Crystallography Open Database

Information card for entry 7216585

Preview

Coordinates	7216585.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H20 N6 Ni S2
Calculated formula	C8 H20 N6 Ni S2
SMILES	C1(=N[N]([Ni]2(SC(=N[N]2(C)C)NC)S1)(C)C)NC
Title of publication	Structural manipulation through selective substitution of hydrogen bonding groups: the supramolecular structures of bis(thiosemicarbazidato)nickel complexes
Authors of publication	Burrows, Andrew D.; Harrington, Ross W.; Mahon, Mary F.; Teat, Simon J.
Journal of publication	CrystEngComm
Year of publication	2002
Journal volume	4
Journal issue	89
Pages of publication	539
a	5.6675 ± 0.0004 Å
b	7.6228 ± 0.0007 Å
c	8.0307 ± 0.0007 Å
α	91.356 ± 0.005°
β	94.19 ± 0.005°
γ	96.79 ± 0.005°
Cell volume	343.41 ± 0.05 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 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	0.0523
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0743
Weighted residual factors for all reflections included in the refinement	0.0807
Goodness-of-fit parameter for all reflections included in the refinement	0.97
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180496 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/65.	7216585.cif
116861	2014-06-14	cif/ Adding structures of 7216582, 7216583, 7216584, 7216585, 7216586 via cif-deposit CGI script.	7216585.cif