Crystallography Open Database

Information card for entry 4339746

Preview

Coordinates	4339746.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H58 Cl2 Fe5 N11 O24
Calculated formula	C43 H43 Cl2 Fe5 N6 O24
Title of publication	A new N,N,O chelate for transition metal chemistry: Fe5 and Fe6 clusters from the use of 6-hydroxymethyl-2,2'-bipyridine (hmbpH).
Authors of publication	Bagai, Rashmi; Abboud, Khalil A.; Christou, George
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	14
Pages of publication	5567 - 5575
a	21.6352 ± 0.0002 Å
b	13.4154 ± 0.0006 Å
c	23.1971 ± 0.0011 Å
α	90°
β	102.456 ± 0.002°
γ	90°
Cell volume	6574.4 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0923
Residual factor for significantly intense reflections	0.0611
Weighted residual factors for significantly intense reflections	0.1705
Weighted residual factors for all reflections included in the refinement	0.1839
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179500 (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 4/33/97.	4339746.cif
117513	2014-06-15	cif/ Adding structures of 4339746 via cif-deposit CGI script.	4339746.cif