Crystallography Open Database

Information card for entry 7700224

Preview

Coordinates	7700224.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	P21onc
Formula	C138.5 H111.75 B8 F32 Fe4 N32 S12
Calculated formula	C126 H93 B7 F28 Fe4 N27 S12
Title of publication	A mixed-spin spin-crossover thiozolylimine [Fe<sub>4</sub>L<sub>6</sub>]<sup>8+</sup> cage.
Authors of publication	Li, Li; Craze, Alexander R.; Mustonen, Outi; Zenno, Hikaru; Whittaker, Jacob J.; Hayami, Shinya; Lindoy, Leonard F.; Marjo, Christopher E.; Clegg, Jack K.; Aldrich-Wright, Janice R; Li, Feng
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	27
Pages of publication	9935 - 9938
a	34.2 ± 0.007 Å
b	29.75 ± 0.006 Å
c	30.06 ± 0.006 Å
α	90°
β	94.5 ± 0.03°
γ	90°
Cell volume	30490 ± 11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1847
Residual factor for significantly intense reflections	0.111
Weighted residual factors for significantly intense reflections	0.2711
Weighted residual factors for all reflections included in the refinement	0.3242
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.7108 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
223875 (current)	2019-11-07	cif/ Updating files of 7700224 Original log message: Adding full bibliography for 7700224.cif.	7700224.cif
215800	2019-06-11	cif/ Adding structures of 7700224 via cif-deposit CGI script.	7700224.cif