Crystallography Open Database

Information card for entry 7708340

Preview

Coordinates	7708340.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H135 Co Ge10 K3 N15 O18
Calculated formula	C54 H135 Co Ge10 K3 N15 O18
SMILES	[Ge]123[Ge]45[Ge]67[Ge]89[Ge]%101[Ge]1%11[Ge]%122[Ge]24[Ge]46[Ge]81[Co]3579%10%11%1224.[K]1234567[N]%11%12CC[O]2CC[O]3CC[N]1(CC[O]4CC[O]5CC%11)CC[O]7CC[O]6CC%12.[K]1234567[N]89CC[O]2CC[O]3CC[N]1(CC[O]4CC[O]5CC8)CC[O]7CC[O]6CC9.[K]1234567[N]89CC[O]2CC[O]3CC[N]1(CC[O]4CC[O]5CC8)CC[O]7CC[O]6CC9.N.N.N.N.N.N.N.N.N
Title of publication	Filled Trivacant Icosahedra as Building Fragments in 17-atomic Endohedral Germanides [TM2@Ge17]n- (TM = Co, Ni)
Authors of publication	Wallach, Chistoph; Selic, Yasmin; Witzel, Benedikt; Klein, Wilhelm; Fässler, Thomas F
Journal of publication	Dalton Transactions
Year of publication	2021
a	12.4142 ± 0.0014 Å
b	16.1395 ± 0.0017 Å
c	25.212 ± 0.003 Å
α	72.851 ± 0.009°
β	89.887 ± 0.009°
γ	70.505 ± 0.009°
Cell volume	4524 ± 1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1618
Residual factor for significantly intense reflections	0.0757
Weighted residual factors for significantly intense reflections	0.1682
Weighted residual factors for all reflections included in the refinement	0.211
Goodness-of-fit parameter for all reflections included in the refinement	0.902
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
269200 (current)	2021-09-18	cif/ Adding structures of 7708339, 7708340, 7708341 via cif-deposit CGI script.	7708340.cif