Crystallography Open Database

Information card for entry 7229198

Preview

Coordinates	7229198.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C112 H92 N20 O20 Zn4
Calculated formula	C100 H64 N16 O16 Zn4
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	18.532 ± 0.002 Å
b	20.3541 ± 0.0015 Å
c	20.561 ± 0.002 Å
α	116.099 ± 0.008°
β	112.218 ± 0.01°
γ	97.506 ± 0.007°
Cell volume	6022.3 ± 1.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2341
Residual factor for significantly intense reflections	0.1463
Weighted residual factors for significantly intense reflections	0.3576
Weighted residual factors for all reflections included in the refinement	0.4158
Goodness-of-fit parameter for all reflections included in the refinement	0.978
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	7229198.cif