Crystallography Open Database

Information card for entry 7006191

Preview

Coordinates	7006191.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H113 N3 O20 Ti W5
Calculated formula	C54 H112 N3 O20 Ti W5
Title of publication	Non-aqueous synthetic methodology for TiW(5) polyoxometalates: protonolysis of [(MeO)TiW(5)O(18)](3-) with alcohols, water and phenols.
Authors of publication	Errington, R. John; Petkar, Sagar S.; Middleton, Paul S.; McFarlane, William; Clegg, William; Coxall, Robert A.; Harrington, Ross W.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2007
Journal issue	44
Pages of publication	5211 - 5222
a	36.548 ± 0.003 Å
b	15.3847 ± 0.0014 Å
c	24.951 ± 0.002 Å
α	90°
β	91.196 ± 0.002°
γ	90°
Cell volume	14026 ± 2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.0841
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.1499
Weighted residual factors for all reflections included in the refinement	0.1648
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.6882 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179765 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/61.	7006191.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7006191.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7006191.cif
1186	2010-06-03	Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing.	7006191.cif