Crystallography Open Database

Information card for entry 1512925

Preview

Coordinates	1512925.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H24 Br2 Ca O6
Calculated formula	C6 H24 Br2 Ca O6
SMILES	[Br-].[Ca]([OH]C)([OH]C)([OH]C)([OH]C)([OH]C)[OH]C.[Br-]
Title of publication	Structural characterization of methanol substituted lanthanum halides
Authors of publication	Timothy J. Boyle; Leigh Anna M. Ottley; Todd M. Alam; Mark A. Rodriguez; Pin Yang; Sarah K. Mcintyre
Journal of publication	Polyhedron
Year of publication	2010
Journal volume	29
Journal issue	7
Pages of publication	1784 - 1795
a	8.386 ± 0.0012 Å
b	8.386 ± 0.0012 Å
c	6.8655 ± 0.0019 Å
α	90°
β	90°
γ	120°
Cell volume	418.13 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	147
Hermann-Mauguin space group symbol	P -3
Hall space group symbol	-P 3
Residual factor for all reflections	0.0426
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.1027
Weighted residual factors for all reflections included in the refinement	0.1038
Goodness-of-fit parameter for all reflections included in the refinement	1.298
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
176729 (current)	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.	1512925.cif
91068	2013-12-06	cif/ Adding structures of 1512924, 1512925, 1512926, 1512927, 1512928, 1512929, 1512930, 1512931, 1512932 via cif-deposit CGI script.	1512925.cif