Crystallography Open Database

Information card for entry 2311811

Preview

Coordinates	2311811.cif
Original IUCr paper	HTML

Structure parameters

Common name	calcium iodide heptahydrate
Chemical name	Calccium iodide heptahydrate
Formula	Ca2 H28 I4 O14
Calculated formula	Ca2 H28 I4 O14
SMILES	[I-].[I-].[I-].[I-].[Ca]1([OH2][Ca]([OH2]1)([OH2])([OH2])([OH2])([OH2])([OH2])[OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2]
Title of publication	Crystal structures of hydrates of simple inorganic salts. II. Water-rich calcium bromide and iodide hydrates: CaBr2 · 9H2O, CaI2 · 8H2O, CaI2 · 7H2O and CaI2 · 6.5H2O.
Authors of publication	Hennings, Erik; Schmidt, Horst; Voigt, Wolfgang
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2014
Journal volume	70
Journal issue	Pt 9
Pages of publication	876 - 881
a	9.841 ± 0.002 Å
b	16.53 ± 0.005 Å
c	14.639 ± 0.005 Å
α	90°
β	92.17 ± 0.02°
γ	90°
Cell volume	2379.6 ± 1.2 Å³
Cell temperature	200 ± 1 K
Ambient diffraction temperature	200 ± 1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0327
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.0739
Weighted residual factors for all reflections included in the refinement	0.0753
Goodness-of-fit parameter for all reflections included in the refinement	1.155
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
280060 (current)	2022-12-29	cif/2: Fixing Z values and formulae	2311811.cif
246125	2019-12-26	cif/ Adding structures of 2311809, 2311810, 2311811, 2311812 via cif-deposit CGI script.	2311811.cif