Crystallography Open Database

Information card for entry 1567731

Preview

Coordinates	1567731.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C904 H1758 Cl24 N48 O230 Pd12 S200
Calculated formula	C384 H288 Cl24 N48 Pd12
SMILES	c1cc2cc[n]1[Pd]13[n]4cc(ccc4)c4ccc(cc4)c4cc[n](cc4)[Pd]45[n]6cc(ccc6)c6ccc(cc6)c6cc[n]([Pd]78[n]9cc(ccc9)c9ccc(cc9)c9cc[n](cc9)[Pd]9%10[n]%11ccc(c%12ccc(c%13ccc[n](c%13)[Pd]([n]%13ccc(c%14ccc(c%15c[n]3ccc%15)cc%14)cc%13)([n]3cc(ccc3)c3ccc(cc3)c3cc[n]7cc3)[n]3ccc(cc3)c3ccc(cc3)c3c[n]([Pd]7([n]%13ccc(c%14ccc(c%15ccc[n](c%15)[Pd]%15([n]%16ccc(c%17ccc(c%18c[n](ccc%18)[Pd]%18([n]%19ccc(cc%19)c%19ccc(c%20c[n](ccc%20)[Pd]([n]%20ccc(c%21ccc(c%22ccc[n]4c%22)cc%21)cc%20)([n]4ccc(cc4)c4ccc(c%20c[n]8ccc%20)cc4)[n]4cc(c8ccc(c%20cc[n](cc%20)[Pd]%20([n]%21ccc(c%22ccc(c%23c[n]%18ccc%23)cc%22)cc%21)[n]%18cc(ccc%18)c%18ccc(cc%18)c%18cc[n]([Pd]([n]%21ccc(c%22ccc(c%23c[n]%15ccc%23)cc%22)cc%21)([n]%15cc(ccc%15)c%15ccc(c%21cc[n]7cc%21)cc%15)[n]7cc(ccc7)c7ccc(c%15cc[n](cc%15)[Pd]([n]%15ccc(c%21ccc(c%22ccc[n]%20c%22)cc%21)cc%15)([n]%15cc(c%20ccc2cc%20)ccc%15)[n]2cc(c%15ccc(c%20cc[n]5cc%20)cc%15)ccc2)cc7)cc%18)cc8)ccc4)cc%19)[n]2ccc(cc2)c2ccc(cc2)c2c[n]9ccc2)cc%17)cc%16)[n]2ccc(cc2)c2ccc(cc2)c2c[n]%10ccc2)cc%14)cc%13)[n]2cc(ccc2)c2ccc(c4cc[n]1cc4)cc2)ccc3)cc%12)cc%11)cc6.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-]
Title of publication	Orientational self-sorting in cuboctahedral Pd cages
Authors of publication	Li, Ru-Jin; Tarzia, Andrew; Posligua, Victor; Jelfs, Kim E.; Sanchez, Nicolas; Marcus, Adam; Baksi, Ananya; Clever, Guido H.; Fadaei-Tirani, Farzaneh; Severin, Kay
Journal of publication	Chemical Science
Year of publication	2022
a	54.9549 ± 0.0013 Å
b	61.3516 ± 0.0013 Å
c	56.7355 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	191288 ± 7 Å³
Cell temperature	140 ± 0.1 K
Ambient diffraction temperature	140 ± 0.1 K
Number of distinct elements	7
Space group number	67
Hermann-Mauguin space group symbol	C m m a
Hall space group symbol	-C 2a 2
Residual factor for all reflections	0.1868
Residual factor for significantly intense reflections	0.1224
Weighted residual factors for significantly intense reflections	0.3536
Weighted residual factors for all reflections included in the refinement	0.4058
Goodness-of-fit parameter for all reflections included in the refinement	1.107
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
278386 (current)	2022-10-07	cif/ Adding structures of 1567731 via cif-deposit CGI script.	1567731.cif