Crystallography Open Database

Information card for entry 7216583

Preview

Coordinates	7216583.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H12 N6 Ni S2
Calculated formula	C4 H12 N6 Ni S2
SMILES	[NH2]1N=C(NC)S[Ni]21SC(=N[NH2]2)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	9.956 ± 0.002 Å
b	4.6144 ± 0.001 Å
c	10.907 ± 0.002 Å
α	90°
β	110.034 ± 0.005°
γ	90°
Cell volume	470.76 ± 0.16 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0388
Residual factor for significantly intense reflections	0.0286
Weighted residual factors for significantly intense reflections	0.0593
Weighted residual factors for all reflections included in the refinement	0.0617
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.6898 Å
Diffraction radiation type	Synchrotron
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.	7216583.cif
116861	2014-06-14	cif/ Adding structures of 7216582, 7216583, 7216584, 7216585, 7216586 via cif-deposit CGI script.	7216583.cif