Crystallography Open Database

Information card for entry 4336402

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Structure parameters

Formula	Ba2 Cu H6 O6
Calculated formula	Ba2 Cu H6 O6
SMILES	O[Cu](O)(O)O.[OH-].[Ba+2].[OH-].[Ba+2]
Title of publication	Crystal Growth of New Hexahydroxometallates Using a Hydroflux
Authors of publication	W. Michael Chance; Daniel E. Bugaris; Athena S. Sefat; Hans-Conrad zur Loye
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	11723 - 11733
a	6.0341 ± 0.0012 Å
b	6.4384 ± 0.0013 Å
c	8.3844 ± 0.0017 Å
α	90°
β	92.51 ± 0.03°
γ	90°
Cell volume	325.42 ± 0.11 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0153
Residual factor for significantly intense reflections	0.0141
Weighted residual factors for significantly intense reflections	0.033
Weighted residual factors for all reflections included in the refinement	0.0333
Goodness-of-fit parameter for all reflections included in the refinement	1.105
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4336402.cif
179467	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/64.	4336402.cif
102393	2014-02-20	cif/ Adding structures of 4336402 via cif-deposit CGI script.	4336402.cif