Crystallography Open Database

Information card for entry 7705687

Preview

Coordinates	7705687.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C116 H151 Gd Mn2 N7 O16
Calculated formula	C116 H149 Gd Mn2 N7 O16
Title of publication	Magneto-structural studies of an unusual [Mn<sup>III</sup>Mn<sup>II</sup>Gd<sup>III</sup>(OR)<sub>4</sub>]<sup>4-</sup> partial cubane from 2,2'-bis-<i>p</i>-<sup> <i>t</i> </sup>Bu-calix[4]arene.
Authors of publication	Coletta, Marco; Sanz, Sergio; Cutler, Daniel J.; Teat, Simon J.; Gagnon, Kevin J.; Singh, Mukesh K.; Brechin, Euan K.; Dalgarno, Scott J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	42
Pages of publication	14790 - 14797
a	23.2275 ± 0.0008 Å
b	23.2275 ± 0.0008 Å
c	44.2459 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	23871.4 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	6
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0844
Residual factor for significantly intense reflections	0.0653
Weighted residual factors for significantly intense reflections	0.151
Weighted residual factors for all reflections included in the refinement	0.1718
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
258814 (current)	2020-11-06	cif/ Updating files of 7705687 Original log message: Adding full bibliography for 7705687.cif.	7705687.cif
258410	2020-10-15	cif/ Adding structures of 7705687 via cif-deposit CGI script.	7705687.cif