Crystallography Open Database

Information card for entry 7037657

Preview

Coordinates	7037657.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18.4 Br1.6 N2 O8 Zn2
Calculated formula	C22 H12 Br1.6 N2 O8 Zn2
Title of publication	Compositional control of pore geometry in multivariate metal-organic frameworks: an experimental and computational study.
Authors of publication	Cadman, Laura K.; Bristow, Jessica K.; Stubbs, Naomi E.; Tiana, Davide; Mahon, Mary F.; Walsh, Aron; Burrows, Andrew D.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	10
Pages of publication	4316 - 4326
a	9.628 ± 0.0002 Å
b	12.759 ± 0.0002 Å
c	17.572 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2158.61 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	65
Hermann-Mauguin space group symbol	A m m m
Hall space group symbol	-A 2 2
Residual factor for all reflections	0.0697
Residual factor for significantly intense reflections	0.0653
Weighted residual factors for significantly intense reflections	0.184
Weighted residual factors for all reflections included in the refinement	0.1897
Goodness-of-fit parameter for all reflections included in the refinement	1.146
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
177798 (current)	2016-03-05	cif/ Updating files of 7037655, 7037656, 7037657, 7037658, 7037659, 7037660, 7037661, 7037662, 7037663 Original log message: Adding full bibliography for 7037655--7037663.cif.	7037657.cif
171530	2015-12-15	cif/ Adding structures of 7037655, 7037656, 7037657, 7037658, 7037659, 7037660, 7037661, 7037662, 7037663 via cif-deposit CGI script.	7037657.cif