Crystallography Open Database

Information card for entry 4132266

Preview

Coordinates	4132266.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H28 N4 O8 S4 Zn2
Calculated formula	C42 H28 N4 O8 S4 Zn2
Title of publication	Through-Space Intervalence Charge Transfer as a Mechanism for Charge Delocalization in Metal-Organic Frameworks.
Authors of publication	Hua, Carol; Doheny, Patrick W.; Ding, Bowen; Chan, Bun; Yu, Michelle; Kepert, Cameron J.; D'Alessandro, Deanna M
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	21
Pages of publication	6622 - 6630
a	14.5894 ± 0.0002 Å
b	14.6248 ± 0.0002 Å
c	29.1828 ± 0.0004 Å
α	100.657 ± 0.001°
β	101.01 ± 0.001°
γ	90.253 ± 0.001°
Cell volume	6001.52 ± 0.15 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1305
Residual factor for significantly intense reflections	0.1263
Weighted residual factors for significantly intense reflections	0.2081
Weighted residual factors for all reflections included in the refinement	0.21
Goodness-of-fit parameter for all reflections included in the refinement	1.258
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
242262 (current)	2019-11-26	cif/ Adding structures of 4132266 via cif-deposit CGI script.	4132266.cif