Crystallography Open Database

Information card for entry 1515289

Preview

Coordinates	1515289.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H30 Cl2 N3 Ni O2 P S
Calculated formula	C29 H30 Cl2 N3 Ni O2 P S
SMILES	[Ni]12(Oc3c(C=[N]2NC(=[S]1)N)cc(Cl)c(c3)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-].OCC
Title of publication	Synthesis, X-ray crystal structure, DNA binding, antioxidant and cytotoxicity studies of Ni(ii) and Pd(ii) thiosemicarbazone complexes.
Authors of publication	Ramachandran, Eswaran; Kalaivani, Palaniappan; Prabhakaran, Rathinasabapathi; Rath, Nigam P.; Brinda, Selvaraj; Poornima, Paramasivan; Padma, Viswanatha Vijaya; Natarajan, Karuppannan
Journal of publication	Metallomics : integrated biometal science
Year of publication	2012
Journal volume	4
Journal issue	2
Pages of publication	218 - 227
a	9.333 ± 0.003 Å
b	10.316 ± 0.003 Å
c	15.611 ± 0.004 Å
α	93.677 ± 0.005°
β	90.998 ± 0.005°
γ	95.767 ± 0.005°
Cell volume	1491.9 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0927
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1209
Weighted residual factors for all reflections included in the refinement	0.1321
Goodness-of-fit parameter for all reflections included in the refinement	0.892
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1515289.cif
111097	2014-04-20	cif/ Adding structures of 1515289, 1515290, 1515291 via cif-deposit CGI script.	1515289.cif