Crystallography Open Database

Information card for entry 1547979

Preview

Coordinates	1547979.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H33 Mg3 N7 O13
Calculated formula	C42 H24 Mg3 N6 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	17.0231 ± 0.0011 Å
b	17.0231 ± 0.0011 Å
c	14.947 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	3751.1 ± 0.8 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	0.075
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1235
Weighted residual factors for all reflections included in the refinement	0.132
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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.	1547979.cif
203068	2017-11-10	cif/ Adding structures of 1547979 via cif-deposit CGI script.	1547979.cif