Crystallography Open Database

Information card for entry 4336683

Preview

Coordinates	4336683.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H39 Cl Fe N11 Ni O7
Calculated formula	C30 H39 Cl Fe N11 Ni O7
SMILES	c12c3cc(cc1C=[N]1CC(C)(C)C[N]4=Cc5cc(cc6c5[O]5[Fe]14(N=N#N)(N=N#N)[O]2[Ni]15([N](=C6)CC(C)(C)C[N]1=C3)([N]#CC)[OH2])C)C.Cl(=O)(=O)(=O)[O-]
Title of publication	Syntheses, Structures, Magnetic Properties, and Density Functional Theory Magneto-Structural Correlations of Bis(μ-phenoxo) and Bis(μ-phenoxo)-μ-acetate/Bis(μ-phenoxo)-bis(μ-acetate) Dinuclear FeIIINiII Compounds
Authors of publication	Susanta Hazra; Sagarika Bhattacharya; Mukesh Kumar Singh; Luca Carrella; Eva Rentschler; Thomas Weyhermueller; Gopalan Rajaraman; Sasankasekhar Mohanta
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	12881 - 12892
a	9.297 ± 0.0004 Å
b	10.3736 ± 0.0005 Å
c	18.8629 ± 0.0009 Å
α	104.534 ± 0.001°
β	94.712 ± 0.001°
γ	101.164 ± 0.001°
Cell volume	1711.21 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0655
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.0976
Weighted residual factors for all reflections included in the refinement	0.1119
Goodness-of-fit parameter for all reflections included in the refinement	0.852
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
179469 (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 4/33/66.	4336683.cif
102699	2014-02-22	cif/ Adding structures of 4336683 via cif-deposit CGI script.	4336683.cif