Crystallography Open Database

Information card for entry 7711785

Preview

Coordinates	7711785.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H62 Fe I N7 P2 Ru S2
Calculated formula	C50 H62 Fe I N7 P2 Ru S2
SMILES	[Ru]12345([P](c6ccccc6)(c6ccccc6)CC[P]1(c1ccccc1)c1ccccc1)(C#[N][Fe]167[NH]=C(SCCC)N=[N]1C(=CC(=[N]7N=C(SCCC)N6)C)C)[c]1([c]2(C)[c]5([c]3([c]41C)C)C)C.[I-]
Title of publication	Influence of the electronic effect of an ancillary ligand on MMCT and LMCT in localized cyanide-bridged complexes containing non-innocent ligands.
Authors of publication	He, Yong; Huang, Ying-Ying; Fu, Jin-Hui; Liu, Yang; Wu, Xin-Tao; Sheng, Tian-Lu
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2022
a	15.8862 ± 0.0004 Å
b	15.2435 ± 0.0004 Å
c	22.9894 ± 0.0005 Å
α	90°
β	108.041 ± 0.003°
γ	90°
Cell volume	5293.4 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0341
Residual factor for significantly intense reflections	0.0294
Weighted residual factors for significantly intense reflections	0.0745
Weighted residual factors for all reflections included in the refinement	0.077
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation probe	x-ray
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
279335 (current)	2022-11-17	cif/ Adding structures of 7711780, 7711781, 7711782, 7711783, 7711784, 7711785, 7711786, 7711787, 7711788, 7711789, 7711790, 7711791, 7711792, 7711793, 7711794 via cif-deposit CGI script.	7711785.cif