Crystallography Open Database

Information card for entry 7117180

Preview

Coordinates	7117180.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C126 H150 N16 O38 Pd2 S4
Calculated formula	C126 H150 N16 O38 Pd2 S4
SMILES	c1c2C#Cc3cc(c[n](c3)[Pd]34[n]5cc(C#Cc6nc(C#Cc7c[n](cc(c7)OCCO)[Pd]([n]7cc(C#Cc(n2)cc1)cc(OCCOCCOC)c7)([n]1cc(C#Cc2cccc(n2)C#Cc2c[n]3cc(OCCOCCOC)c2)cc(c1)OCCOCCOC)[n]1cc(C#Cc2nc(C#Cc3c[n]4cc(c3)OCCO)ccc2)cc(OCCOCCOC)c1)ccc6)cc(c5)OCCOCCOC)OCCOCCOC.CS(=O)(=O)[O-].CS(=O)(=O)[O-].C(=O)N(C)C.C(=O)N(C)C.CS(=O)(=O)[O-].CS(=O)(=O)[O-].C(=O)N(C)C.C(=O)N(C)C
Title of publication	Chloride triggered reversible switching from a metallosupramolecular [Pd2L4]^4+^ cage to a [Pd2L2Cl4] metallo-macrocycle with release of endo- and exo-hedrally bound guests
Authors of publication	Dan Preston; Alyssa Fox-Charles; Warrick K. C. Lo; James D. Crowley
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	9042
a	13.099 Å
b	17.179 Å
c	32.25 ± 0.001 Å
α	90°
β	91.566 ± 0.002°
γ	90°
Cell volume	7254.4 ± 0.2 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	6
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	0.1201
Residual factor for significantly intense reflections	0.1103
Weighted residual factors for significantly intense reflections	0.3733
Weighted residual factors for all reflections included in the refinement	0.3871
Goodness-of-fit parameter for all reflections included in the refinement	1.86
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
136597 (current)	2015-05-15	cif/ Adding structures of 7117177, 7117178, 7117179, 7117180 via cif-deposit CGI script.	7117180.cif