Crystallography Open Database

Information card for entry 4126400

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Coordinates	4126400.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Zn2(dobpdc)(dmpn)1.3
Formula	C20.5 H24.2 N2.6 O6 Zn2
Calculated formula	C20.5 H25.58 N3.3 O6 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	21.4559 ± 0.0007 Å
b	21.4559 ± 0.0007 Å
c	6.7954 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	2709.19 ± 0.17 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	0.1
Residual factor for significantly intense reflections	0.0955
Weighted residual factors for significantly intense reflections	0.2221
Weighted residual factors for all reflections included in the refinement	0.224
Goodness-of-fit parameter for all reflections included in the refinement	1.303
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
200892 (current)	2017-09-15	cif/ Adding structures of 4126400 via cif-deposit CGI script.	4126400.cif