Crystallography Open Database

Information card for entry 4039029

Preview

Coordinates	4039029.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H78 Li O6 Si4 Tb
Calculated formula	C40 H78 Li O6 Si4 Tb
SMILES	[C]12(=[CH]3[CH]4=[C]5([CH]6=[CH]7[CH]8=[CH]1[Tb]19%10%11%12%13%142345678[C]2(=[CH]%14[CH]%13=[CH]%12[CH]%11=[C]%10([CH]9=[CH]12)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C.C[O]1CC[O](C)[Li]231([O](C)CC[O]2C)[O](C)CC[O]3C
Title of publication	Lanthanide(III) Sandwich and Half-Sandwich Complexes with Bulky Cyclooctatetraenyl Ligands: Synthesis, Structures, and Magnetic Properties
Authors of publication	Volker Lorenz; Phil Liebing; Michael Böhme; Axel Buchholz; Winfried Plass; Niklas Geue; Liane Hilfert; Sabine Busse; Felix Engelhardt; Cristian G. Hrib; Frank T. Edelmann
Journal of publication	European Journal of Inorganic Chemistry
Year of publication	2017
Journal volume	2017
Journal issue	41
Pages of publication	4840 - 4849
a	11.495 ± 0.0003 Å
b	12.2906 ± 0.0004 Å
c	18.4734 ± 0.0006 Å
α	99.284 ± 0.002°
β	102.123 ± 0.002°
γ	99.692 ± 0.002°
Cell volume	2462.37 ± 0.13 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0538
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.0869
Weighted residual factors for all reflections included in the refinement	0.091
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
297702 (current)	2025-02-12	cif/ Adding structures of 4039029 via cif-deposit CGI script.	4039029.cif