Crystallography Open Database

Information card for entry 4331656

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Coordinates	4331656.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H45 Co O23 P3 Re3 Zr
Calculated formula	C21 H45 Co O23 P3 Re3 Zr
SMILES	[Zr]12(O[P]([Co]3456([P](OCC)(OCC)O1)([P](OCC)(OCC)O2)[cH]1[cH]3[cH]4[cH]5[cH]61)(OCC)OCC)([OH2])(O[Re](=O)(=O)=O)(O[Re](=O)(=O)=O)O[Re](=O)(=O)=O.O1CCCC1
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	18.456 ± 0.002 Å
b	26.907 ± 0.003 Å
c	15.971 ± 0.002 Å
α	90°
β	93.818 ± 0.002°
γ	90°
Cell volume	7913.5 ± 1.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.1028
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.0881
Weighted residual factors for all reflections included in the refinement	0.0985
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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.	4331656.cif
97779	2014-01-29	cif/ Adding structures of 4331656 via cif-deposit CGI script.	4331656.cif