Crystallography Open Database

Information card for entry 1558029

Preview

Coordinates	1558029.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	PCN-224'FeCl
Chemical name	[FeCl(TCPP)]3[ZrO4(OH)4(CH3CO2)6]2
Formula	C168 H108 Cl3 Fe3 N12 O64 Zr12
Calculated formula	C168 H112.704 Cl3 Fe3 N12 O64 Zr12
Title of publication	Enhancing catalytic alkane hydroxylation by tuning the outer coordination sphere in a heme-containing metal-organic framework.
Authors of publication	Zee, David Z.; Harris, T. David
Journal of publication	Chemical science
Year of publication	2020
Journal volume	11
Journal issue	21
Pages of publication	5447 - 5452
a	38.4891 ± 0.0009 Å
b	38.4891 ± 0.0009 Å
c	38.4891 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	57018 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	229
Hermann-Mauguin space group symbol	I m -3 m
Hall space group symbol	-I 4 2 3
Residual factor for all reflections	0.0844
Residual factor for significantly intense reflections	0.0733
Weighted residual factors for significantly intense reflections	0.2249
Weighted residual factors for all reflections included in the refinement	0.2456
Goodness-of-fit parameter for all reflections included in the refinement	1.191
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
256051 (current)	2020-09-06	cif/ Updating files of 1558028, 1558029, 1558030 Original log message: Adding full bibliography for 1558028--1558030.cif.	1558029.cif
252750	2020-06-05	cif/ Updating files of 1558028, 1558029, 1558030 Original log message: Adding full bibliography for 1558028--1558030.cif.	1558029.cif
251873	2020-05-07	cif/ Adding structures of 1558028, 1558029, 1558030 via cif-deposit CGI script.	1558029.cif