Crystallography Open Database

Information card for entry 7034041

Preview

Coordinates	7034041.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H36 F6 N7 O4 P Ru
Calculated formula	C35 H36 F6 N7 O4 P Ru
SMILES	[Ru]123(OC(=O)OC)([n]4c(N5C=2N(C=C5)C(C)(C)C)cccc4N2C=3N(C=C2)C(C)(C)C)[n]2c(cccc2)c2[n]1cccc2.[P](F)(F)(F)(F)(F)[F-].O(CC)CC
Title of publication	Fixation of atmospheric carbon dioxide by ruthenium complexes bearing an NHC-based pincer ligand: formation of a methylcarbonato complex and its methylation.
Authors of publication	Arikawa, Yasuhiro; Nakamura, Takuo; Ogushi, Shinji; Eguchi, Kazushige; Umakoshi, Keisuke
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	12
Pages of publication	5303 - 5305
a	14.47 ± 0.003 Å
b	16.057 ± 0.003 Å
c	16.622 ± 0.003 Å
α	90°
β	97.887 ± 0.003°
γ	90°
Cell volume	3825.5 ± 1.3 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0797
Weighted residual factors for all reflections included in the refinement	0.2162
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180046 (current)	2016-03-25	cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/40.	7034041.cif
135018	2015-04-06	cif/ Updating files of 7034038, 7034039, 7034040, 7034041, 7034042 Original log message: Adding full bibliography for 7034038--7034042.cif.	7034041.cif
131817	2015-02-13	cif/ Adding structures of 7034038, 7034039, 7034040, 7034041, 7034042 via cif-deposit CGI script.	7034041.cif