Crystallography Open Database

Information card for entry 4110859

Preview

Coordinates	4110859.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C165 H149 Li N12 O10 P6 S12 Ti2
Calculated formula	C165 H147 Li N12 O10 P6 S12 Ti2
Title of publication	Metallosupramolecular Chemistry with Bis(benzene-o-dithiolato) Ligands
Authors of publication	Thorsten Kreickmann; Christian Diedrich; Tania Pape; Han Vinh Huynh; Stefan Grimme; F. Ekkehardt Hahn
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	11808 - 11819
a	17.8522 ± 0.0004 Å
b	23.0986 ± 0.0005 Å
c	37.9215 ± 0.0009 Å
α	90°
β	99.417 ± 0.002°
γ	90°
Cell volume	15426.6 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
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	0.0786
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.133
Weighted residual factors for all reflections included in the refinement	0.1427
Goodness-of-fit parameter for all reflections included in the refinement	0.938
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178879 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/08.	4110859.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110859.cif
59711	2012-06-13	cif/ Adding structures of 4110859 via cif-deposit CGI script.	4110859.cif