Crystallography Open Database

Information card for entry 7003860

Preview

Coordinates	7003860.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C110 H138 N12 O9 S12 Ti2
Calculated formula	C110 H134 N12 O9 S12 Ti2
Title of publication	Self-assembly reactions with a bis(benzene-o-dithiolato) ligand
Authors of publication	Hahn, F. Ekkehardt; Birkmann, Birgit; Pape, Tania
Journal of publication	Dalton Transactions
Year of publication	2008
Journal issue	16
Pages of publication	2100 - 2102
a	18.4943 ± 0.0009 Å
b	37.4265 ± 0.0017 Å
c	16.5461 ± 0.0009 Å
α	90°
β	93.488 ± 0.003°
γ	90°
Cell volume	11431.6 ± 1 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
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	0.225
Residual factor for significantly intense reflections	0.1136
Weighted residual factors for significantly intense reflections	0.2964
Weighted residual factors for all reflections included in the refinement	0.3764
Goodness-of-fit parameter for all reflections included in the refinement	0.909
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179742 (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 7/00/38.	7003860.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7003860.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7003860.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7003860.cif