Crystallography Open Database

Information card for entry 1513001

Preview

Coordinates	1513001.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H40 Cl8 Ni4 O16
Calculated formula	C36 H40 Cl8 Ni4 O16
SMILES	c12c(cc(cc1C=[O][Ni]13(O2)([O]2(C)[Ni]45([O]=Cc6c(O4)c(cc(c6)Cl)Cl)([O]4(C)[Ni]62([O]=Cc2c(O6)c(cc(c2)Cl)Cl)([O]1(C)[Ni]14(Oc2c(cc(cc2C=[O]1)Cl)Cl)([O]35C)[OH]C)[OH]C)[OH]C)[OH]C)Cl)Cl
Title of publication	A family of cubane cobalt and nickel clusters: Syntheses, structures and magnetic properties
Authors of publication	Shu-Hua Zhang; Yi Dong Zhang; Hua Hong Zou; Jing Jing Guo; He Ping Li; You Song; Hong Liang
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	396
Pages of publication	119 - 125
a	9.6063 ± 0.0014 Å
b	44.885 ± 0.006 Å
c	11.7452 ± 0.0017 Å
α	90°
β	105.927 ± 0.002°
γ	90°
Cell volume	4869.9 ± 1.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.058
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1184
Weighted residual factors for all reflections included in the refinement	0.1244
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513001.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1513001.cif
91325	2013-12-12	cif/ Adding structures of 1513001 via cif-deposit CGI script.	1513001.cif