Crystallography Open Database

Information card for entry 4135584

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Coordinates	4135584.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H24 Br2 O6 Zn
Calculated formula	C12 H24 Br2 O6 Zn0.9999
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	11.5448 ± 0.0016 Å
b	11.5448 ± 0.0016 Å
c	11.934 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	1377.5 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	146
Hermann-Mauguin space group symbol	R 3 :H
Hall space group symbol	R 3
Residual factor for all reflections	0.0574
Residual factor for significantly intense reflections	0.0308
Weighted residual factors for significantly intense reflections	0.0468
Weighted residual factors for all reflections included in the refinement	0.0527
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
261458 (current)	2021-02-04	cif/ Adding structures of 4135584 via cif-deposit CGI script.	4135584.cif