Crystallography Open Database

Information card for entry 4334570

Preview

Coordinates	4334570.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H46 Mn N4 Ni2 O12
Calculated formula	C38 H46 Mn N4 Ni2 O12
SMILES	c1cccc2CC[N]3([Ni]45([n]12)([O](c1c(cccc1)C3)[Mn]12([O]3c6c(C[N]7(CCc8cccc[n]8[Ni]37([O]=C(O1)C)([O]2C(=O)C)[OH2])C)cccc6)(OC(=[O]5)C)[O]4C(=O)C)[OH2])C
Title of publication	Phenolate- and Acetate (Both μ2-1,1 and μ2-1,3 Modes)-Bridged Linear CoII3 and CoII2MnII Trimers: Magnetostructural Studies
Authors of publication	Anuj Kumar Sharma; Francesc Lloret; Rabindranath Mukherjee
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	4825 - 4833
a	10.3362 ± 0.0009 Å
b	18.2471 ± 0.0016 Å
c	12.2056 ± 0.0011 Å
α	90°
β	113.853 ± 0.002°
γ	90°
Cell volume	2105.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1477
Residual factor for significantly intense reflections	0.0829
Weighted residual factors for significantly intense reflections	0.1687
Weighted residual factors for all reflections included in the refinement	0.2034
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
179448 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/45.	4334570.cif
100438	2014-02-06	cif/ Adding structures of 4334570 via cif-deposit CGI script.	4334570.cif