Crystallography Open Database

Information card for entry 4322731

Preview

Coordinates	4322731.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H136 Cr Fe3 Mo6 O44
Calculated formula	C60 H96 Cr Fe3 Mo6 O44
SMILES	[c]12([c]3([c]4([c]5([c]1([Fe]16782345[c]2([c]1([c]6([c]7([c]82C)C)C)C)C)C)C)C)C)C.[Cr]12345[OH]6[Mo]78([OH]1[Mo]1(O7)(=O)(=O)[OH]4[Mo]4([OH]2[Mo]2([OH]3[Mo]3([OH]5[Mo]6(O8)(O3)(=O)=O)(O2)(=O)=O)(O4)(=O)=O)(O1)(=O)=O)(=O)=O.[c]12([c]3([c]4([c]5([c]1([Fe]16782345[c]2([c]1([c]6([c]7([c]82C)C)C)C)C)C)C)C)C)C.O.O.O.O.O.O.O.O.O.O.[c]12([c]3([c]4([c]5([c]1([Fe]16782345[c]2([c]1([c]6([c]7([c]82C)C)C)C)C)C)C)C)C)C.O.O.O.O.O.O.O.O.O.O
Title of publication	Preparation, Crystal Structures, and Magnetic and ESR Properties of Molecular Assemblies of Ferrocenium Derivatives and Paramagnetic Polyoxometalates
Authors of publication	Stéphane Golhen; Lahcène Ouahab; Daniel Grandjean; Philippe Molinié
Journal of publication	Inorganic Chemistry
Year of publication	1998
Journal volume	37
Pages of publication	1499 - 1506
a	12.489 ± 0.003 Å
b	14.113 ± 0.003 Å
c	15.662 ± 0.004 Å
α	101.55 ± 0.02°
β	105.82 ± 0.02°
γ	110.23 ± 0.02°
Cell volume	2355.8 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1144
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for all reflections	0.1223
Weighted residual factors for significantly intense reflections	0.0968
Goodness-of-fit parameter for all reflections	1.001
Goodness-of-fit parameter for significantly intense reflections	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179330 (current)	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 4/32/27.	4322731.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4322731.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4322731.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4322731.cif
21618	2011-06-24	../uploads/cif-deposit/cod/cif Adding structures of 4322731 via cif-deposit CGI script.	4322731.cif