Crystallography Open Database

Information card for entry 7010166

Preview

Coordinates	7010166.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[{ZrCl2(thf)(C6H4(NSiMe2vinyl)2)}2]
Formula	C36 H60 Cl4 N4 O2 Si4 Zr2
Calculated formula	C36 H60 Cl4 N4 O2 Si4 Zr2
SMILES	c12c(cccc1)N([Zr]1(N2[Si](C=C)(C)C)([O]2CCCC2)(Cl)[Cl][Zr]2(N(c3c(cccc3)N2[Si](C=C)(C)C)[Si](C=C)(C)C)([O]2CCCC2)(Cl)[Cl]1)[Si](C=C)(C)C
Title of publication	Synthesis, structures and catalytic properties of chelating N,N '-bis(silylated) 1,2-benzenediamidozirconium(IV) chlorides [and a titanium(IV) analogue] and dimethylamides †
Authors of publication	Danièle, Stephane; Hitchcock, Peter B.; Lappert, Michael F.; Merle, Philippe G.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2001
Journal issue	1
Pages of publication	13
a	9.836 ± 0.004 Å
b	13.669 ± 0.004 Å
c	18.534 ± 0.007 Å
α	90°
β	93.9 ± 0.03°
γ	90°
Cell volume	2486.1 ± 1.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.0946
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for all reflections	0.1071
Weighted residual factors for significantly intense reflections	0.0895
Goodness-of-fit parameter for all reflections	1.02
Goodness-of-fit parameter for significantly intense reflections	1.084
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
179805 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/01.	7010166.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.	7010166.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7010166.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7010166.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7010166.cif