Crystallography Open Database

Information card for entry 7216586

Preview

Coordinates	7216586.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H24 N6 Ni S2
Calculated formula	C10 H24 N6 Ni S2
SMILES	C[N]1([Ni]2(SC(=N1)NCC)[N](C)(C)N=C(NCC)S2)C
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	26.901 ± 0.006 Å
b	26.901 ± 0.006 Å
c	5.7535 ± 0.0012 Å
α	90°
β	90°
γ	120°
Cell volume	3605.8 ± 1.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0501
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.1015
Weighted residual factors for all reflections included in the refinement	0.1033
Goodness-of-fit parameter for all reflections included in the refinement	1.211
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
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.	7216586.cif
116861	2014-06-14	cif/ Adding structures of 7216582, 7216583, 7216584, 7216585, 7216586 via cif-deposit CGI script.	7216586.cif