Crystallography Open Database

Information card for entry 4348655

Preview

Coordinates	4348655.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	LFeFe(ClLi)(THF)3
Formula	C53 H88 Cl Fe2 Li N4 O3.5 P3
Calculated formula	C53 H88 Cl Fe2 Li N4 O3.5 P3
SMILES	[Fe]1234[Fe]56([Cl][Li]([O]7CCCC7)([O]7CCCC7)[O]7CCCC7)[P](C(C)C)(C(C)C)CN4c4ccccc4[N]1(c1c(N2C[P]5(C(C)C)C(C)C)cccc1)c1c(N3C[P]6(C(C)C)C(C)C)cccc1.O1CCCC1
Title of publication	Redox Pairs of Diiron and Iron-Cobalt Complexes with High-Spin Ground States.
Authors of publication	Miller, Deanna L.; Siedschlag, Randall B.; Clouston, Laura J.; Young, Jr, Victor G; Chen, Yu-Sheng; Bill, Eckhard; Gagliardi, Laura; Lu, Connie C.
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	19
Pages of publication	9725 - 9735
a	15.339 ± 0.0016 Å
b	22.659 ± 0.002 Å
c	17.0592 ± 0.0018 Å
α	90°
β	91.217 ± 0.002°
γ	90°
Cell volume	5927.9 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.182
Residual factor for significantly intense reflections	0.0751
Weighted residual factors for significantly intense reflections	0.1267
Weighted residual factors for all reflections included in the refinement	0.157
Goodness-of-fit parameter for all reflections included in the refinement	0.87
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
254024 (current)	2020-07-06	cif/4 Fixing Z values and formulae	4348655.cif
233228	2019-11-23	cif/ Adding structures of 4348650, 4348651, 4348652, 4348653, 4348654, 4348655 via cif-deposit CGI script.	4348655.cif