Crystallography Open Database

Information card for entry 4332442

Preview

Coordinates	4332442.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H44 B2 Fe2 N26 Ni O2
Calculated formula	C50 H44.002 B2 Fe2 N26 Ni O2.001
Title of publication	AnS= 2 Cyanide-Bridged Trinuclear FeIII2NiIISingle-Molecule Magnet
Authors of publication	Li, Dongfeng; Clérac, Rodolphe; Parkin, Sean; Wang, Guangbin; Yee, Gordon T.; Holmes, Stephen M.
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	14
Pages of publication	5251 - 5253
a	8.7275 ± 0.0002 Å
b	22.6306 ± 0.0006 Å
c	15.3268 ± 0.0004 Å
α	90°
β	105.059 ± 0.001°
γ	90°
Cell volume	2923.22 ± 0.13 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 K
Number of distinct elements	7
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0854
Residual factor for significantly intense reflections	0.0691
Weighted residual factors for significantly intense reflections	0.1771
Weighted residual factors for all reflections included in the refinement	0.1904
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179427 (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 4/33/24.	4332442.cif
98316	2014-01-30	cif/ Adding structures of 4332440, 4332441, 4332442 via cif-deposit CGI script.	4332442.cif