Crystallography Open Database

Information card for entry 7006192

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Coordinates	7006192.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	17.9753 ± 0.0009 Å
b	15.5694 ± 0.0006 Å
c	25.0259 ± 0.0011 Å
α	90°
β	90.403 ± 0.002°
γ	90°
Cell volume	7003.7 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0513
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.123
Weighted residual factors for all reflections included in the refinement	0.1274
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.6934 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.	7006192.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7006192.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7006192.cif
1186	2010-06-03	Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing.	7006192.cif