Crystallography Open Database

Information card for entry 1542313

Preview

Coordinates	1542313.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C350 H327 F24 N51 O27 S8 Zn10
Calculated formula	C345 H327 F9 N51 O12 S3 Zn10
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	35.224 ± 0.0014 Å
b	35.224 ± 0.0014 Å
c	43.354 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	46584 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	165
Hermann-Mauguin space group symbol	P -3 c 1
Hall space group symbol	-P 3 2"c
Residual factor for all reflections	0.1292
Residual factor for significantly intense reflections	0.1034
Weighted residual factors for significantly intense reflections	0.2721
Weighted residual factors for all reflections included in the refinement	0.2977
Goodness-of-fit parameter for all reflections included in the refinement	1.129
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
181587 (current)	2016-04-05	cif/ Updating files of 1542311, 1542312, 1542313 Original log message: Adding full bibliography for 1542311--1542313.cif.	1542313.cif
174814	2016-01-23	cif/ Adding structures of 1542311, 1542312, 1542313 via cif-deposit CGI script.	1542313.cif