Crystallography Open Database

Information card for entry 7716814

Preview

Coordinates	7716814.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H52 Cu2 O15 S5
Calculated formula	C44 H22 Cu2 O10
Title of publication	Structural diversity and solvent-induced transformations of a copper-based metal-organic framework with highly aromatic ligands.
Authors of publication	Edwards, Abigail; Elkins, Landon J.; Slebodnick, Carla; Wang, Jinglei; Zhang, Qiang; Makal, Tegan A.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	34
Pages of publication	14496 - 14504
a	10.4087 ± 0.0003 Å
b	36.7583 ± 0.0008 Å
c	15.4789 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	5922.3 ± 0.3 Å³
Cell temperature	99.9 ± 0.3 K
Ambient diffraction temperature	99.9 ± 0.3 K
Number of distinct elements	5
Space group number	66
Hermann-Mauguin space group symbol	C c c m
Hall space group symbol	-C 2 2c
Residual factor for all reflections	0.0758
Residual factor for significantly intense reflections	0.0671
Weighted residual factors for significantly intense reflections	0.1987
Weighted residual factors for all reflections included in the refinement	0.2056
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation probe	x-ray
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
294583 (current)	2024-09-06	cif/ Updating files of 7716813, 7716814, 7716815, 7716816, 7716817 Original log message: Adding full bibliography for 7716813--7716817.cif.	7716814.cif
294040	2024-08-08	cif/ Adding structures of 7716813, 7716814, 7716815, 7716816, 7716817 via cif-deposit CGI script.	7716814.cif