Crystallography Open Database

Information card for entry 4127249

Preview

Coordinates	4127249.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C317.33 H285.48 B34.92 Cs0.36 F2.7 Fe4 N37.58 O8.8 S0.9
Calculated formula	C314.15 H285.475 B38.1 Cs0.3645 F2.7 Fe4 N37.575 O8.8 S0.9
Title of publication	Enantiopure [Cs<sup>+</sup>/Xe⊂Cryptophane]⊂Fe<sup>II</sup><sub>4</sub>L<sub>4</sub> Hierarchical Superstructures.
Authors of publication	Zhang, Dawei; Ronson, Tanya K.; Greenfield, Jake L.; Brotin, Thierry; Berthault, Patrick; Léonce, Estelle; Zhu, Jun-Long; Xu, Lin; Nitschke, Jonathan R.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	20
Pages of publication	8339 - 8345
a	31.1172 ± 0.0002 Å
b	59.4899 ± 0.0003 Å
c	49.3791 ± 0.0006 Å
α	90°
β	92.154 ± 0.001°
γ	90°
Cell volume	91344 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	9
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	0.1864
Residual factor for significantly intense reflections	0.1183
Weighted residual factors for significantly intense reflections	0.3178
Weighted residual factors for all reflections included in the refinement	0.3703
Goodness-of-fit parameter for all reflections included in the refinement	1.096
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
223193 (current)	2019-11-04	cif/ Updating files of 4127249 Original log message: Adding full bibliography for 4127249.cif.	4127249.cif
215096	2019-05-13	cif/ Adding structures of 4127249 via cif-deposit CGI script.	4127249.cif