Crystallography Open Database

Information card for entry 7219970

7219969 << 7219970 >> 7219971

Preview

Coordinates	7219970.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H29 Cl2 N7 Ni O5
Calculated formula	C37 H29 Cl2 N7 Ni O5
SMILES	[Ni]123(Cl)([n]4cccc5c4c4[n]1cccc4c1nc4ccccc4nc51)[n]1ccccc1C[N]2(c1ccc(C)cc1)Cc1[n]3cccc1.Cl(=O)(=O)(=O)[O-].O
Title of publication	Four related Mixed-Ligand Nickel(II) Complexes: Effect of Steric Encumbrance on the Structure, DNA/BSA binding, DNA cleavage and Cytotoxicity
Authors of publication	Gao, Chun-Yan; Ma, Zhong-Ying; Zhang, Yong-Po; Li, Si-Tong; Gu, Wen; Liu, Xin; Tian, Jin-Lei; Xu, Jing-Yuan; Zhao, Jin-Zhong; Yan, Shi-Ping
Journal of publication	RSC Adv.
Year of publication	2015
a	7.5063 ± 0.0015 Å
b	22.913 ± 0.005 Å
c	20.75 ± 0.004 Å
α	90°
β	92.9 ± 0.03°
γ	90°
Cell volume	3564.3 ± 1.3 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0777
Residual factor for significantly intense reflections	0.0629
Weighted residual factors for significantly intense reflections	0.1753
Weighted residual factors for all reflections included in the refinement	0.1897
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
180530 (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 7/21/99.	7219970.cif
134236	2015-03-21	cif/ Adding structures of 7219967, 7219968, 7219969, 7219970 via cif-deposit CGI script.	7219970.cif