Crystallography Open Database

Information card for entry 4126403

Preview

Coordinates	4126403.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Zn2(dobpdc)(dmen)0.976(dmen-CO2)0.758
Formula	C21.91 H26.82 N3.47 O7.95 Zn2
Calculated formula	C21.912 H26.816 N3.468 O7.952 Zn2
Title of publication	A Diaminopropane-Appended Metal‒Organic Framework Enabling Efficient CO2 Capture from Coal Flue Gas via a Mixed Adsorption Mechanism
Authors of publication	Milner, Phillip J.; Siegelman, Rebecca L.; Forse, Alexander C.; Gonzalez, Miguel I.; Runčevski, Tomče; Martell, Jeffrey D.; Reimer, Jeffrey A.; Long, Jeffrey R.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	21.3008 ± 0.0009 Å
b	21.3008 ± 0.0009 Å
c	6.877 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	2702.2 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	152
Hermann-Mauguin space group symbol	P 31 2 1
Hall space group symbol	P 31 2"
Residual factor for all reflections	0.075
Residual factor for significantly intense reflections	0.0728
Weighted residual factors for significantly intense reflections	0.1762
Weighted residual factors for all reflections included in the refinement	0.1775
Goodness-of-fit parameter for all reflections included in the refinement	1.215
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
200895 (current)	2017-09-15	cif/ Adding structures of 4126403 via cif-deposit CGI script.	4126403.cif