Crystallography Open Database

Information card for entry 7018905

Preview

Coordinates	7018905.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	H4 K4 Mo5 O23 Se2
Calculated formula	H4 K4 Mo5 O23 Se2
SMILES	[O]1=[Se]2[O]3[Mo]45(O[Mo]63(=O)([O]3[Mo]7([O]2[Mo]2([O]=[Se]3[O]5[Mo]1(O4)(O2)(=O)=O)(O7)(=O)=O)(O6)(=O)=O)=O)(=O)=O.[K+].[K+].[K+].[K+].O.O
Title of publication	Syntheses, crystal structures and SHG properties of a series of polar alkali-metal molybdenum(vi) selenites based on strandberg-type [Mo(5)O(15)(SeO(3))(2)](4-) polyanion.
Authors of publication	Kong, Fang; Hu, Chun-Li; Xu, Xiang; Zhou, Tian-Hua; Mao, Jiang-Gao
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2012
Journal volume	41
Journal issue	18
Pages of publication	5687 - 5695
a	19.221 ± 0.009 Å
b	10.078 ± 0.004 Å
c	11.832 ± 0.006 Å
α	90°
β	106.593 ± 0.006°
γ	90°
Cell volume	2196.5 ± 1.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0321
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.0681
Weighted residual factors for all reflections included in the refinement	0.0691
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
179893 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/89.	7018905.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7018905.cif
55990	2012-05-08	cif/ Adding structures of 7018902, 7018903, 7018904, 7018905 via cif-deposit CGI script.	7018905.cif