Crystallography Open Database

Information card for entry 4124754

Preview

Coordinates	4124754.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Fe-CAT-420
Formula	C52 H60 Fe4 N6 O20.33 S1.73
Calculated formula	C52 H60 Fe4 N6 O20.334 S1.734
Title of publication	Three-Dimensional Metal-Catecholate Frameworks and Their Ultrahigh Proton Conductivity.
Authors of publication	Nguyen, Nhung T. T.; Furukawa, Hiroyasu; Gándara, Felipe; Trickett, Christopher A.; Jeong, Hyung Mo; Cordova, Kyle E.; Yaghi, Omar M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	49
Pages of publication	15394 - 15397
a	17.8048 ± 0.0005 Å
b	17.8048 ± 0.0005 Å
c	17.8048 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	5644.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	205
Hermann-Mauguin space group symbol	P a -3
Hall space group symbol	-P 2ac 2ab 3
Residual factor for all reflections	0.0808
Residual factor for significantly intense reflections	0.0662
Weighted residual factors for significantly intense reflections	0.18
Weighted residual factors for all reflections included in the refinement	0.1929
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	4124754.cif
173580	2016-01-06	cif/ Updating files of 4124754 Original log message: Adding full bibliography for 4124754.cif.	4124754.cif
170655	2015-12-03	cif/ Adding structures of 4124754 via cif-deposit CGI script.	4124754.cif