Crystallography Open Database

Information card for entry 7006528

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Coordinates	7006528.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Formula	C24 H46 N6 Ti
Calculated formula	C24 H46 N6 Ti
SMILES	[Ti](N=C1N(C=CN1C(C)(C)C)C(C)(C)C)(N=C1N(C=CN1C(C)(C)C)C(C)(C)C)(C)C
Title of publication	Imidazolin-2-iminato titanium complexes: synthesis, structure and use in ethylene polymerization catalysis.
Authors of publication	Tamm, Matthias; Randoll, Sören; Herdtweck, Eberhardt; Kleigrewe, Nina; Kehr, Gerald; Erker, Gerhard; Rieger, Bernhard
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2006
Journal issue	3
Pages of publication	459 - 467
a	18.4995 ± 0.0001 Å
b	16.2737 ± 0.0001 Å
c	18.6379 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	5611.04 ± 0.05 Å³
Cell temperature	173 ± 1 K
Ambient diffraction temperature	173 ± 1 K
Number of distinct elements	4
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	0.0432
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.094
Weighted residual factors for all reflections included in the refinement	0.0984
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
202017 (current)	2017-10-14	cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	7006528.cif
179769	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 7/00/65.	7006528.cif
132410	2015-02-25	cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ \| perl -ne 'print $1."\n" if /\b(\d{7})\s$/' \ \| codid2file \ \| xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s? ( \n ; \s? \n ; \| '\'' \s '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse'	7006528.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7006528.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7006528.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7006528.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7006528.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7006528.cif