Crystallography Open Database

Information card for entry 1564912

Preview

Coordinates	1564912.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H33 B F4 Fe3 N3 O16
Calculated formula	C33 H24 B0.9999 F3.9996 Fe3 N3 O16
Title of publication	Exploring and expanding the Fe-terephthalate metal-organic framework phase space by coordination and oxidation modulation.
Authors of publication	Bara, Dominic; Meekel, Emily G.; Pakamorė, Ignas; Wilson, Claire; Ling, Sanliang; Forgan, Ross S.
Journal of publication	Materials horizons
Year of publication	2021
Journal volume	8
Journal issue	12
Pages of publication	3377 - 3386
a	12.6391 ± 0.0008 Å
b	12.6391 ± 0.0008 Å
c	18.3551 ± 0.0014 Å
α	90°
β	90°
γ	120°
Cell volume	2539.3 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	7
Space group number	190
Hermann-Mauguin space group symbol	P -6 2 c
Hall space group symbol	P -6c -2c
Residual factor for all reflections	0.0562
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.1384
Weighted residual factors for all reflections included in the refinement	0.139
Goodness-of-fit parameter for all reflections included in the refinement	1.181
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
271237 (current)	2021-12-07	cif/ Updating files of 1564910, 1564911, 1564912, 1564913, 1564914 Original log message: Adding full bibliography for 1564910--1564914.cif.	1564912.cif
269932	2021-10-14	cif/ Adding structures of 1564910, 1564911, 1564912, 1564913, 1564914 via cif-deposit CGI script.	1564912.cif