Crystallography Open Database

Information card for entry 2105041

Preview

Coordinates	2105041.cif
Original IUCr paper	HTML

Structure parameters

Formula	Ca H1.25 O4.625 S
Calculated formula	Ca H1.25 O4.625 S
SMILES	[Ca+2].S(=O)(=O)([O-])[O-].O
Title of publication	Water channel structure of bassanite at high air humidity: crystal structure of CaSO~4~·0.625H~2~O
Authors of publication	Schmidt, Horst; Paschke, Iris; Freyer, Daniela; Voigt, Wolfgang
Journal of publication	Acta Crystallographica Section B
Year of publication	2011
Journal volume	67
Journal issue	6
Pages of publication	467 - 475
a	13.869 ± 0.0004 Å
b	13.869 ± 0.0004 Å
c	12.7189 ± 0.0001 Å
α	90°
β	90°
γ	120°
Cell volume	2118.7 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0608
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0955
Weighted residual factors for all reflections included in the refinement	0.1079
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
176768 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2105041.cif
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2105041.cif
31831	2012-01-02	../uploads/cif-deposit/cod/cif Adding structures of 2105041, 2105042 via cif-deposit CGI script.	2105041.cif