Crystallography Open Database

Information card for entry 7060028

Preview

Coordinates	7060028.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H108 I8 Mo6 N20 O24
Calculated formula	C68 H108 I8 Mo6 N20 O24
Title of publication	Phosphorescent complexes of {Mo6I8}4+ with triazolates: [2+3] cycloaddition of alkynes to [Mo6I8(N3)6]2−
Authors of publication	Mironova, Alina D.; Mikhailov, Maksim A.; Brylev, Konstantin A.; Gushchin, Artem L.; Sukhikh, Taisiya S.; Sokolov, Maxim N.
Journal of publication	New Journal of Chemistry
Year of publication	2020
Journal volume	44
Journal issue	47
Pages of publication	20620 - 20625
a	12.9853 ± 0.0014 Å
b	15.2882 ± 0.0017 Å
c	15.6326 ± 0.0016 Å
α	92.521 ± 0.004°
β	110.391 ± 0.004°
γ	113.893 ± 0.004°
Cell volume	2596.9 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0581
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0815
Weighted residual factors for all reflections included in the refinement	0.0948
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
260803 (current)	2021-01-07	cif/ Updating files of 7060028 Original log message: Adding full bibliography for 7060028.cif.	7060028.cif
258218	2020-10-07	cif/ Adding structures of 7060028 via cif-deposit CGI script.	7060028.cif