Crystallography Open Database

Information card for entry 4001477

Preview

Coordinates	4001477.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 H4 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	9.5752 ± 0.0003 Å
b	9.5752 ± 0.0003 Å
c	15.8145 ± 0.0006 Å
α	90°
β	90°
γ	120°
Cell volume	1255.69 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	295.15 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 significantly intense reflections	0.033
Weighted residual factors for all reflections included in the refinement	0.08
Goodness-of-fit parameter for all reflections included in the refinement	1.275
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4001477.cif
120073	2014-07-11	Adding DOIs to range 4/00 structures.	4001477.cif
47567	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4001477 via cif-deposit CGI script.	4001477.cif