Crystallography Open Database

Information card for entry 8102993

Preview

Coordinates	8102993.cif

Structure parameters

Formula	B2 H2 K2 O18 P4 V2
Calculated formula	B2 H2 K2 O18 P4 V2
SMILES	[B]1(OP(=O)(O[B](OP(=O)([O-])O1)(OP(=O)([O-])[O-])O)[O-])(OP(=O)([O-])[O-])O.[K+].[K+].[V+3].[V+3]
Title of publication	Crystal structure of potassium vanadium (monophosphate-hydrogenmonoborate-monophosphate), KV[BP2O8(OH)]
Authors of publication	Zhi-Sheng Lin; Ya-Xi Huang; Yurii Prots; Jing-Tai Zhao; Rüdiger Kniep
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2008
Journal volume	223
Journal issue	4
Pages of publication	323
a	5.1647 ± 0.0001 Å
b	8.0585 ± 0.0002 Å
c	8.3567 ± 0.0002 Å
α	86.847 ± 0.004°
β	80.196 ± 0.003°
γ	86.33 ± 0.003°
Cell volume	341.677 ± 0.014 Å³
Cell temperature	295 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	0.053
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.085
Weighted residual factors for all reflections included in the refinement	0.091
Goodness-of-fit parameter for all reflections included in the refinement	1.151
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
187017 (current)	2016-10-07	Fixing some Z values and formulae in K compounds.	8102993.cif
176466	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8102993.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102993.cif
13732	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102993 via cif-deposit CGI script.	8102993.cif