Crystallography Open Database

Information card for entry 4122346

Preview

Coordinates	4122346.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18.75 H12 Cu N6 O5.5
Calculated formula	C18.75 H12 Cu N6 O5.5
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	12.3348 ± 0.0009 Å
b	9.936 ± 0.0007 Å
c	17.8259 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	2184.7 ± 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	0.1224
Residual factor for significantly intense reflections	0.0637
Weighted residual factors for significantly intense reflections	0.1773
Weighted residual factors for all reflections included in the refinement	0.2099
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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.	4122346.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.	4122346.cif
120894	2014-07-30	cif/ Adding structures of 4122342, 4122343, 4122344, 4122345, 4122346, 4122347, 4122348 via cif-deposit CGI script.	4122346.cif