Crystallography Open Database

Information card for entry 4515382

Preview

Coordinates	4515382.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C258 H192 Cu24 N12 O144
Calculated formula	C258 H192 Cu24 N12 O144
SMILES	[Cu]1234([Cu]567([OH2])[O]=C(c8cc(cc(c8)C8=[O][Cu]9%10%11([Cu]%12%13(O8)([OH2])[O]=C(c8cc(cc(c8)C8=[O][Cu]%14%15%16([Cu]%17%18([OH2])([O]=C(c%19cc(cc(c%19)C%19=[O][Cu]%20%21%22([Cu]%23%24(O%19)([OH2])[O]=C(c%19cc(cc(c%19)C%19=[O][Cu]%25%26%27([Cu]%28%29([OH2])([O]=C(c%30cc(cc(c%30)C%30=[O][Cu]%31%32%33([Cu](O%30)([OH2])([O]=C(c%30cc(cc(c%30)C(=[O]4)O7)OCCCCC)O%31)(OC(c4cc(cc(c4)C4=[O][Cu]7%30%31([O]=C(c%34cc(cc(C(O3)=[O]6)c%34)OC)O[Cu]37([O]=CNC)([O]=C(c6cc(cc(c6)C6=[O][Cu]7%34%35([Cu]([O]=C(c%36cc(cc(C(=[O]%27)O%29)c%36)OC)O7)([O]=CNC)(OC(c7cc(cc(c7)C7=[O][Cu]%27%29%36([Cu]([O]=C(c%37cc(cc(C(=[O]%16)O%18)c%37)OC)O%27)([O]=CNC)(OC(c%16cc(cc(c%16)C(O%31)=[O]3)OC)=[O]%29)([O]=C(c3cc(cc(C(=[O]%10)O%12)c3)OC)O%36)O7)[OH2])OC)=[O]%34)([O]=C(c3cc(cc(C(=[O]%21)O%23)c3)OC)O%35)O6)[OH2])OC)O%30)O4)[OH2])OC)=[O]%32)[O]=C(c3cc(cc(c3)C3=[O][Cu]467([O]=C%10c%12cc(cc(C%16=[O][Cu]%18%21%23([Cu]([O]=CNC)(O%16)([O]=C(c%16cc(cc(C(=[O]2)O5)c%16)OC)O%18)(OC(c2cc(cc(C5=[O][Cu]%16%18%27([Cu]([O]=CNC)(O5)([O]=C(c5cc(cc(C(O%15)=[O]%17)c5)OC)O%16)(OC(c5cc(cc(C(O6)=[O][Cu]4(O%10)([O]=CNC)(OC(c4cc(cc(C(O%26)=[O]%28)c4)OC)=[O]7)O3)c5)OC)=[O]%18)[O]=C(c3cc(cc(C(O%22)=[O]%24)c3)OC)O%27)[OH2])c2)OC)=[O]%21)[O]=C(c2cc(cc(C(O%11)=[O]%13)c2)OC)O%23)[OH2])c%12)OC)[OH2])OC)O%33)[O]=CNC)OCCCCC)O%25)O%19)[O]=CNC)OCCCCC)O%20)[O]=CNC)OCCCCC)O%14)O8)[O]=CNC)OCCCCC)O9)[O]=CNC)OCCCCC)O1)[O]=CNC
Title of publication	Ligand-Based Phase Control in Porous Molecular Assemblies.
Authors of publication	Barreda, Omar; Bannwart, Gianluca; Yap, Glenn P. A.; Bloch, Eric D.
Journal of publication	ACS applied materials & interfaces
Year of publication	2018
Journal volume	10
Journal issue	14
Pages of publication	11420 - 11424
a	27.4404 ± 0.0005 Å
b	27.4404 ± 0.0005 Å
c	119.124 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	77680 ± 3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	167
Hermann-Mauguin space group symbol	R -3 c :H
Hall space group symbol	-R 3 2"c
Residual factor for all reflections	0.1624
Residual factor for significantly intense reflections	0.1115
Weighted residual factors for significantly intense reflections	0.2753
Weighted residual factors for all reflections included in the refinement	0.343
Goodness-of-fit parameter for all reflections included in the refinement	1.01
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
225535 (current)	2019-11-10	cif/ Adding structures of 4515382 via cif-deposit CGI script.	4515382.cif