Crystallography Open Database

Information card for entry 1547976

Preview

Coordinates	1547976.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H31 Mg2 N6 O13 V
Calculated formula	C57 H30 Mg2.0001 N6 O13 V0.9999
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	16.7913 ± 0.0002 Å
b	16.7913 ± 0.0002 Å
c	20.6558 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	5043.61 ± 0.15 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
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	0.1207
Residual factor for significantly intense reflections	0.0807
Weighted residual factors for significantly intense reflections	0.226
Weighted residual factors for all reflections included in the refinement	0.2473
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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.	1547976.cif
203065	2017-11-10	cif/ Adding structures of 1547976 via cif-deposit CGI script.	1547976.cif