Crystallography Open Database

Information card for entry 4117850

Preview

Coordinates	4117850.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H14 N O4 Zn
Calculated formula	C12 H14 N O4 Zn
Title of publication	Capture of Carbon Dioxide from Air and Flue Gas in the Alkylamine-Appended Metal-Organic Framework mmen-Mg2(dobpdc)
Authors of publication	Thomas M. McDonald; Woo Ram Lee; Jarad A. Mason; Brian M. Wiers; Chang Seop Hong; Jeffrey R. Long
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	7056 - 7065
a	21.698 ± 0.003 Å
b	21.698 ± 0.003 Å
c	6.869 ± 0.0014 Å
α	90°
β	90°
γ	120°
Cell volume	2800.7 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	154
Hermann-Mauguin space group symbol	P 32 2 1
Hall space group symbol	P 32 2"
Residual factor for all reflections	0.0501
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1204
Weighted residual factors for all reflections included in the refinement	0.1223
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.85 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178949 (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 4/11/78.	4117850.cif
74976	2013-03-05	cif/ Adding structures of 4117850 via cif-deposit CGI script.	4117850.cif