Crystallography Open Database

Information card for entry 4310028

Preview

Coordinates	4310028.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Ti2((NN(CH2)5)2Cl4(NHMe2)3
Formula	C22 H47 Cl4 N7 Ti2
Calculated formula	C22 H47 Cl4 N7 Ti2
SMILES	[Ti]1(Cl)(Cl)([N]2[Ti]3(Cl)(Cl)([N]4=2CCCCC4)([N]1=[N]13CCCCC1)[NH](C)C)([NH](C)C)[NH](C)C.c1ccccc1
Title of publication	Synthesis, Structures, and DFT Bonding Analysis of New Titanium Hydrazido(2-) Complexes
Authors of publication	Thomas B. Parsons; Nilay Hazari; Andrew R. Cowley; Jennifer C. Green; Philip Mountford
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	8442 - 8458
a	10.5306 ± 0.0002 Å
b	17.0858 ± 0.0003 Å
c	17.911 ± 0.0003 Å
α	90°
β	103.62 ± 0.0007°
γ	90°
Cell volume	3131.98 ± 0.1 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Sample thermal history	The material was crystallised at ambient temperature. A suitable crystal was cooled rapidly to 150K for single-crystal X-ray diffraction analysis.
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	0.07
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for all reflections	0.0577
Weighted residual factors for significantly intense reflections	0.0369
Weighted residual factors for all reflections included in the refinement	0.0369
Goodness-of-fit parameter for all reflections included in the refinement	1.0822
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	4310001
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4310028.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310028.cif
112050	2014-04-29	cod/ (saulius@koala.ibt.lt) Marking 392 files as duplicates of the COD entries (with smaller COD IDs) that had identical title, cell constants and coordinates: mysql -u cod_reader cod -e ' select d1.file, d2.file from data as d1 join data as d2 on ( d1.title = d2.title or d1.title = substr(d2.title,1,length(d2.title)-1) or d2.title = substr(d1.title,1,length(d1.title)-1)) and d1.file < d2.file and d1.a = d2.a and d1.b = d2.b and d1.c = d2.c and d1.vol = d2.vol and (d1.calcformula = d2.calcformula or d1.calcformula is null or d2.calcformula is null) and d1.duplicateof is null and d2.duplicateof is null and d1.optimal is null and d2.optimal is null order by d1.file, d2.file' -NB \ \| xargs -i bash -c ' F1=$(echo {} \| awk "{print \$1}" \| codid2file); F2=$(echo {} \| awk "{print \$2}"\| codid2file); true echo === {} ===; if diff -q <(cif2ref $F1) <(cif2ref $F2) >& /dev/null; then CODID=$(echo {} \| awk "{print \$1}"); echo $CODID is the main entry for $F2; echo "_cod_duplicate_entry $CODID" >> $F2; fi' The localhost `cod` database's table `data` was loaded with the last night's COD `data` dump.	4310028.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310028.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.	4310028.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4310028.cif