Crystallography Open Database

Information card for entry 7216610

Preview

Coordinates	7216610.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H35 Mo12 N6 O53 P
Calculated formula	C12 H27 Mo12 N6 O53 P
SMILES	[Mo]1234(O[Mo]567(O[Mo]89%10(O[Mo]%11%12%13(O[Mo]%14(O[Mo]%15%16([O]%17%18[Mo]%19%20(O%16)(=O)O[Mo]%16(=O)(O%11)([O]8%12=P%18([O]8%11[Mo]%12(O[Mo]%11(O[Mo]8(O%12)(O[Mo]%17(=O)(O%15)(O3)O%20)(O2)=O)(=O)(O%16)O%19)(O9)(O6)=O)[O]47%14)O%10)(=O)O%13)(O5)(O1)=O)=O)=O)=O)=O.C(=O)(CNC(=O)C[NH3+])O.C(=O)(CNC(=O)C[NH3+])O.C(=O)(CNC(=O)C[NH3+])O.O.O.O.O
Title of publication	Synthesis, properties and structural characterization of an intermolecular photosensitive complex: (HGly-Gly)3PMo12O40·4H2O
Authors of publication	Han, Zhengbo; Wang, Enbo; Luan, Guoyou; Li, Yangguang; Zhang, Hong; Duan, Yingbo; Hu, Changwen; Hu, Ninghai
Journal of publication	Journal of Materials Chemistry
Year of publication	2002
Journal volume	12
Journal issue	4
Pages of publication	1169
a	12.455 ± 0.003 Å
b	13.057 ± 0.003 Å
c	16.84 ± 0.003 Å
α	100.13 ± 0.03°
β	102.79 ± 0.03°
γ	100.41 ± 0.03°
Cell volume	2559.3 ± 1.1 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	0.0445
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for all reflections	0.0982
Weighted residual factors for significantly intense reflections	0.0955
Goodness-of-fit parameter for all reflections	1.079
Goodness-of-fit parameter for significantly intense reflections	1.176
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
180497 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/66.	7216610.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.	7216610.cif
116875	2014-06-14	cif/ Adding structures of 7216610 via cif-deposit CGI script.	7216610.cif