Crystallography Open Database

Information card for entry 7229195

Preview

Coordinates	7229195.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H50 N8 O12 Zn2
Calculated formula	C37 H22 N4 O8 Zn2
Title of publication	The impact of N,N′-ditopic ligand length and geometry on the structures of zinc-based mixed-linker metal‒organic frameworks
Authors of publication	Burrows, Andrew D.; Chan, Siobhan; Gee, William J.; Mahon, Mary F.; Richardson, Christopher; Sebestyen, Viorica M.; Turski, Domenyk; Warren, Mark R.
Journal of publication	CrystEngComm
Year of publication	2017
a	21.757 ± 0.0004 Å
b	21.757 ± 0.0004 Å
c	34.6535 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	16403.8 ± 0.7 Å³
Cell temperature	200 ± 0.1 K
Ambient diffraction temperature	200 ± 0.1 K
Number of distinct elements	5
Space group number	139
Hermann-Mauguin space group symbol	I 4/m m m
Hall space group symbol	-I 4 2
Residual factor for all reflections	0.1381
Residual factor for significantly intense reflections	0.1169
Weighted residual factors for significantly intense reflections	0.3989
Weighted residual factors for all reflections included in the refinement	0.4342
Goodness-of-fit parameter for all reflections included in the refinement	1.704
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
201008 (current)	2017-09-19	cif/ Adding structures of 7229193, 7229194, 7229195, 7229196, 7229197, 7229198, 7229199 via cif-deposit CGI script.	7229195.cif