Crystallography Open Database

Information card for entry 4321131

Preview

Coordinates	4321131.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H71 O19 P3 S Ti4
Calculated formula	C29 H71 O19 P3 S Ti4
SMILES	[Ti]1234([O]5[Ti]67([O](C(C)C)[Ti]58([O]1C(C)C)([O]=P(O[Ti]([O]=S(C)C)([O]=P(O3)(C)O8)(OP(=[O]2)(C)O6)(OC(C)C)OC(C)C)(C)O7)OC(C)C)([O]4C(C)C)OC(C)C)OC(C)C
Title of publication	Syntheses, Characterizations, and Single-Crystal X-ray Structures of Soluble Titanium Alkoxide Phosphonates
Authors of publication	Michael Mehring; Gilles Guerrero; Françoise Dahan; P. Hubert Mutin; André Vioux
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	3325 - 3332
a	19.743 ± 0.003 Å
b	12.6777 ± 0.0011 Å
c	19.896 ± 0.003 Å
α	90°
β	91.019 ± 0.015°
γ	90°
Cell volume	4979.1 ± 1.2 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 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	0.0344
Residual factor for significantly intense reflections	0.0218
Weighted residual factors for significantly intense reflections	0.0451
Weighted residual factors for all reflections included in the refinement	0.0488
Goodness-of-fit parameter for all reflections included in the refinement	0.909
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
179314 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/11.	4321131.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4321131.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321131.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321131.cif
18480	2011-05-01	../uploads/cif-deposit/cod/cif Adding structures of 4321131 via cif-deposit CGI script.	4321131.cif