Crystallography Open Database

Information card for entry 7225348

Preview

Coordinates	7225348.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H44 N4 O9 S2 Zn
Calculated formula	C46 H44 N4 O9 S2 Zn
Title of publication	Two cyclohexane-type octadecanuclear metalla-macrocycle-based metal organic frameworks and adsorption properties
Authors of publication	Chen, Shufang; Hu, Jiyong; Zhao, Jin'an; Zhang, Jin; Yu, Huaibin; Zhi, Shuangcheng; Zhang, Junshuai; Gong, Zhanqiang
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	28
Pages of publication	5353
a	42.559 ± 0.0002 Å
b	42.559 ± 0.0002 Å
c	42.559 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	77085.8 ± 0.6 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	6
Space group number	230
Hermann-Mauguin space group symbol	I a -3 d
Hall space group symbol	-I 4bd 2c 3
Residual factor for all reflections	0.1027
Residual factor for significantly intense reflections	0.0716
Weighted residual factors for significantly intense reflections	0.2056
Weighted residual factors for all reflections included in the refinement	0.2479
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
185269 (current)	2016-08-07	cif/ Updating files of 7225347, 7225348 Original log message: Adding full bibliography for 7225347--7225348.cif.	7225348.cif
183135	2016-05-28	cif/ Adding structures of 7225347, 7225348 via cif-deposit CGI script.	7225348.cif