Crystallography Open Database

Information card for entry 7710987

Preview

Coordinates	7710987.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H85 F24 Fe2 N7 P8 Ru
Calculated formula	C90 H85 F24 Fe2 N7 P8 Ru
SMILES	[Ru]12([n]3cc(ccc3c3[n]1cc(C)cc3)C)(C#[N][Fe]13456([P](c7ccccc7)(CC[P]1(c1ccccc1)c1ccccc1)c1ccccc1)[cH]1[cH]4[cH]3[cH]6[cH]51)([n]1cc(ccc1c1[n]2cc(C)cc1)C)C#[N][Fe]12345([P](c6ccccc6)(CC[P]1(c1ccccc1)c1ccccc1)c1ccccc1)[cH]1[cH]3[cH]2[cH]5[cH]41.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].C(#N)C
Title of publication	The investigation on electron transfer properties between metal centers in binuclear and trinuclear cyanido-bridged mixed valence complexes with cis/trans-configuration
Authors of publication	xu, qingdou; Chen, Zeng; Su, Shaodong; He, Yong; Liu, Yang; Hu, Shengmin; Wu, Xintao; Sheng, Tianlu
Journal of publication	Dalton Transactions
Year of publication	2022
a	28.1279 ± 0.0006 Å
b	19.5282 ± 0.0004 Å
c	36.8338 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	20232.3 ± 0.7 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0964
Residual factor for significantly intense reflections	0.0622
Weighted residual factors for significantly intense reflections	0.1531
Weighted residual factors for all reflections included in the refinement	0.1715
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.3405 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
277265 (current)	2022-08-17	cif/ Adding structures of 7710985, 7710986, 7710987, 7710988, 7710989, 7710990 via cif-deposit CGI script.	7710987.cif