Crystallography Open Database

Information card for entry 7110617

Preview

Coordinates	7110617.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Ca7-Cluster-Dimer
Formula	C54 H116 Ca7 I6.5 O21.5
Calculated formula	C54 H116 Ca7 I6.5 O21.5
Title of publication	Synthesis and crystal structure of Li[{Ca7(μ3-OH)8I6(thf)12}2(μ-I)]·3THF, a unique H-bound dimer of a Ca7-cluster on the way to sol‒gels
Authors of publication	Fromm, Katharina M.
Journal of publication	Chemical Communications
Year of publication	1999
Journal issue	17
Pages of publication	1659
a	21.592 ± 0.003 Å
b	21.592 ± 0.003 Å
c	36.839 ± 0.007 Å
α	90°
β	90°
γ	120°
Cell volume	14874 ± 4 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.1208
Residual factor for significantly intense reflections	0.0668
Weighted residual factors for significantly intense reflections	0.1716
Weighted residual factors for all reflections included in the refinement	0.2057
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7110617.cif
95516	2014-01-28	cif/ Adding structures of 7110617 via cif-deposit CGI script.	7110617.cif