Crystallography Open Database

Information card for entry 4331652

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Coordinates	4331652.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H80 Co2 O31 P8 Ti2
Calculated formula	C34 H80 Co2 O31 P8 Ti2
SMILES	[cH]12[cH]3[cH]4[cH]5[cH]1[Co]162345[P](O[Ti]23(O[P]1(OCC)OCC)(O[P]6(OCC)OCC)O[Ti]145(O[P](=O)(O2)O[P](=O)(O5)O3)O[P]([Co]2356([cH]7[cH]6[cH]5[cH]3[cH]27)([P](O1)(OCC)OCC)[P](O4)(OCC)OCC)(OCC)OCC)(OCC)OCC.O.O.O.O.O
Title of publication	Phosphato, Chromato, and Perrhenato Complexes of Titanium(IV) and Zirconium(IV) Containing Kläui's Tripodal Ligand
Authors of publication	Yi,; Zhang, Qian-Feng; Lam, Tony C. H.; Chan, Eddie Y. Y.; Williams, Ian D.; Leung, Wa-Hung
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	1
Pages of publication	328 - 335
a	17.615 ± 0.004 Å
b	18.853 ± 0.004 Å
c	19.594 ± 0.004 Å
α	90°
β	114.652 ± 0.005°
γ	90°
Cell volume	5914 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1165
Residual factor for significantly intense reflections	0.0613
Weighted residual factors for significantly intense reflections	0.1173
Weighted residual factors for all reflections included in the refinement	0.1373
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
179419 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/16.	4331652.cif
97775	2014-01-29	cif/ Adding structures of 4331652 via cif-deposit CGI script.	4331652.cif