Crystallography Open Database

Information card for entry 7041684

Preview

Coordinates	7041684.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H78 Li2 Mg2 O18
Calculated formula	C48 H78 Li2 Mg2 O18
SMILES	[Mg]12345[O]=C(OC(C)(C)C)C=C([O]1[Li]16[O]4(C(C)=CC(=[O]1)OC(C)(C)C)[Mg]147([O]=C(OC(C)(C)C)C=C([O]1[Li]1([O]2C(C)=CC(=[O]3)OC(C)(C)C)[O]57C(C)=CC(=[O]1)OC(C)(C)C)C)[O]6C(C)=CC(=[O]4)OC(C)(C)C)C
Title of publication	Heterometallic molecular precursors for a lithium-iron oxide material: synthesis, solid state structure, solution and gas-phase behaviour, and thermal decomposition.
Authors of publication	Han, Haixiang; Wei, Zheng; Barry, Matthew C.; Filatov, Alexander S.; Dikarev, Evgeny V.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2017
Journal volume	46
Journal issue	17
Pages of publication	5644 - 5649
a	11.556 ± 0.005 Å
b	12.211 ± 0.005 Å
c	12.471 ± 0.005 Å
α	103.66 ± 0.005°
β	106.731 ± 0.005°
γ	111.403 ± 0.005°
Cell volume	1449.6 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0801
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1284
Weighted residual factors for all reflections included in the refinement	0.1439
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
196398 (current)	2017-05-06	cif/ Updating files of 7041683, 7041684, 7041685, 7041686, 7041687 Original log message: Adding full bibliography for 7041683--7041687.cif.	7041684.cif
190505	2017-01-14	cif/ Adding structures of 7041683, 7041684, 7041685, 7041686, 7041687 via cif-deposit CGI script.	7041684.cif