Crystallography Open Database

Information card for entry 4344599

Preview

Coordinates	4344599.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Mo12 Na3 O66 P8 U
Calculated formula	Mo12 Na3 O66 P8 U
SMILES	[U]12(OP3(=O)O[Mo]456([Mo]78(O4)(O[Mo]49(O[Mo]%10%11(=O)(O[Mo]%12%13(O[Mo](O%12)(O5)(O3)(=O)[O]=P([O]89)(O1)[O]%11%13)(=O)OP(=O)(O%10)=O)O4)(=O)OP(=O)(O7)=O)(=O)O6)=O)(=O)(=O)(OP1(=O)O[Mo]345([Mo]67(O3)(O[Mo]38(O[Mo]9%10(=O)(O[Mo]%11%12(O[Mo](O%11)(O4)(O1)(=O)[O]=P([O]78)(O2)[O]%10%12)(=O)OP(=O)(O9)=O)O3)(=O)OP(=O)(O6)=O)(=O)O5)=O)(=O)=O.[Na+].[Na+].[Na+]
Title of publication	Structure and Solution Speciation of U(IV) Linked Phosphomolybdate (Mo(V)) Clusters.
Authors of publication	Deb, Tapash; Zakharov, Lev; Falaise, Clément; Nyman, May
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	2
Pages of publication	755 - 761
a	36.094 ± 0.008 Å
b	12.801 ± 0.003 Å
c	23.336 ± 0.006 Å
α	90°
β	127.526 ± 0.01°
γ	90°
Cell volume	8551 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.14
Residual factor for significantly intense reflections	0.1084
Weighted residual factors for significantly intense reflections	0.2788
Weighted residual factors for all reflections included in the refinement	0.3016
Goodness-of-fit parameter for all reflections included in the refinement	1.126
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
289031 (current)	2024-01-11	Fixing Z values and formulae	4344599.cif
175520	2016-02-04	cif/ Adding structures of 4344599 via cif-deposit CGI script.	4344599.cif