Crystallography Open Database

Information card for entry 4126401

Preview

Coordinates	4126401.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Zn2(dobpdc)(dmpn)0.65(dmpn-CO2)0.774
Formula	C21.89 H25.94 N2.85 O7.55 Zn2
Calculated formula	C21.894 H26.316 N3.424 O7.548 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	21.653 ± 0.0011 Å
b	21.653 ± 0.0011 Å
c	6.7873 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	2755.9 ± 0.3 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	0.0652
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for significantly intense reflections	0.1332
Weighted residual factors for all reflections included in the refinement	0.1358
Goodness-of-fit parameter for all reflections included in the refinement	1.205
Diffraction radiation wavelength	0.6888 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
200893 (current)	2017-09-15	cif/ Adding structures of 4126401 via cif-deposit CGI script.	4126401.cif