Crystallography Open Database

Information card for entry 4322730

Preview

Coordinates	4322730.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H42 Cr Mo6 Na3 O30 S6
Calculated formula	C12 H42 Cr Mo6 Na3 O30 S6
SMILES	CS(C)=[O][Na][O]=S(C)C.CS(C)=[O][Na][O]=S(C)C.[Cr]12345[OH]6[Mo]78([OH]4[Mo]4([OH]2[Mo]2(O[Mo]9([OH]1[Mo]1(O9)(O[Mo]6([OH]51)(O7)(=O)=O)(=O)=O)(=O)(=O)[OH]32)(=O)(=O)O4)(O8)(=O)=O)(=O)=O.CS(C)=[O][Na][O]=S(C)C
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	25.374 ± 0.02 Å
b	14.632 ± 0.002 Å
c	15.455 ± 0.006 Å
α	90°
β	123.17 ± 0.04°
γ	90°
Cell volume	4803 ± 5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0353
Residual factor for significantly intense reflections	0.0253
Weighted residual factors for all reflections	0.0933
Weighted residual factors for significantly intense reflections	0.0891
Goodness-of-fit parameter for all reflections	1.185
Goodness-of-fit parameter for significantly intense reflections	1.239
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.	4322730.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.	4322730.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4322730.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4322730.cif
21617	2011-06-24	../uploads/cif-deposit/cod/cif Adding structures of 4322730 via cif-deposit CGI script.	4322730.cif