Crystallography Open Database

Information card for entry 7007956

Preview

Coordinates	7007956.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Complex 6b
Formula	C34 H46 Cl3 N O2 Zr
Calculated formula	C34 H46 Cl3 N O2 Zr
SMILES	[Zr]1(Cl)(Cl)(Cl)(Oc2c(cccc2C(C)(C)C)C=[N]1c1c(C(C)C)cccc1C(C)C)[O]1CCCC1.c1(C)ccccc1
Title of publication	The synthesis, structure and ethene polymerisation catalysis of mono(salicylaldiminato) titanium and zirconium complexes.
Authors of publication	Pennington, Dale A.; Clegg, William; Coles, Simon J.; Harrington, Ross W.; Hursthouse, Michael B.; Hughes, David L.; Light, Mark E.; Schormann, Mark; Bochmann, Manfred; Lancaster, Simon J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2005
Journal issue	3
Pages of publication	561 - 571
a	15.2 ± 0.003 Å
b	16.336 ± 0.003 Å
c	27.71 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	6881 ± 2 Å³
Cell temperature	140 ± 1 K
Ambient diffraction temperature	140 ± 1 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0416
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.0787
Weighted residual factors for all reflections included in the refinement	0.082
Goodness-of-fit parameter for all reflections included in the refinement	0.994
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
179783 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/79.	7007956.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	7007956.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7007956.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7007956.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7007956.cif