Crystallography Open Database

Information card for entry 7214599

Preview

Coordinates	7214599.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H64 Cl2 N4 Ni O4 S6
Calculated formula	C38 H64 Cl2 N4 Ni O4 S6
SMILES	[N+](CCC)(CCC)(CCC)CCC.C1(=NS(=O)(=O)c2ccc(cc2)Cl)S[Ni]2(S1)SC(=NS(=O)(=O)c1ccc(cc1)Cl)S2.[N+](CCC)(CCC)(CCC)CCC
Title of publication	Self assembly of homoleptic Ni(ii) dithiocarbamates and dithiocarbimates via Ni⋯H‒C anagostic and C‒H⋯π (chelate) interactions
Authors of publication	Singh, Santosh K.; Drew, Michael G. B.; Singh, Nanhai
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	47
Pages of publication	10255
a	7.9767 ± 0.0008 Å
b	19.507 ± 0.002 Å
c	15.317 ± 0.002 Å
α	90°
β	91.905 ± 0.009°
γ	90°
Cell volume	2382 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.1596
Residual factor for significantly intense reflections	0.0735
Weighted residual factors for significantly intense reflections	0.1116
Weighted residual factors for all reflections included in the refinement	0.1452
Goodness-of-fit parameter for all reflections included in the refinement	0.959
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7214599.cif
110317	2014-04-18	cif/ Adding structures of 7214596, 7214597, 7214598, 7214599, 7214600 via cif-deposit CGI script.	7214599.cif