Crystallography Open Database

Information card for entry 7214597

Preview

Coordinates	7214597.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H34 N4 Ni S4
Calculated formula	C24 H34 N4 Ni S4
SMILES	C1(N(CCN(C)C)Cc2ccccc2)=[S][Ni]2([S]=C(N(CCN(C)C)Cc3ccccc3)S2)S1
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	6.545 ± 0.002 Å
b	10.393 ± 0.004 Å
c	11.114 ± 0.005 Å
α	75.24 ± 0.04°
β	74.79 ± 0.03°
γ	78.01 ± 0.03°
Cell volume	697.4 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.227
Residual factor for significantly intense reflections	0.1048
Weighted residual factors for significantly intense reflections	0.2105
Weighted residual factors for all reflections included in the refinement	0.277
Goodness-of-fit parameter for all reflections included in the refinement	0.917
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
180476 (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 7/21/45.	7214597.cif
110317	2014-04-18	cif/ Adding structures of 7214596, 7214597, 7214598, 7214599, 7214600 via cif-deposit CGI script.	7214597.cif