Crystallography Open Database

Information card for entry 1512661

Preview

Coordinates	1512661.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H76 Cu4 Mn2 N12 O22
Calculated formula	C66 H76 Cu4 Mn2 N12 O22
SMILES	[Cu]1234[O]5[Mn]678(OC(=O)c9cccc%10c9[O]6[Cu]69([O]7c7c(C=[N]9CC[N]69CCN[C@@H]9%10)cccc7C(=[O]8)O[Cu]678[O]9[Mn]%10%11%12(OC(=O)c%13cccc(c9%13)C=[N]6CC[NH]7CC[NH2]8)OC(=O)c6cccc7c6[O]%10[Cu]68([N](CC[N]98CC[N][C@H]79)=Cc7cccc(c7[O]%116)C(=[O]%12)O1)[OH2])[OH2])OC(=O)c1cccc(c51)C=[N]2CC[NH]3CC[NH2]4.OC.OC
Title of publication	A novel heterohexanuclear Schiff base complex: Synthesis, structure and magnetic properties
Authors of publication	Bao-Lin Liu; Yan-Xia Wang; Fan-Hong Kong; Ruo-Jie Tao
Journal of publication	Inorganica Chimica Acta
Year of publication	2012
Journal volume	392
Pages of publication	469 - 472
a	10.0958 ± 0.0006 Å
b	13.3245 ± 0.0008 Å
c	13.5004 ± 0.0008 Å
α	96.922 ± 0.001°
β	106.486 ± 0.001°
γ	90.396 ± 0.001°
Cell volume	1727.13 ± 0.18 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0454
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.1003
Weighted residual factors for all reflections included in the refinement	0.1039
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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.	1512661.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512661.cif
89917	2013-11-15	cif/ Adding structures of 1512661 via cif-deposit CGI script.	1512661.cif