Crystallography Open Database

Information card for entry 4109472

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Coordinates	4109472.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H44 N2 O14 Zn3
Calculated formula	C53.94 H43.86 N1.98 O13.98 Zn3
Title of publication	Influence of Connectivity and Porosity on Ligand-Based Luminescence in Zinc Metal-Organic Frameworks
Authors of publication	Christina A. Bauer; Tatiana V. Timofeeva; Thomas B. Settersten; Brian D. Patterson; Vincent H. Liu; Blake A. Simmons; Mark D. Allendorf
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	7136 - 7144
a	16.1661 ± 0.0004 Å
b	16.1661 ± 0.0004 Å
c	16.4796 ± 0.0009 Å
α	90°
β	90°
γ	120°
Cell volume	3729.8 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.032
Residual factor for significantly intense reflections	0.0242
Weighted residual factors for significantly intense reflections	0.0561
Weighted residual factors for all reflections included in the refinement	0.0586
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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