Crystallography Open Database

Information card for entry 4001478

Preview

Coordinates	4001478.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Diaqua-scandium catena-monoboro-bisphosphate monohydrate
Formula	B H6 O11 P2 Sc
Calculated formula	B O11 P2 Sc
Title of publication	Crystal Structure and Thermochemical Properties of a First Scandium Borophosphate, Sc(H2O)2[BP2O8]·H2O
Authors of publication	Ewald, Bastian; Prots, Yurii; Kudla, Christian; Grüner, Daniel; Cardoso-Gil, Raul; Kniep, Rüdiger
Journal of publication	Chemistry of Materials
Year of publication	2006
Journal volume	18
Journal issue	3
Pages of publication	673
a	9.5739 Å
b	9.5739 Å
c	15.8069 Å
α	90°
β	90°
γ	120°
Cell volume	1254.74 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	179
Hermann-Mauguin space group symbol	P 65 2 2
Hall space group symbol	P 65 2 (0 0 1)
Residual factor for all reflections	0.0348
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0343
Weighted residual factors for all reflections included in the refinement	0.0343
Method of determination	powder diffraction
Diffraction radiation wavelength	1.54059 Å
Diffraction radiation type	CuKα1
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4001478.cif
120073	2014-07-11	Adding DOIs to range 4/00 structures.	4001478.cif
47568	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4001478 via cif-deposit CGI script.	4001478.cif