Crystallography Open Database

Information card for entry 4135588

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Coordinates	4135588.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H24 I4 Mn2 O6
Calculated formula	C12 H24 I4 Mn2 O6
SMILES	[I]([Mn]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)[Mn](I)(I)I
Title of publication	18-Crown-6 Coordinated Metal Halides with Bright Luminescence and Nonlinear Optical Effects.
Authors of publication	Merzlyakova, Elena; Wolf, Silke; Lebedkin, Sergei; Bayarjargal, Lkhamsuren; Neumeier, B. Lilli; Bartenbach, Daniel; Holzer, Christof; Klopper, Wim; Winkler, Bjoern; Kappes, Manfred; Feldmann, Claus
Journal of publication	Journal of the American Chemical Society
Year of publication	2021
Journal volume	143
Journal issue	2
Pages of publication	798 - 804
a	11.489 ± 0.002 Å
b	13.075 ± 0.003 Å
c	16.437 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2469.1 ± 0.8 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0823
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for significantly intense reflections	0.0614
Weighted residual factors for all reflections included in the refinement	0.067
Goodness-of-fit parameter for all reflections included in the refinement	0.686
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
261462 (current)	2021-02-04	cif/ Adding structures of 4135588 via cif-deposit CGI script.	4135588.cif