Crystallography Open Database

Information card for entry 4110860

Preview

Coordinates	4110860.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C213 H177 N13 O9 P8 S12 Ti2
Calculated formula	C212.82 H176.85 N12.995 O9 P7.99 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	24.5457 ± 0.0016 Å
b	24.5457 ± 0.0016 Å
c	112.885 ± 0.01 Å
α	90°
β	90°
γ	120°
Cell volume	58900 ± 8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	167
Hermann-Mauguin space group symbol	R -3 c :H
Hall space group symbol	-R 3 2"c
Residual factor for all reflections	0.1258
Residual factor for significantly intense reflections	0.0886
Weighted residual factors for significantly intense reflections	0.2439
Weighted residual factors for all reflections included in the refinement	0.279
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
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.	4110860.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110860.cif
59712	2012-06-13	cif/ Adding structures of 4110860 via cif-deposit CGI script.	4110860.cif