Crystallography Open Database

Information card for entry 4310002

Preview

Coordinates	4310002.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Ti2(NNMe2)2Cl4(py)2
Formula	C14 H22 Cl4 N6 Ti2
Calculated formula	C14 H22 Cl4 N6 Ti2
SMILES	c1cccc[n]1[Ti]12(N3[N](C)(C)[Ti]423(N1[N]4(C)C)(Cl)Cl)(Cl)([n]1ccccc1)Cl
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	15.2735 ± 0.0004 Å
b	9.9708 ± 0.0003 Å
c	14.6349 ± 0.0004 Å
α	90°
β	90.6119 ± 0.0013°
γ	90°
Cell volume	2228.61 ± 0.11 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0719
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for all reflections	0.0512
Weighted residual factors for significantly intense reflections	0.0484
Weighted residual factors for all reflections included in the refinement	0.0484
Goodness-of-fit parameter for all reflections included in the refinement	0.9954
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
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.	4310002.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310002.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310002.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.	4310002.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).	4310002.cif