Crystallography Open Database

Information card for entry 7716813

Preview

Coordinates	7716813.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H67 Cu2 N5 O13
Calculated formula	C52 H40 Cu2 N2 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	10.7147 ± 0.0002 Å
b	37.1847 ± 0.0006 Å
c	14.7691 ± 0.0002 Å
α	90°
β	92.982 ± 0.002°
γ	90°
Cell volume	5876.38 ± 0.17 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0698
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.1421
Weighted residual factors for all reflections included in the refinement	0.1491
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation probe	x-ray
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
294583 (current)	2024-09-06	cif/ Updating files of 7716813, 7716814, 7716815, 7716816, 7716817 Original log message: Adding full bibliography for 7716813--7716817.cif.	7716813.cif
294040	2024-08-08	cif/ Adding structures of 7716813, 7716814, 7716815, 7716816, 7716817 via cif-deposit CGI script.	7716813.cif