Crystallography Open Database

Information card for entry 7710986

Preview

Coordinates	7710986.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H63 F12 Fe N6 O P4 Ru
Calculated formula	C61 H63 F12 Fe N6 O P4 Ru
SMILES	[Ru]12([n]3cc(ccc3c3[n]2cc(cc3)C)C)([n]2c(c3[n]1cc(cc3)C)ccc(c2)C)(C#[N][Fe]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[cH]1[cH]3[cH]4[cH]5[cH]21)C#N.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O(CC)CC
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	9.8616 ± 0.0001 Å
b	41.2452 ± 0.0003 Å
c	15.2968 ± 0.0001 Å
α	90°
β	108.013 ± 0.001°
γ	90°
Cell volume	5916.92 ± 0.09 Å³
Cell temperature	99.99 ± 0.1 K
Ambient diffraction temperature	99.99 ± 0.1 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	0.045
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.1097
Weighted residual factors for all reflections included in the refinement	0.1107
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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.	7710986.cif