Crystallography Open Database

Information card for entry 4319969

4319968 << 4319969 >> 4319970

Preview

Coordinates	4319969.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H40 Cl Li N2 O S Ti
Calculated formula	C32 H40 Cl Li N2 O S Ti
SMILES	[Ti]12345(S[Li]6([Cl]1)[n]1ccccc1c1[n]6cccc1)(Oc1c(cccc1C(C)C)C(C)C)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C
Title of publication	Synthesis and Characterization of Cyclopentadienyl Titanium(Aryloxide)Sulfide Complexes
Authors of publication	Eva Witt; Douglas W. Stephan
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	3824 - 3826
a	9.589 ± 0.004 Å
b	16.99 ± 0.006 Å
c	19.844 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	3233 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1509
Residual factor for significantly intense reflections	0.0645
Weighted residual factors for all reflections	0.1731
Weighted residual factors for significantly intense reflections	0.134
Goodness-of-fit parameter for all reflections	0.81
Goodness-of-fit parameter for significantly intense reflections	0.905
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
179279 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/99.	4319969.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.	4319969.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319969.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319969.cif
16774	2011-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4319969 via cif-deposit CGI script.	4319969.cif