Crystallography Open Database

Information card for entry 1564107

Preview

Coordinates	1564107.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	ZnFTzTz
Formula	C38 H30 F2 N6 O6 S3 Zn
Calculated formula	C32 H16 F2 N4 O4 S3 Zn
Title of publication	Substituent effects on through-space intervalence charge transfer in cofacial metal-organic frameworks.
Authors of publication	Doheny, Patrick W.; Hua, Carol; Chan, Bun; Tuna, Floriana; Collison, David; Kepert, Cameron J.; D'Alessandro, Deanna M
Journal of publication	Faraday discussions
Year of publication	2021
Journal volume	231
Journal issue	0
Pages of publication	152 - 167
a	26.0566 ± 0.0002 Å
b	18.5354 ± 0.0002 Å
c	15.6738 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	7569.97 ± 0.11 Å³
Cell temperature	150.01 ± 0.1 K
Ambient diffraction temperature	150.01 ± 0.1 K
Number of distinct elements	7
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.071
Residual factor for significantly intense reflections	0.0653
Weighted residual factors for significantly intense reflections	0.2036
Weighted residual factors for all reflections included in the refinement	0.2099
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
270452 (current)	2021-11-06	cif/ Updating files of 1564106, 1564107 Original log message: Adding full bibliography for 1564106--1564107.cif.	1564107.cif
267481	2021-07-13	cif/ Adding structures of 1564106, 1564107 via cif-deposit CGI script.	1564107.cif