Crystallography Open Database

Information card for entry 4120101

4120100 << 4120101 >> 4120102

Preview

Coordinates	4120101.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H16 Cu N4 O5
Calculated formula	C21 H16 Cu N4 O5
Title of publication	Post-synthetic Structural Processing in a Metal-Organic Framework Material as a Mechanism for Exceptional CO2/N2 Selectivity
Authors of publication	Witold M. Bloch; Ravichandar Babarao; Matthew R. Hill; Christian J. Doonan; Christopher J. Sumby
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	10441 - 10448
a	9.9995 ± 0.0003 Å
b	19.259 ± 0.0004 Å
c	15.3449 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2955.13 ± 0.14 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0592
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.1304
Weighted residual factors for all reflections included in the refinement	0.1382
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178978 (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 4/12/01.	4120101.cif
105663	2014-03-12	cif/ Adding structures of 4120101 via cif-deposit CGI script.	4120101.cif