Crystallography Open Database

Information card for entry 4339181

Preview

Coordinates	4339181.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H52 Cl3 Fe3 N18 O13 P2
Calculated formula	C66 H52 Cl3 Fe3 N18 O13 P2
SMILES	[Fe]1234(Cl)[O]5[Fe]6(Cl)([n]7n1cc(N(=O)=O)c7)([n]1n2cc(N(=O)=O)c1)n1[n]([Fe]5(Cl)([n]2n6cc(N(=O)=O)c2)(n2[n]3cc(N(=O)=O)c2)n2[n]4cc(N(=O)=O)c2)cc(N(=O)=O)c1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
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	17.532 ± 0.003 Å
b	18.109 ± 0.003 Å
c	24.15 ± 0.004 Å
α	90°
β	106.755 ± 0.003°
γ	90°
Cell volume	7342 ± 2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1219
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.0846
Weighted residual factors for all reflections included in the refinement	0.1026
Goodness-of-fit parameter for all reflections included in the refinement	0.902
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.	4339181.cif
117183	2014-06-14	cif/ Adding structures of 4339181 via cif-deposit CGI script.	4339181.cif