Crystallography Open Database

Information card for entry 1562054

1562053 << 1562054 >> 1562055

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Coordinates	1562054.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H98 B4 Co2 F8 Fe2 N36 O6
Calculated formula	C78 H98 B4 Co2 F8 Fe2 N36 O6
SMILES	[BH]12n3c(cc(C)[n]3[Fe]3(C#[N][Co]45([N]#C[Fe]67(C#[N][Co]89([N]#C3)([n]3ccn(c3C(=O)c3[n]8ccn3C)C)[n]3ccn(c3C(=O)c3[n]9ccn3C)C)(C#N)[n]3c(cc(C)n3[BH](n3[n]6c(cc3C)C)n3[n]7c(cc3C)C)C)([n]3ccn(c3C(=O)c3[n]4ccn3C)C)[n]3ccn(c3C(=O)c3[n]5ccn3C)C)(C#N)([n]3c(cc(n13)C)C)[n]1n2c(cc1C)C)C.[B](F)(F)(F)[F-].O=CN(C)C.[B](F)(F)(F)[F-].O=CN(C)C
Title of publication	Effect of Ligand Modulation on Metal-to-Metal Electron Transfer in a Series of [Fe2Co2] Molecular Square Complexes
Authors of publication	Kamilya, Sujit; Ghosh, Subrata; Mehta, Sakshi; Mondal, Abhishake
Journal of publication	The Journal of Physical Chemistry A
Year of publication	2021
a	13.1307 ± 0.0006 Å
b	13.1529 ± 0.0006 Å
c	15.5247 ± 0.0007 Å
α	88.755 ± 0.003°
β	70.514 ± 0.003°
γ	82.435 ± 0.003°
Cell volume	2504.9 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1357
Residual factor for significantly intense reflections	0.0908
Weighted residual factors for significantly intense reflections	0.2418
Weighted residual factors for all reflections included in the refinement	0.2806
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
264495 (current)	2021-04-24	cif/ Adding structures of 1562054 via cif-deposit CGI script.	1562054.cif