of publication	377 - 382
a	7.502 ± 0.001 Å
b	7.681 ± 0.001 Å
c	12.061 ± 0.002 Å
α	91.773 ± 0.002°
β	107.638 ± 0.002°
γ	113.737 ± 0.002°
Cell volume	596.9 ± 0.15 Å³
Cell temperature	153 K
Ambient diffraction temperature	153 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.04
Residual factor for significantly intense reflections	0.035
Weighted residual factors for all reflections	0.044
Weighted residual factors for all reflections included in the refinement	0.042
Goodness-of-fit parameter for all reflections	1.194
Goodness-of-fit parameter for all reflections included in the refinement	1.242
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7011149.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7011149.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7011149.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7011149.cif