Crystallography Open Database

Information card for entry 7121446

Preview

Coordinates	7121446.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H27.5 F12 Fe I6 N6 O6.25
Calculated formula	C57 H27 F12 Fe I6 N6 O6.25
Title of publication	A three-dimensional cubic halogen-bonded network.
Authors of publication	Pfrunder, Michael C.; Brock, Aidan J.; Brown, Joshua J.; Grosjean, Arnaud; Ward, John; McMurtrie, John C.; Clegg, Jack K.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	32
Pages of publication	3974 - 3976
a	17.9257 ± 0.0002 Å
b	19.9161 ± 0.0003 Å
c	18.7188 ± 0.0002 Å
α	90°
β	112.635 ± 0.002°
γ	90°
Cell volume	6168.06 ± 0.16 Å³
Cell temperature	99.8 ± 0.3 K
Ambient diffraction temperature	99.8 ± 0.3 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0288
Residual factor for significantly intense reflections	0.0249
Weighted residual factors for significantly intense reflections	0.0672
Weighted residual factors for all reflections included in the refinement	0.0712
Goodness-of-fit parameter for all reflections included in the refinement	1.151
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
228087 (current)	2019-11-17	cif/ Updating files of 7121446 Original log message: Adding full bibliography for 7121446.cif.	7121446.cif
207131	2018-03-28	cif/ Adding structures of 7121446 via cif-deposit CGI script.	7121446.cif