Crystallography Open Database

Information card for entry 1515601

Preview

Structure parameters

Formula	Ca2 F H7 Ir O7
Calculated formula	Ca2 F H7 Ir O7
SMILES	[Ir](O)(O)(O)(O)(O)O.[Ca+2].[F-].[Ca+2].[OH-]
Title of publication	Structural variety in iridate oxides and hydroxides from hydrothermal synthesis
Authors of publication	Sardar, Kripasindhu; Fisher, Janet; Thompsett, David; Lees, Martin R.; Clarkson, Guy J.; Sloan, Jeremy; Kashtiban, Reza J.; Walton, Richard I.
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	8
Pages of publication	1573
a	10.6331 ± 0.0004 Å
b	10.6331 ± 0.0004 Å
c	5.6597 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	639.9 ± 0.05 Å³
Cell temperature	566 ± 2 K
Ambient diffraction temperature	566 ± 2 K
Number of distinct elements	5
Space group number	138
Hermann-Mauguin space group symbol	P 42/n c m :2
Hall space group symbol	-P 4ac 2ac
Residual factor for all reflections	0.0379
Residual factor for significantly intense reflections	0.0188
Weighted residual factors for significantly intense reflections	0.0443
Weighted residual factors for all reflections included in the refinement	0.0478
Goodness-of-fit parameter for all reflections included in the refinement	0.91
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1515601.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515601.cif
111878	2014-04-28	cif/ Adding structures of 1515601, 1515602 via cif-deposit CGI script.	1515601.cif