Crystallography Open Database

Information card for entry 4122345

Preview

Coordinates	4122345.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H12 Cu N6 O4
Calculated formula	C18 H12 Cu N6 O4
Title of publication	Divergent Kinetic and Thermodynamic Hydration of a Porous Cu(II) Coordination Polymer with Exclusive CO2 Sorption Selectivity.
Authors of publication	Du, Miao; Li, Cheng-Peng; Chen, Min; Ge, Zhi-Wei; Wang, Xi; Wang, Lei; Liu, Chun-Sen
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	31
Pages of publication	10906 - 10909
a	12.6285 ± 0.0009 Å
b	10.0104 ± 0.0007 Å
c	17.6492 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2231.1 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	52
Hermann-Mauguin space group symbol	P n n a
Hall space group symbol	-P 2a 2bc
Residual factor for all reflections	0.0871
Residual factor for significantly intense reflections	0.0572
Weighted residual factors for significantly intense reflections	0.1304
Weighted residual factors for all reflections included in the refinement	0.1496
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
179025 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/23.	4122345.cif
122994	2014-09-06	cif/ Updating files of 4122342, 4122343, 4122344, 4122345, 4122346, 4122347, 4122348 Original log message: Adding full bibliography for 4122342--4122348.cif.	4122345.cif
120894	2014-07-30	cif/ Adding structures of 4122342, 4122343, 4122344, 4122345, 4122346, 4122347, 4122348 via cif-deposit CGI script.	4122345.cif