Crystallography Open Database

Information card for entry 7110468

Preview

Coordinates	7110468.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H32 Cl2 N2 P2 Ti
Calculated formula	C19 H32 Cl2 N2 P2 Ti
SMILES	[Ti]12(Cl)(Cl)(N(C(C)(C)C)P3[C]1(C(C)(C)C)=PC23C(C)(C)C)[n]1ccccc1
Title of publication	One- and two-step [2 + 2] cycloaddition reactions of group 4 imides with the phosphaalkyne ButCP. Crystal and molecular structures of [Zr(η5-C5H5)2(PCButNC6H3Me2-2,6)] and [TiCl2(P2C2But2NBut)(py)] (py) = pyridine)
Authors of publication	Cloke, F. Geoffrey N.; Hitchcock, Peter B.; Nixon, John F.; James Wilson, D.; Mountford, Philip
Journal of publication	Chemical Communications
Year of publication	1999
Journal issue	7
Pages of publication	661
a	12.728 ± 0.002 Å
b	12.17 ± 0.001 Å
c	15.596 ± 0.001 Å
α	90°
β	97.5 ± 0.01°
γ	90°
Cell volume	2395.1 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0628
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for all reflections	0.0953
Weighted residual factors for significantly intense reflections	0.0849
Goodness-of-fit parameter for all reflections	1.03
Goodness-of-fit parameter for significantly intense reflections	1.061
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
180218 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/04.	7110468.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.	7110468.cif
95226	2014-01-28	cif/ Adding structures of 7110467, 7110468 via cif-deposit CGI script.	7110468.cif