Crystallography Open Database

Information card for entry 4116244

Preview

Coordinates	4116244.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H69 Fe3 N3 O13
Calculated formula	C45 H69 Fe3 N3 O13
SMILES	[Fe]1234([O]5[Fe]6([O]=C(C(C)(C)C)O[Fe]5([O]=C(O6)C(C)(C)C)(OC(=[O]1)C(C)(C)C)(OC(=[O]2)C(C)(C)C)[n]1ccccc1)([O]=C(O3)C(C)(C)C)(OC(=[O]4)C(C)(C)C)[n]1ccccc1)[n]1ccccc1
Title of publication	Multi-Temperature Crystallographic Studies of Mixed-Valence Polynuclear Complexes; Valence Trapping Process in the Trinuclear Oxo-Bridged Iron Compound, [Fe3O(O2CC(CH3)3)6(C5H5N)3]
Authors of publication	Claire Wilson; Bo B. Iversen; Jacob Overgaard; Finn K. Larsen; Guang Wu; Sergiu P. Palii; Grigore A. Timco; Nicolae V. Gerbeleu
Journal of publication	Journal of the American Chemical Society
Year of publication	2000
Journal volume	122
Pages of publication	11370 - 11379
a	11.588 ± 0.003 Å
b	19.709 ± 0.004 Å
c	11.875 ± 0.003 Å
α	90°
β	106.96 ± 0.001°
γ	90°
Cell volume	2594.2 ± 1.1 Å³
Cell temperature	60 ± 2 K
Ambient diffraction temperature	60 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0834
Residual factor for significantly intense reflections	0.0685
Weighted residual factors for significantly intense reflections	0.1618
Weighted residual factors for all reflections included in the refinement	0.1695
Goodness-of-fit parameter for all reflections included in the refinement	1.218
Diffraction radiation wavelength	0.5608 Å
Diffraction radiation type	AgKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178933 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/62.	4116244.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4116244.cif
70825	2013-01-05	cif/ Adding structures of 4116244 via cif-deposit CGI script.	4116244.cif