Crystallography Open Database

Information card for entry 4322732

Preview

Coordinates	4322732.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H32 Cr Fe2 Mo6 Na O27
Calculated formula	C20 H26 Cr Fe2 Mo6 Na1.46 O26
SMILES	[cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82.[Cr]12345[OH]6[Mo]78([OH]1[Mo]1(O7)(=O)(=O)[OH]4[Mo]4(=O)(=O)([OH]2[Mo]2(=O)(=O)([OH]3[Mo]3(=O)(=O)(O[Mo]6(=O)(=O)([OH]53)O8)O2)O4)O1)(=O)=O.O.[Na+].O.[cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82.[Na+]
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	10.015 ± 0.002 Å
b	7.722 ± 0.006 Å
c	25.137 ± 0.005 Å
α	90°
β	90.626 ± 0.009°
γ	90°
Cell volume	1943.9 ± 1.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2227
Residual factor for significantly intense reflections	0.0647
Weighted residual factors for all reflections	0.3574
Weighted residual factors for significantly intense reflections	0.1586
Goodness-of-fit parameter for all reflections	0.977
Goodness-of-fit parameter for significantly intense reflections	1.036
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.	4322732.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.	4322732.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4322732.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4322732.cif
21619	2011-06-24	../uploads/cif-deposit/cod/cif Adding structures of 4322732 via cif-deposit CGI script.	4322732.cif