Crystallography Open Database

Information card for entry 7124224

Preview

Coordinates	7124224.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	PCN-250
Chemical name	catena-[hexakis(m-5,5'-((E)-diazenediyl)bis(benzene-1,3-dicarboxylato))-tetrakis(m-oxo)-dodeca-aqua-dodeca-iron unknown solvate]
Formula	C48 H30 Fe6 N6 O32
Calculated formula	C48 H30 Fe6 N6 O32
Title of publication	The Thermally Induced Decarboxylation Mechanism of a Mixed-Oxidation State Carboxylate-Based Iron Metal-Organic Framework
Authors of publication	Drake, Hannah; Day, Gregory S.; Vali, Shaik Waseem; Xiao, Zhifeng; Banerjee, Sayan; Li, Jialuo; Joseph, Elizabeth; Kuszynski, Jason E.; Perry, Zachary; Kirchon, Angelo; Ozdemir, Osman; Lindahl, Paul; Zhou, Hong-Cai
Journal of publication	Chemical Communications
Year of publication	2019
a	21.9834 ± 0.0005 Å
b	21.9834 ± 0.0005 Å
c	21.9834 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	10623.9 ± 0.4 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	5
Space group number	218
Hermann-Mauguin space group symbol	P -4 3 n
Hall space group symbol	P -4n 2 3
Residual factor for all reflections	0.0468
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.116
Weighted residual factors for all reflections included in the refinement	0.1273
Goodness-of-fit parameter for all reflections included in the refinement	1.102
Diffraction radiation wavelength	0.7288 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
218826 (current)	2019-09-25	cif/ Adding structures of 7124223, 7124224 via cif-deposit CGI script.	7124224.cif