Crystallography Open Database

Information card for entry 7112043

7112042 << 7112043 >> 7112044

Preview

Coordinates	7112043.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Complex 2_py_2
Formula	C67 H107 N3 O2 Si4 Ti2
Calculated formula	C67 H107 N3 O2 Si4 Ti2
Title of publication	Reductive deoxygenation of CO2 by a bimetallic titanium bis(pentalene) complex
Authors of publication	Alexander F. R. Kilpatrick; F. Geoffrey N. Cloke
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	2769
a	13.7134 ± 0.0006 Å
b	16.0497 ± 0.0006 Å
c	18.5403 ± 0.0006 Å
α	85.689 ± 0.003°
β	86.517 ± 0.003°
γ	66.63 ± 0.004°
Cell volume	3733.1 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0652
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.1561
Weighted residual factors for all reflections included in the refinement	0.1622
Goodness-of-fit parameter for all reflections included in the refinement	0.999
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180234 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/20.	7112043.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7112043.cif
103491	2014-03-05	cif/ Adding structures of 7112043, 7112044 via cif-deposit CGI script.	7112043.cif