Crystallography Open Database

Information card for entry 7027423

Preview

Coordinates	7027423.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H77 O19 P3 S Ti4
Calculated formula	C44 H77 O19 P3 S Ti4
SMILES	[Ti]1234([O](C(C)C)[Ti]567([O](C(C)C)[Ti]8([O]47)([O]1C(C)C)([O]=P(O[Ti]([O]=S(C)C)([O]=P(O3)(c1ccccc1)O8)([O]=P(O2)(c1ccccc1)O5)(OC(C)C)OC(C)C)(c1ccccc1)O6)OC(C)C)OC(C)C)OC(C)C
Title of publication	Syntheses and single-crystal structures of novel soluble phosphonato- and phosphinato-bridged titanium oxo alkoxides
Authors of publication	Guerrero, Gilles; Mehring, Michael; Mutin, P. Hubert; Dahan, Françoise; Vioux, André
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	10
Pages of publication	1537
a	11.6668 ± 0.0013 Å
b	13.9198 ± 0.0012 Å
c	35.885 ± 0.003 Å
α	90°
β	90.533 ± 0.015°
γ	90°
Cell volume	5827.5 ± 1 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0365
Residual factor for significantly intense reflections	0.0249
Weighted residual factors for significantly intense reflections	0.0526
Weighted residual factors for all reflections included in the refinement	0.0549
Goodness-of-fit parameter for all reflections included in the refinement	0.892
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
179980 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/74.	7027423.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.	7027423.cif
95361	2014-01-28	cif/ Adding structures of 7027423, 7027424 via cif-deposit CGI script.	7027423.cif