Crystallography Open Database

Information card for entry 1542358

Preview

Coordinates	1542358.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H57 Cl2 F12 Mn N15 O3 P2 Ru2
Calculated formula	C62 H57 Cl2 F12 Mn N15 O3 P2 Ru2
SMILES	[Ru]123(Cl)([n]4ccccc4c4[n]1c(ccc4)c1[n]3cccc1)[n]1ccccc1c1n2[n]2[Mn]3([n]4ccccc4c4n3[n]3[Ru]56(Cl)([n]7ccccc7c7[n]6c(c6[n]5cccc6)ccc7)[n]5c(c3c4)cccc5)[n]3c(c2c1)cccc3.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O(CC)CC.O.O.N#CC
Title of publication	Synthesis, structure, spectroscopy and reactivity of new heterotrinuclear water oxidation catalysts
Authors of publication	Mognon, Lorenzo; Mandal, Sukanta; Castillo, Carmen E.; Fortage, Jérôme; Molton, Florian; Aromí, Guillem; Benet-Buchhlolz, Jordi; Collomb, Marie-Noëlle; Llobet, Antoni
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	5
Pages of publication	3304
a	14.6868 ± 0.0018 Å
b	15.5818 ± 0.0014 Å
c	17.997 ± 0.002 Å
α	69.889 ± 0.003°
β	66.513 ± 0.002°
γ	67.869 ± 0.002°
Cell volume	3406.9 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1549
Residual factor for significantly intense reflections	0.0741
Weighted residual factors for significantly intense reflections	0.1992
Weighted residual factors for all reflections included in the refinement	0.2546
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
182628 (current)	2016-05-06	cif/ Updating files of 1542358, 1542359 Original log message: Adding full bibliography for 1542358--1542359.cif.	1542358.cif
175442	2016-02-03	cif/ Adding structures of 1542358, 1542359 via cif-deposit CGI script.	1542358.cif