Crystallography Open Database

Information card for entry 4348906

Preview

Coordinates	4348906.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H42 Cl N7 Ni2 O12
Calculated formula	C24 H34 Cl N7 Ni2 O12
SMILES	[Ni]123([N](=Cc4c5[O]2[Ni]26([N](=Cc7c(O6)c(OC)ccc7)CC[N]2(C)C)([O](c5ccc4)C)[N]3=N#N)CC[N]1(C)C)([OH2])[OH2].O.O.Cl(=O)(=O)(=O)[O-]
Title of publication	A Ni(ii) dinuclear complex bridged by end-on azide-N and phenolate-O atoms: spectral interpretation, magnetism and biological study
Authors of publication	Das, Kuheli; Datta, Amitabha; Nandi, Soumendranath; Mane, Sandeep B.; Mondal, Sudipa; Massera, Chiara; Sinha, Chittaranjan; Hung, Chen-Hsiung; Askun, Tulin; Celikboyun, Pinar; Cantürk, Zerrin; Garribba, Eugenio; Akitsu, Takashiro
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2015
Journal volume	2
Journal issue	8
Pages of publication	749
a	11.748 ± 0.002 Å
b	11.093 ± 0.001 Å
c	13.278 ± 0.002 Å
α	90 ± 0.005°
β	100.963 ± 0.002°
γ	90 ± 0.005°
Cell volume	1698.8 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0882
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.1408
Weighted residual factors for all reflections included in the refinement	0.1641
Goodness-of-fit parameter for all reflections included in the refinement	0.991
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
233482 (current)	2019-11-23	cif/ Adding structures of 4348906 via cif-deposit CGI script.	4348906.cif