Crystallography Open Database

Information card for entry 4119177

4119176 << 4119177 >> 4119178

Preview

Coordinates	4119177.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H15 Cu N3 O6
Calculated formula	C15 H15 Cu N3 O6
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	10.908 ± 0.007 Å
b	12.434 ± 0.008 Å
c	14.354 ± 0.009 Å
α	90°
β	107.495 ± 0.007°
γ	90°
Cell volume	1857 ± 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	0.0806
Residual factor for significantly intense reflections	0.0548
Weighted residual factors for significantly intense reflections	0.103
Weighted residual factors for all reflections included in the refinement	0.1087
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4119177.cif
103247	2014-02-27	cif/ Adding structures of 4119177 via cif-deposit CGI script.	4119177.cif