Crystallography Open Database

Information card for entry 1542312

Preview

Coordinates	1542312.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C230 H132 F24 N37 O28 P3 S2 Zn4
Calculated formula	C230 H132 F24 N37 O28 P3 S2 Zn4
SMILES	[Zn]12345[N](c6ccc(cc6)N6C(=O)c7ccc8C(=O)N(C(=O)c9ccc(C6=O)c7c89)c6ccc(cc6)[N]6[Zn]789([n]%10c(C=6)cccc%10)[N](c6ccc(N%10C(=O)c%11ccc%12C(=O)N(c%13ccc([N]%14[Zn]%15%16([N](c%17ccc(cc%17)N%17C(=O)c%18ccc%19C(=O)N(C(=O)c%20ccc(C%17=O)c%18c%19%20)c%17ccc(cc%17)[N]%17[Zn]%18%19([n]%20c(C=%17)cccc%20)([N](c%17ccc(cc%17)N%17C(=O)c%20ccc%21C(=O)N(C(=O)c%22ccc(C%17=O)c%20c%21%22)c%17ccc(cc%17)[N]4=Cc4[n]5cccc4)=Cc4[n]%18cccc4)[N](c4ccc(cc4)N4C(=O)c5ccc%17C(=O)N(C(=O)c%18ccc(C4=O)c5c%17%18)c4ccc(cc4)[N]8=Cc4[n]9cccc4)=Cc4[n]%19cccc4)=Cc4[n]%15cccc4)([N](c4ccc(cc4)N4C(=O)c5ccc8C(=O)N(C(=O)c9ccc(C4=O)c5c89)c4ccc(cc4)[N]2=Cc2[n]3cccc2)=Cc2[n]%16cccc2)[n]2c(C=%14)cccc2)cc%13)C(=O)c2ccc(C%10=O)c%11c%122)cc6)=Cc2[n]7cccc2)=Cc2[n]1cccc2.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].S(=O)(=O)(C(F)(F)F)N=S([O-])(=O)C(F)(F)F
Title of publication	Catenation and encapsulation induce distinct reconstitutions within a dynamic library of mixed-ligand Zn4L6cages
Authors of publication	Black, Samuel P.; Wood, Daniel M.; Schwarz, Felix B.; Ronson, Tanya K.; Holstein, Julian J.; Stefankiewicz, Artur R.; Schalley, Christoph A.; Sanders, Jeremy. K. M.; Nitschke, Jonathan R.
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	4
Pages of publication	2614
a	29.307 ± 0.005 Å
b	45.11 ± 0.009 Å
c	26.896 ± 0.006 Å
α	90°
β	91.52 ± 0.03°
γ	90°
Cell volume	35545 ± 12 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	8
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	0.2138
Residual factor for significantly intense reflections	0.1969
Weighted residual factors for significantly intense reflections	0.5204
Weighted residual factors for all reflections included in the refinement	0.5324
Goodness-of-fit parameter for all reflections included in the refinement	2.255
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
181587 (current)	2016-04-05	cif/ Updating files of 1542311, 1542312, 1542313 Original log message: Adding full bibliography for 1542311--1542313.cif.	1542312.cif
174814	2016-01-23	cif/ Adding structures of 1542311, 1542312, 1542313 via cif-deposit CGI script.	1542312.cif