Crystallography Open Database

Information card for entry 4339180

Preview

Coordinates	4339180.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H76 Cl5 Fe3 N22 O13
Calculated formula	C42 H76 Cl5 Fe3 N22 O13
SMILES	c1c(cn2[n]1[Fe]134([n]5cc(cn5[Fe]562(n2cc(c[n]2[Fe]([O]15)(n1cc(c[n]31)N(=O)=O)(n1cc(c[n]41)N(=O)=O)([n]1cc(cn61)N(=O)=O)Cl)N(=O)=O)Cl)N(=O)=O)Cl)N(=O)=O.C(C)[NH+](CC)CC.C(C)[NH+](CC)CC.[Cl-].C(C)[NH+](CC)CC.C(C)[NH+](CC)CC.[Cl-]
Title of publication	A pyrazolate-supported Fe(3)(mu(3)-O) core: structural, spectroscopic, electrochemical, and magnetic study.
Authors of publication	Piñero, Dalice; Baran, Peter; Boca, Roman; Herchel, Radovan; Klein, Michael; Raptis, Raphael G.; Renz, Franz; Sanakis, Yiannis
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	26
Pages of publication	10981 - 10989
a	24.344 ± 0.004 Å
b	10.6717 ± 0.0016 Å
c	25.978 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	6748.9 ± 1.8 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0927
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1183
Weighted residual factors for all reflections included in the refinement	0.1382
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
179494 (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 4/33/91.	4339180.cif
117182	2014-06-14	cif/ Adding structures of 4339180 via cif-deposit CGI script.	4339180.cif