Crystallography Open Database

Information card for entry 7126931

Preview

Coordinates	7126931.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H12 Cu N2 O4
Calculated formula	C18 H12 Cu N2 O4
Title of publication	Coordination distortion induced water adsorption in hydrophobic flexible metal-organic frameworks.
Authors of publication	Kamakura, Yoshinobu; Hikawa, Arata; Yoshikawa, Hirofumi; Kosaka, Wataru; Miyasaka, Hitoshi; Tanaka, Daisuke
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	64
Pages of publication	9106 - 9109
a	10.111 ± 0.002 Å
b	11.154 ± 0.002 Å
c	15.896 ± 0.004 Å
α	90°
β	104.51 ± 0.009°
γ	90°
Cell volume	1735.5 ± 0.6 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1937
Residual factor for significantly intense reflections	0.0918
Weighted residual factors for significantly intense reflections	0.1978
Weighted residual factors for all reflections included in the refinement	0.2758
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
255968 (current)	2020-09-06	cif/ Updating files of 7126931 Original log message: Adding full bibliography for 7126931.cif.	7126931.cif
254365	2020-07-17	cif/ Adding structures of 7126931 via cif-deposit CGI script.	7126931.cif