Crystallography Open Database

Information card for entry 4339745

Preview

Coordinates	4339745.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C92 H79 Fe6 N13 O27
Calculated formula	C92 H77 Fe6 N13 O27
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	13.8233 ± 0.0006 Å
b	14.0671 ± 0.0006 Å
c	14.2856 ± 0.0006 Å
α	65.175 ± 0.002°
β	70.147 ± 0.002°
γ	89.561 ± 0.002°
Cell volume	2341.55 ± 0.18 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0651
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1276
Weighted residual factors for all reflections included in the refinement	0.1425
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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.	4339745.cif
117512	2014-06-15	cif/ Adding structures of 4339745 via cif-deposit CGI script.	4339745.cif