Crystallography Open Database

Information card for entry 4510451

Preview

Coordinates	4510451.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53.5 H57.5 N8.5 O14.5 Zn2
Calculated formula	C40 H26 N4 O10 Zn2
Title of publication	Selective CO2Capture in Metal‒Organic Frameworks with Azine-Functionalized Pores Generated by Mechanosynthesis
Authors of publication	Masoomi, Mohammad Yaser; Stylianou, Kyriakos C.; Morsali, Ali; Retailleau, Pascal; Maspoch, Daniel
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	5
Pages of publication	2092
a	12.546 ± 0.004 Å
b	26.633 ± 0.007 Å
c	15.734 ± 0.006 Å
α	90°
β	97.869 ± 0.004°
γ	90°
Cell volume	5208 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0917
Residual factor for significantly intense reflections	0.0702
Weighted residual factors for significantly intense reflections	0.2074
Weighted residual factors for all reflections included in the refinement	0.2239
Goodness-of-fit parameter for all reflections included in the refinement	0.969
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4510451.cif
115639	2014-06-05	cif/ Updating files of 4510450, 4510451 Original log message: Adding full bibliography for 4510450--4510451.cif.	4510451.cif
109957	2014-04-18	cif/ Adding structures of 4510451 via cif-deposit CGI script.	4510451.cif