Crystallography Open Database

Information card for entry 1514395

Preview

Coordinates	1514395.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H33 N7 O20 Zn3
Calculated formula	C51.04 H24 N6.99 O19.98 Zn3
Title of publication	Enhanced isosteric heat, selectivity, and uptake capacity of CO2 adsorption in a metal-organic framework by impregnated metal ions
Authors of publication	Park, Hye Jeong; Suh, Myunghyun Paik
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	2
Pages of publication	685
a	16.49 ± 0.001 Å
b	16.49 ± 0.001 Å
c	14.05 ± 0.001 Å
α	90°
β	90°
γ	120°
Cell volume	3308.6 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	163
Hermann-Mauguin space group symbol	P -3 1 c
Hall space group symbol	-P 3 2c
Residual factor for all reflections	0.1193
Residual factor for significantly intense reflections	0.1131
Weighted residual factors for significantly intense reflections	0.3384
Weighted residual factors for all reflections included in the refinement	0.3453
Goodness-of-fit parameter for all reflections included in the refinement	1.58
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.8 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514395.cif
110117	2014-04-18	cif/ Adding structures of 1514395 via cif-deposit CGI script.	1514395.cif