Crystallography Open Database

Information card for entry 4328343

Preview

Coordinates	4328343.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H20 B2 F4 Fe N6 O4
Calculated formula	C12 H20 B2 F4 Fe N6 O4
Title of publication	Fe4 Cluster and a Buckled Macrocycle Complex from the Reduction of [(dmgBF2)2Fe(L)2] (L = MeCN,tBuiNC)
Authors of publication	Michael J. Rose; Jay R. Winkler; Harry B. Gray
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	1980 - 1982
a	15.448 ± 0.003 Å
b	8.5409 ± 0.0017 Å
c	13.949 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1840.4 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.04
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for significantly intense reflections	0.0735
Weighted residual factors for all reflections included in the refinement	0.0743
Goodness-of-fit parameter for all reflections included in the refinement	2.44
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	4328343.cif
179386	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/83.	4328343.cif
77308	2013-03-26	cif/ Adding structures of 4328343 via cif-deposit CGI script.	4328343.cif