Crystallography Open Database

Information card for entry 7121126

Preview

Coordinates	7121126.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 Fe8 Ge12 I4 O24
Calculated formula	C24 Fe8 Ge12 I4 O24
SMILES	C(#[O])[Fe]12(C#[O])(C#[O])[Ge]34[Ge]2(I)[Fe]2(C#[O])(C#[O])(C#[O])[Ge]5[Fe]6(C#[O])(C#[O])(C#[O])[Ge]78[I][Ge]8([Fe]3(C#[O])(C#[O])(C#[O])[Ge]6)[Fe]3(C#[O])(C#[O])(C#[O])[Ge]4[Fe]4(C#[O])(C#[O])(C#[O])[Ge]61[I][Ge]26[Fe](C#[O])(C#[O])(C#[O])([Ge]4)[Ge]15[Fe]7(C#[O])(C#[O])(C#[O])[Ge]31I
Title of publication	Ge<sub>12</sub>{Fe(CO)<sub>3</sub>}<sub>8</sub>(μ-I)<sub>4</sub>: a germanium-iron cluster with Ge<sub>4</sub>, Ge<sub>2</sub> and Ge units.
Authors of publication	Wolf, Silke; Klopper, Wim; Feldmann, Claus
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	10
Pages of publication	1217 - 1220
a	11.8483 ± 0.0004 Å
b	18.548 ± 0.0007 Å
c	12.1901 ± 0.0004 Å
α	90°
β	110.483 ± 0.003°
γ	90°
Cell volume	2509.55 ± 0.16 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0943
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.0791
Weighted residual factors for all reflections included in the refinement	0.0936
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
228001 (current)	2019-11-17	cif/ Updating files of 7121126 Original log message: Adding full bibliography for 7121126.cif.	7121126.cif
205054	2018-01-11	cif/ Adding structures of 7121126 via cif-deposit CGI script.	7121126.cif