Crystallography Open Database

Information card for entry 4328349

Preview

Coordinates	4328349.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H52 K Mo12 N4 Na O68 P8
Calculated formula	C24 H52 K Mo12 N4 Na O68 P8
SMILES	P12(=O)O[Mo]345(=O)[O]6P78[O]9[Mo]%10%11(=O)([O]1[Mo]9(OC28CCC[NH+](C)C)(O%11)(=O)=O)[O]4[K]124([O]=%10)([OH2])([OH2])[O]3[Na]389%106([O]6P%11%12[O]%13[Mo]%14%15(=[O]4)(=O)[O]4P(=O)(C%12(O[Mo]4%13(O%15)(=O)=O)CCC[NH+](C)C)O[Mo]6([O]13)(=O)([O]2%14)[O]=P12[O]3[Mo]46(=O)(=O)[O]%12P(=O)(C2(O[Mo]3%12(O4)(=O)=O)CCC[NH+](C)C)O[Mo](O6)([O]=7)([O]81)(=O)=[O]9)[O]=[Mo]12([O]=%11)(OP3([O]4[Mo]6([O]7P(=[O]5)([O]1%10)C3(O[Mo]47(O6)(=O)=O)CCC[NH+](C)C)(O2)(=O)=O)=O)=O.O.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	21.739 ± 0.005 Å
b	21.739 ± 0.005 Å
c	26.188 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	12376 ± 5 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	8
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0981
Residual factor for significantly intense reflections	0.0571
Weighted residual factors for significantly intense reflections	0.1691
Weighted residual factors for all reflections included in the refinement	0.1798
Goodness-of-fit parameter for all reflections included in the refinement	0.941
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.	4328349.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.	4328349.cif
77314	2013-03-26	cif/ Adding structures of 4328349 via cif-deposit CGI script.	4328349.cif