Crystallography Open Database

Information card for entry 4119176

4119175 << 4119176 >> 4119177

Preview

Coordinates	4119176.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 Cu N2 O5
Calculated formula	C16 H14 Cu N2 O5
Title of publication	Fine-Tuning Pore Size by Shifting Coordination Sites of Ligands and Surface Polarization of Metal-Organic Frameworks To Sharply Enhance the Selectivity for CO2
Authors of publication	Liting Du; Zhiyong Lu; Kaiyuan Zheng; Junyi Wang; Xin Zheng; Yi Pan; Xiaozeng You; Junfeng Bai
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	562 - 565
a	10.5385 ± 0.0009 Å
b	10.7768 ± 0.0009 Å
c	14.7694 ± 0.0012 Å
α	90°
β	108.72 ± 0.001°
γ	90°
Cell volume	1588.6 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.032
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0757
Weighted residual factors for all reflections included in the refinement	0.0772
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
178962 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/91.	4119176.cif
103246	2014-02-27	cif/ Adding structures of 4119176 via cif-deposit CGI script.	4119176.cif