Crystallography Open Database

Information card for entry 4514348

Preview

Coordinates	4514348.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56.67 H24 N O28.67 Zr4
Calculated formula	C56.6666 H24 N O28.6665 Zr4
Title of publication	New Metal-Organic Frameworks for Chemical Fixation of CO2.
Authors of publication	Nguyen, Phuong T. K.; Nguyen, Huong T. D.; Nguyen, Hung N.; Trickett, Christopher A.; Ton, Quang T.; Gutiérrez-Puebla, Enrique; Monge, M. Angeles; Cordova, Kyle E.; Gándara, Felipe
Journal of publication	ACS applied materials & interfaces
Year of publication	2018
Journal volume	10
Journal issue	1
Pages of publication	733 - 744
a	32.2282 ± 0.0014 Å
b	32.2282 ± 0.0014 Å
c	26.548 ± 0.0012 Å
α	90°
β	90°
γ	120°
Cell volume	23880 ± 1.8 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	176
Hermann-Mauguin space group symbol	P 63/m
Hall space group symbol	-P 6c
Residual factor for all reflections	0.1775
Residual factor for significantly intense reflections	0.1554
Weighted residual factors for significantly intense reflections	0.4612
Weighted residual factors for all reflections included in the refinement	0.4922
Goodness-of-fit parameter for all reflections included in the refinement	2.247
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
206108 (current)	2018-02-04	cif/ Updating files of 4514347, 4514348, 4514349 Original log message: Adding full bibliography for 4514347--4514349.cif.	4514348.cif
205035	2018-01-11	cif/ Adding structures of 4514348 via cif-deposit CGI script.	4514348.cif