Crystallography Open Database

Information card for entry 4300815

Preview

Coordinates	4300815.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Nitrilotris(3,5-di-tert-butyl-2-cresolato)](acetylacetonato)titanium(IV)
Formula	C50 H73 N O5 Ti
Calculated formula	C50 H73 N O5 Ti
SMILES	[Ti]1234(Oc5c(C[N]4(Cc4c(O1)c(cc(c4)C(C)(C)C)C(C)(C)C)Cc1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)cc(cc5C(C)(C)C)C(C)(C)C)[O]=C(C)C=C(O3)C
Title of publication	Six-Coordinate Titanium Complexes of a Tripodal Aminetris(phenoxide) Ligand: Synthesis, Structure, and Dynamics
Authors of publication	Fortner, Kevin C.; Bigi, Julian P.; Brown, Seth N.
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Journal issue	8
Pages of publication	2803 - 2814
a	14.4659 ± 0.0007 Å
b	11.9192 ± 0.0006 Å
c	28.9215 ± 0.0015 Å
α	90°
β	103.075 ± 0.001°
γ	90°
Cell volume	4857.4 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.05
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for all reflections	0.1234
Weighted residual factors for significantly intense reflections	0.1167
Goodness-of-fit parameter for all reflections	1.019
Goodness-of-fit parameter for significantly intense reflections	1.04
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
210269 (current)	2018-09-01	cif/4/30/ Updating bibliography in entries 4300284-4300288, 4300814-4300818. Marking entries 4300284-4300288 as duplicates of entries 4300814-4300818.	4300815.cif
179046	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/08.	4300815.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.	4300815.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4300815.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4300815.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.	4300815.cif
1523	2010-09-25	cif/{1,4} Updating unambiguously identified Inorg. Chem. 2005 structures from the recent Web deposition. Corrdinates of the sructures are not changed, only the bibliograpy and crystallographic information has been updated.	4300815.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4300815.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	4300815.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	4300815.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4300815.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	4300815.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	4300815.cif