Crystallography Open Database

Information card for entry 1572938

Preview

Coordinates	1572938.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C122 H113 B3 F12 N43 Pd2
Calculated formula	C100 H80 B3 F12 N32 Pd2
Title of publication	Halide-triggered assembly and selective bisulfate recognition in a quadruply interlocked coordination cage.
Authors of publication	Virtue, Jemma I.; Tsoukatos, Steven; Johnston, Martin R.; Bloch, Witold M.
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	45
Pages of publication	19119 - 19125
a	16.859 ± 0.003 Å
b	23.453 ± 0.005 Å
c	17.529 ± 0.01 Å
α	90°
β	90.35 ± 0.03°
γ	90°
Cell volume	6931 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	12
Hermann-Mauguin space group symbol	I 1 2/m 1
Hall space group symbol	-I 2y
Residual factor for all reflections	0.0621
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.1563
Weighted residual factors for all reflections included in the refinement	0.1629
Goodness-of-fit parameter for all reflections included in the refinement	0.984
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
296441 (current)	2024-12-06	cif/ Updating files of 1572937, 1572938, 1572939, 1572940, 1572941 Original log message: Adding full bibliography for 1572937--1572941.cif.	1572938.cif
295608	2024-10-25	cif/ Adding structures of 1572937, 1572938, 1572939, 1572940, 1572941 via cif-deposit CGI script.	1572938.cif