Crystallography Open Database

Information card for entry 1547669

Preview

Coordinates	1547669.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H43.73 B1.77 Cl4 F7.08 Fe2 N8 Ni2 O4.36 S4
Calculated formula	C22 H43.7284 B1.77 Cl4 F7.08 Fe2 N8 Ni2 O4.3642 S4
SMILES	[Ni]123[S]4[Fe]5([S]6[Ni]78[S]([Fe]([S]1CC[N]12CCC[N]3(CCC1)CC4)([OH2]5)(N=O)N=O)CC[N]17CCC[N]8(CCC1)CC6)(N=O)N=O.ClCCl.ClCCl.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O
Title of publication	A Matrix of Heterobimetallic Complexes for Interrogation of Hydrogen Evolution Reaction Electrocatalysts
Authors of publication	Ghosh, Pokhraj; Ding, Shengda; Chupik, Rachel B.; Quiroz, Manuel; Hsieh, Chung-Hung; Bhuvanesh, Nattamai; Hall, Michael B.; Darensbourg, Marcetta Y.
Journal of publication	Chem. Sci.
Year of publication	2017
a	11.6249 ± 0.0009 Å
b	14.1066 ± 0.0011 Å
c	14.2931 ± 0.0011 Å
α	99.86 ± 0.002°
β	104.52 ± 0.003°
γ	105.715 ± 0.002°
Cell volume	2111.1 ± 0.3 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	10
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0651
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.1102
Weighted residual factors for all reflections included in the refinement	0.1255
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
201960 (current)	2017-10-13	cif/ Adding structures of 1547669, 1547670, 1547671 via cif-deposit CGI script.	1547669.cif