Crystallography Open Database

Information card for entry 7237679

Preview

Coordinates	7237679.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	PCM-75
Formula	C62 H54 Mg3 N2 O21 P2
Calculated formula	C62.068 H46 Mg3 N2 O21 P2
Title of publication	Phosphonium zwitterions for lighter and chemically-robust MOFs: highly reversible H2S capture and solvent-triggered release
Authors of publication	Reynolds, Joseph E.; Bohnsack, Alisha M.; Kristek, David J.; Gutiérrez-Alejandre, Aída; Dunning, Samuel G.; Waggoner, Nolan W.; Sikma, R. Eric; Ibarra, Ilich A.; Humphrey, Simon M.
Journal of publication	Journal of Materials Chemistry A
Year of publication	2019
Journal volume	7
Journal issue	28
Pages of publication	16842
a	29.3448 ± 0.0004 Å
b	23.6598 ± 0.0004 Å
c	24.6552 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	17117.9 ± 0.4 Å³
Cell temperature	100 ± 0.5 K
Ambient diffraction temperature	100 ± 0.5 K
Number of distinct elements	6
Space group number	73
Hermann-Mauguin space group symbol	I b c a
Hall space group symbol	-I 2b 2c
Residual factor for all reflections	0.0778
Residual factor for significantly intense reflections	0.0752
Weighted residual factors for significantly intense reflections	0.2355
Weighted residual factors for all reflections included in the refinement	0.2383
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
238503 (current)	2019-11-24	cif/ Adding structures of 7237677, 7237678, 7237679 via cif-deposit CGI script.	7237679.cif