Crystallography Open Database

Information card for entry 1554190

Preview

Coordinates	1554190.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C123.3 Cl8 O8 P4 Ru4 Zn2
Calculated formula	C123.28 Cl8 O8 P4 Ru4 Zn2
SMILES	C[c]12[cH]3[cH]4[c]5([cH]6[cH]1[Ru]123456([O]=C2O[Zn]([O]=C3O[Ru]45678([P](c9ccccc9)(c9ccccc9)c9ccc(cc9)C(=[O][Ru]9%10%11%12%13([P](c%14ccccc%14)(c%14ccccc%14)c%14ccc3cc%14)([c]3([cH]9[cH]%10[c]%11([cH]%12[cH]%133)C(C)C)C)Cl)O[Zn]([O]=C(O[Ru]39%10%11%12([P](c%13ccccc%13)(c%13ccccc%13)c%13ccc2cc%13)([c]2([cH]3[cH]9[c]%10([cH]%11[cH]%122)C(C)C)C)Cl)c2ccc([P]1(c1ccccc1)c1ccccc1)cc2)(Cl)Cl)([c]1([cH]4[cH]5[c]6([cH]7[cH]81)C(C)C)C)Cl)(Cl)Cl)Cl)C(C)C.CCCCC.CCCCC
Title of publication	Homogeneous polymetallic ruthenium(ii)^zinc(ii) complexes: robust catalysts for the efficient hydrogenation of levulinic acid to γ-valerolactone
Authors of publication	Amenuvor, Gershon; Darkwa, James; Makhubela, Banothile C. E.
Journal of publication	Catalysis Science & Technology
Year of publication	2018
Journal volume	8
Journal issue	9
Pages of publication	2370
a	16.387 ± 0.013 Å
b	27.97 ± 0.02 Å
c	26.66 ± 0.02 Å
α	90°
β	101.396 ± 0.015°
γ	90°
Cell volume	11979 ± 16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.02 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	0.1649
Residual factor for significantly intense reflections	0.0811
Weighted residual factors for significantly intense reflections	0.2023
Weighted residual factors for all reflections included in the refinement	0.2562
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
236817 (current)	2019-11-24	cif/ Adding structures of 1554189, 1554190, 1554191 via cif-deposit CGI script.	1554190.cif