Crystallography Open Database

Information card for entry 4514577

Preview

Coordinates	4514577.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C128 H81 Cd4 N32 O16
Calculated formula	C128 H81 Cd4 N32 O16
Title of publication	Rational Construction of Breathing Metal-Organic Frameworks through Synergy of a Stretchy Ligand and Highly Variable π-π Interaction.
Authors of publication	Zhang, Ying; Meng, Xiao-Qing; Ding, Hao-Jing; Wang, Xi; Yu, Mei-Hui; Zhang, Shu-Ming; Chang, Ze; Bu, Xian-He
Journal of publication	ACS applied materials & interfaces
Year of publication	2019
Journal volume	11
Journal issue	23
Pages of publication	20995 - 21003
a	15.4922 ± 0.0002 Å
b	17.7766 ± 0.0002 Å
c	29.2303 ± 0.0004 Å
α	76.613 ± 0.001°
β	78.781 ± 0.001°
γ	74.378 ± 0.001°
Cell volume	7466.49 ± 0.17 Å³
Cell temperature	298.3 ± 0.2 K
Ambient diffraction temperature	298.3 ± 0.2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0641
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.169
Weighted residual factors for all reflections included in the refinement	0.1759
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
219761 (current)	2019-10-28	cif/ Adding structures of 4514577 via cif-deposit CGI script.	4514577.cif