Crystallography Open Database

Information card for entry 7711781

Preview

Coordinates	7711781.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H58 Fe I N7 P2 Ru S2
Calculated formula	C48 H58 Fe I N7 P2 Ru S2
SMILES	[Ru]12345([P](c6ccccc6)(c6ccccc6)CC[P]1(c1ccccc1)c1ccccc1)(C#[N][Fe]167[N](=NC(SCC)=[NH]6)C(=CC(=[N]1N=C(SCC)N7)C)C)[c]1([c]5([c]3([c]4([c]21C)C)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	15.5201 ± 0.0005 Å
b	15.2285 ± 0.0004 Å
c	22.4356 ± 0.0008 Å
α	90°
β	106.738 ± 0.004°
γ	90°
Cell volume	5077.9 ± 0.3 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	0.0479
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.0847
Weighted residual factors for all reflections included in the refinement	0.0896
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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.	7711781.cif