Crystallography Open Database

Information card for entry 7112838

Preview

Coordinates	7112838.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H95 Cl Co O24 Ti7
Calculated formula	C38 H95 Cl Co O24 Ti7
SMILES	[Co]12(Cl)[O]([Ti]345([O](CC)[Ti]67([O](CC)[Ti]89([O](CC)[Ti]%10%11([O](CC)[Ti]%12%13([O](CC)[Ti]%14(O[Ti]([O]56)([O]78%10)([O]3%12%14)([O]%11%13)[O]9CC)([O]4CC)(OCC)[O]1CC)(OCC)[O]2CC)(OCC)OCC)(OCC)OCC)(OCC)OCC)OCC)CC
Title of publication	Heterometallic cobalt(II)-titanium(IV) oxo cages; key building blocks for hybrid materials.
Authors of publication	Eslava, Salvador; Hengesbach, Frank; McPartlin, Mary; Wright, Dominic S.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	26
Pages of publication	4701 - 4703
a	12.0624 ± 0.0001 Å
b	13.6868 ± 0.0001 Å
c	20.1758 ± 0.0003 Å
α	77.1 ± 0.001°
β	87.298 ± 0.001°
γ	72.081 ± 0.001°
Cell volume	3088.54 ± 0.06 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.114
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.1169
Weighted residual factors for all reflections included in the refinement	0.1385
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
180242 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/28.	7112838.cif
112116	2014-04-29	cif/ Adding structures of 7112838, 7112839 via cif-deposit CGI script.	7112838.cif