Crystallography Open Database

Information card for entry 7210099

Preview

Coordinates	7210099.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H32 N2 Ni O2 S4
Calculated formula	C26 H32 N2 Ni O2 S4
SMILES	[Ni]12([S]=C(OC3CCN(CC3)Cc3ccccc3)S1)[S]=C(OC1CCN(CC1)Cc1ccccc1)S2
Title of publication	Unusual C‒H⋯Ni anagostic interactions in new homoleptic Ni(ii) dithio complexes
Authors of publication	Rajput, Gunjan; Singh, Vikram; Gupta, Ajit N.; Yadav, Manoj Kumar; Kumar, Vinod; Singh, Santosh Kumar; Prasad, Akhilesh; Drew, Michael G. B.; Singh, Nanhai
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	23
Pages of publication	4676
a	6.414 ± 0.0006 Å
b	7.9477 ± 0.0008 Å
c	14.5825 ± 0.0013 Å
α	98.677 ± 0.008°
β	97.771 ± 0.008°
γ	106.057 ± 0.009°
Cell volume	693.83 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1713
Residual factor for significantly intense reflections	0.0669
Weighted residual factors for significantly intense reflections	0.0965
Weighted residual factors for all reflections included in the refinement	0.1239
Goodness-of-fit parameter for all reflections included in the refinement	0.903
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
180431 (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 7/21/00.	7210099.cif
87033	2013-07-13	cif/ Adding structures of 7210095, 7210096, 7210097, 7210098, 7210099, 7210100 via cif-deposit CGI script.	7210099.cif