Crystallography Open Database

Information card for entry 7716627

Preview

Coordinates	7716627.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23.5 H24 Br Cu F12 N4 O6
Calculated formula	C23.5 H24 Br Cu F12 N4 O6
Title of publication	Solvent-controlled solid-state phase transitions of a heterospin Cu(II) complex with imidazolyl-substituted nitronyl nitroxide.
Authors of publication	Smirnova, Kristina A.; Golomolzina, Irina V.; Romanenko, Galina V.; Fokin, Sergey V.; Tolstikov, Svyatoslav E.; Letyagin, Gleb A.; Chernavin, Platon A.; Bogomyakov, Artem S.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	31
Pages of publication	13119 - 13128
a	22.7627 ± 0.0007 Å
b	45.5849 ± 0.0012 Å
c	12.9118 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	13397.7 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.1288
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1079
Weighted residual factors for all reflections included in the refinement	0.1226
Goodness-of-fit parameter for all reflections included in the refinement	0.822
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
294575 (current)	2024-09-06	cif/ Updating files of 7716620, 7716621, 7716622, 7716623, 7716624, 7716625, 7716626, 7716627, 7716628, 7716629, 7716630, 7716631, 7716632 Original log message: Adding full bibliography for 7716620--7716632.cif.	7716627.cif
293397	2024-07-13	cif/ Adding structures of 7716620, 7716621, 7716622, 7716623, 7716624, 7716625, 7716626, 7716627, 7716628, 7716629, 7716630, 7716631, 7716632 via cif-deposit CGI script.	7716627.cif