Crystallography Open Database

Information card for entry 7035556

Preview

Coordinates	7035556.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Cu30]
Formula	C246 H202 Cl4 Cu30 N32 O94
Calculated formula	C246 H202 Cl4 Cu30 N32 O94
SMILES	[Cu]1234Oc5c(OC)cccc5C=[N]3c3c(C5=[N]4[O]4[Cu]67O2c2c([O]1C)cccc2C=[N]6c1c(cccc1)C1=[N]7[O]2[Cu]4(O5)[O]([Cu]45[O]6[Cu]78[N](=Cc9c([O]7[Cu]7%10[N]6=C(c6ccccc6[N]%10=Cc6c([O]7)c(OC)ccc6)O4)c(OC)ccc9)c4c(C6=[N]8[O]5[Cu]2(O1)O6)cccc4)C)cccc3.[Cu]1234[N]5[O]6[Cu]78[O]2c2c([O]3C)cccc2C=[N]8c2c(C3=[N]7[O]7[Cu]6(OC=5c5ccccc5[N]4=Cc4cccc(OC)c4[O]1)[OH][Cu]14[O]5[Cu]6(OC8=[N]9[Cu]%10%11([N](=Cc%12c([O]%11)c(OC)ccc%12)c%11ccccc8%11)[O]8c%11c([O]%10C)cccc%11C=[N]%10[Cu]8([O]69)[N]5=C(O1)c1c%10cccc1)[OH][Cu]7(O3)[O]14[Cu]34OC5[N]6[Cu]78[O]9[Cu]%10%11([O]c%12c(C=[N]%11c%11c(C%13=[N]%10[O]7[Cu]([OH][Cu]71[O]1[Cu]%10([O]%14[Cu]%15%16[N]1=C(c1c([N]%16=Cc%16c%17[O]%15[Cu]%15%18([N](=Cc%19c([O]%15)c(OC)ccc%19)c%15c(C(=[N]%14%18)O%10)cccc%15)[O](C)c%17ccc%16)cccc1)O7)[OH]4)(O%13)[O]36)cccc%11)cccc%12OC)[O](c1cccc(c91)C=[N]8c1c5cccc1)C)cccc2.[Cu]123[N]4[O]5[Cu]6([O]([Cu]78[O]9[Cu]%10([O]6[N]6=C(O%10)c%10c([N]%11=Cc%12c([O]1[Cu]56%11[OH]C)c(OC)ccc%12)cccc%10)OC1c5c([N]6[Cu]%10([N]9=1)[O]1[Cu]9%11(Oc%12c(OC)cccc%12C=[N]9c9c(C(=[N]%11[O]7%10)O8)cccc9)[O](c7c1c(C=6)ccc7)C)cccc5)C)OC=4c1c([N]3=Cc3cccc(OC)c3[O]2)cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].OC.OC.O.O.OC.O
Title of publication	Molecular Pac-Man and Tacos: layered Cu(ii) cages from ligands with high binding site concentrations.
Authors of publication	McDonald, Cecelia; Williams, David W.; Comar, Priyanka; Coles, Simon J.; Keene, Tony D.; Pitak, Mateusz B.; Brechin, Euan K.; Jones, Leigh F.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	29
Pages of publication	13359 - 13368
a	18.6255 ± 0.0005 Å
b	20.6535 ± 0.0007 Å
c	38.2976 ± 0.0012 Å
α	92.913 ± 0.003°
β	99.064 ± 0.003°
γ	103.632 ± 0.003°
Cell volume	14079.1 ± 0.8 Å³
Cell temperature	150 ± 3 K
Ambient diffraction temperature	150 ± 3 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1962
Residual factor for significantly intense reflections	0.1234
Weighted residual factors for significantly intense reflections	0.2895
Weighted residual factors for all reflections included in the refinement	0.3398
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
153212 (current)	2015-08-08	cif/ Updating files of 7035553, 7035554, 7035555, 7035556, 7035557, 7035558 Original log message: Adding full bibliography for 7035553--7035558.cif.	7035556.cif
139628	2015-06-25	cif/ Adding structures of 7035553, 7035554, 7035555, 7035556, 7035557, 7035558 via cif-deposit CGI script.	7035556.cif