Crystallography Open Database

Information card for entry 7125401

Preview

Coordinates	7125401.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58.667 H61.333 Cu6 N12 O0.167 S3
Calculated formula	C58 H60 Cu6 N12 S3
Title of publication	A luminescent edge-interlocked prismatic heteroleptic metallocage assembled through a ligand replacement reaction.
Authors of publication	Zhan, Shun-Ze; Li, Jing-Hong; Zhang, Guo-Hui; Liu, Xiao-Wei; Li, Mian; Zheng, Ji; Ng, Seik Weng; Li, Dan
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2019
Journal volume	55
Journal issue	80
Pages of publication	11992 - 11995
a	33.7716 ± 0.0002 Å
b	71.5841 ± 0.0003 Å
c	44.3018 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	107100 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	68
Hermann-Mauguin space group symbol	C c c a :2
Hall space group symbol	-C 2a 2ac
Residual factor for all reflections	0.2064
Residual factor for significantly intense reflections	0.15
Weighted residual factors for significantly intense reflections	0.4155
Weighted residual factors for all reflections included in the refinement	0.4645
Goodness-of-fit parameter for all reflections included in the refinement	3.001
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
237852 (current)	2019-11-24	cif/ Adding structures of 7125399, 7125400, 7125401 via cif-deposit CGI script.	7125401.cif