Crystallography Open Database

Information card for entry 2104973

Preview

Coordinates	2104973.cif
Original IUCr paper	HTML

Structure parameters

Formula	Ca H1.25 O4.625 Se
Calculated formula	Ca H1.25 O4.625 Se
Title of publication	CaSeO~4~·0.625H~2~O ‒ water channel occupation in a bassanite related structure
Authors of publication	Fritz, Susanne; Schmidt, Horst; Paschke, Iris; Magdysyuk, Oxana V.; Dinnebier, Robert E.; Freyer, Daniela; Voigt, Wolfgang
Journal of publication	Acta Crystallographica Section B
Year of publication	2011
Journal volume	67
Journal issue	4
Pages of publication	293 - 301
a	14.1035 ± 0.0007 Å
b	14.1035 ± 0.0007 Å
c	13.3622 ± 0.001 Å
α	90°
β	90°
γ	120°
Cell volume	2301.8 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Cell measurement pressure	101.3 kPa
Number of distinct elements	4
Space group number	154
Hermann-Mauguin space group symbol	P 32 2 1
Hall space group symbol	P 32 2"
Residual factor for all reflections	0.0433
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for significantly intense reflections	0.0791
Weighted residual factors for all reflections included in the refinement	0.0817
Goodness-of-fit parameter for all reflections included in the refinement	1.178
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	2104973.cif
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2104973.cif
27227	2011-09-29	../uploads/cif-deposit/cod/cif Adding structures of 2104972, 2104973 via cif-deposit CGI script.	2104973.cif