Crystallography Open Database

Information card for entry 4088978

Preview

Coordinates	4088978.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	mn2_020
Chemical name	mn2_020
Formula	C34 H31 Cl2 N6 P Ru
Calculated formula	C34 H31 Cl2 N6 P Ru
SMILES	c1cccc2c3cccc[n]3[Ru]34(=C5Nc6c(cccc6)N5CC[P]4(c4ccccc4)CCN4c5c(cccc5)NC=34)([n]12)Cl.[Cl-]
Title of publication	H2 Production Mediated by CO2 via Initial Reduction to Formate
Authors of publication	Norris, Michael R.; Flowers, Sarah E.; Mathews, Ashley M.; Cossairt, Brandi M.
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	17
Pages of publication	2778
a	25.6189 ± 0.0016 Å
b	11.1698 ± 0.0006 Å
c	26.15 ± 0.0016 Å
α	90°
β	110.045 ± 0.003°
γ	90°
Cell volume	7029.7 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.104
Residual factor for significantly intense reflections	0.0658
Weighted residual factors for significantly intense reflections	0.1329
Weighted residual factors for all reflections included in the refinement	0.1439
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
251896 (current)	2020-05-08	cif/4 Fixing Z values and formulae	4088978.cif
237907	2019-11-24	cif/ Adding structures of 4088978, 4088979, 4088980 via cif-deposit CGI script.	4088978.cif