Crystallography Open Database

Information card for entry 1547968

Preview

Coordinates	1547968.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H36 Mg3 N10 O13
Calculated formula	C42 H18 Mg3 N9 O13
Title of publication	An ultra-tunable platform for molecular engineering of high-performance crystalline porous materials
Authors of publication	Quan-Guo Zhai; Xianhui Bu; Chengyu Mao; Xiang Zhao; Luke Daemen; Yongqiang Cheng; Anibal J. Ramirez-Cuesta; Pingyun Feng
Journal of publication	Nature Communications
Year of publication	2016
Journal volume	7
Pages of publication	13645
a	16.997 ± 0.0004 Å
b	16.997 ± 0.0004 Å
c	14.9864 ± 0.0009 Å
α	90°
β	90°
γ	120°
Cell volume	3749.5 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	194
Hermann-Mauguin space group symbol	P 63/m m c
Hall space group symbol	-P 6c 2c
Residual factor for all reflections	0.0754
Residual factor for significantly intense reflections	0.067
Weighted residual factors for significantly intense reflections	0.2027
Weighted residual factors for all reflections included in the refinement	0.2102
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
288476 (current)	2023-12-21	Removed extra trailing dash ('-') symbols from the '_shelx_hkl_checksum' data item values in entries 1547967-1547969, 1547972-1547979.	1547968.cif
203057	2017-11-10	cif/ Adding structures of 1547968 via cif-deposit CGI script.	1547968.cif