Crystallography Open Database

Information card for entry 2237276

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Structure parameters

Chemical name	Tricalcium germanium bis(sulfate) hexahydroxide trihydrate
Formula	Ca3 Ge H12 O17 S2
Calculated formula	Ca3 Ge H12 O17 S2
SMILES	S(=O)(=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ge](O)(O)(O)(O)(O)O.O.O.S(=O)(=O)([O-])[O-].O
Title of publication	Schaurteite, Ca~3~Ge(SO~4~)~2~(OH)~6~·3H~2~O
Authors of publication	Origlieri, Marcus J.; Downs, Robert T.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	2
Pages of publication	i6
a	8.5253 ± 0.0004 Å
b	8.5253 ± 0.0004 Å
c	10.8039 ± 0.0006 Å
α	90°
β	90°
γ	120°
Cell volume	680.03 ± 0.06 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	194
Hermann-Mauguin space group symbol	P 63/m m c
Hall space group symbol	-P 6c 2c
Residual factor for all reflections	0.0307
Residual factor for significantly intense reflections	0.0219
Weighted residual factors for significantly intense reflections	0.0426
Weighted residual factors for all reflections included in the refinement	0.045
Goodness-of-fit parameter for all reflections included in the refinement	1.146
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
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2237276.cif
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2237276.cif
75276	2013-03-09	cif/ Adding structures of 2237276 via cif-deposit CGI script.	2237276.cif