Crystallography Open Database

Information card for entry 4328348

Preview

Coordinates	4328348.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H44 Mo12 N4 Na2 O65 P8 Rb5
Calculated formula	C20 H44 Mo12 N4 Na2 O65 P8 Rb5
SMILES	[Mo]1234([O]5P6([O]7[Mo]8(O2)(O[Mo]27(OC6(P(=O)(O3)[O]82)CCC[NH2+]C)(=O)=O)(=O)=O)=[O][Mo]236([O]7P8([O]9[Mo]%10([O]%11[Mo]9(OC8(P%11(=O)O2)CCC[NH2+]C)(=O)(=O)O%10)(O6)(=O)=O)=[O][Mo]268([O]9P%10([O]%11[Mo]%12([O]%13[Mo]%11(OC%10(P%13(=O)O8)CCC[NH2+]C)(O%12)(=O)=O)(O6)(=O)=O)=[O][Mo]68%10([O](P%11([O]%12[Mo]%13([O]%14[Mo]%12(OC%11(P%14(=O)O6)CCC[NH2+]C)(O%13)(=O)=O)(O8)(=O)=O)=[O]1)[Na]579([O]=%10)([O]=3)([O]=4)[O]=2)=O)=O)=O)=O.[Rb+].[Rb+].[Rb+].[Rb+].[Rb+].[Na+].O.O.O.O.O
Title of publication	Tuning the Photochromic Properties of Molybdenum Bisphosphonate Polyoxometalates
Authors of publication	Hani El Moll; Anne Dolbecq; Israël Martyr Mbomekalle; Jérôme Marrot; Philippe Deniard; Rémi Dessapt; Pierre Mialane
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	2291 - 2302
a	16.0671 ± 0.0016 Å
b	16.3128 ± 0.0016 Å
c	20.8626 ± 0.0019 Å
α	72.919 ± 0.002°
β	72.729 ± 0.002°
γ	80.883 ± 0.002°
Cell volume	4976 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1391
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for significantly intense reflections	0.1643
Weighted residual factors for all reflections included in the refinement	0.182
Goodness-of-fit parameter for all reflections included in the refinement	0.67
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
198632 (current)	2017-07-11	cod/ (melanie@ameba.ibt.lt) Correcting the '_exptl_absorpt_correction_type' data item 'multi-scan' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i \| cif_filter --no-exclude-publication-details -h $i \| sponge $i A total of 524 files were changed.	4328348.cif
179386	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 4/32/83.	4328348.cif
77313	2013-03-26	cif/ Adding structures of 4328348 via cif-deposit CGI script.	4328348.cif