Crystallography Open Database

Information card for entry 1559379

Preview

Coordinates	1559379.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C428 H552 Cu24 N24 O144
Calculated formula	C264 H184 Cu24 N4 O144
SMILES	[OH2][Cu]1234[Cu]567([OH2])[O]=C(c8cc(cc(c8)OCCCCCC)C8=[O][Cu]9%10%11([OH2])[Cu]%12%13([OH2])([O]=C(c%14cc(cc(c%14)OC)C%14=[O][Cu]%15%16%17([OH2])[Cu]%18%19([OH2])([O]=C(c%20cc(cc(c%20)OCCC)C%20=[O][Cu]%21%22%23([OH2])[Cu]%24([O]=CN(C)C)([O]=C(c%25cc(cc(c%25)OCC)C%25=[O][Cu]%26%27%28([OH2])[Cu]%29%30(O%25)([OH2])[O]=C(c%25cc(cc(c%25)OCCCCCC)C%25=[O][Cu]%31%32%33([O]=C(c%34cc(C(=[O]%22)O%24)cc(c%34)OC)O[Cu]%22%31([OH2])([O]=C(c%24cc(cc(c%24)OC)C%24=[O][Cu]%31%34%35([OH2])[Cu]%36([OH2])([O]=C(c%37cc(cc(c%37)OCCC)C%37=[O][Cu]%38%39%40([OH2])[Cu]([O]=CN(C)C)([O]=C(c%41cc(cc(c%41)OCC)C(=[O]3)O6)O%38)([O]=C(c3cc(cc(c3)OC)C(=[O]%11)O%13)O%39)(OC(c3cc(C(=[O]%33)O%22)cc(c3)OCC)=[O]%40)O%37)O%31)([O]=C(c3cc(cc(c3)OCCC)C3=[O][Cu]6%11%13([OH2])[Cu]%22([O]=CN(C)C)([O]=C(c%31cc(cc(c%31)OCC)C(=[O]4)O7)O6)([O]=C(c4cc(cc(c4)OC)C4=[O][Cu]67%31([OH2])[Cu]([OH2])([O]=C(c%33cc(cc(c%33)OC)C(=[O]%17)O%19)O6)(OC(c6cc(cc(c6)OCC)C6=[O][Cu]%17%19%33([OH2])[Cu]([O]=CN(C)C)([O]=C(c%37cc(cc(c%37)OCC)C(=[O]%28)O%30)O%17)(OC(c%17cc(cc(c%17)OC)C%17=[O][Cu]%28%30%37([OH2])[Cu]([OH2])([O]=C(c%38cc(cc(c%38)OC)C(=[O]%35)O%36)O%28)(OC(c%28cc(cc(c%28)OCC)C(=[O]%13)O%22)=[O]%30)([O]=C(c%13cc(C(O%27)=[O]%29)cc(c%13)OCCCCCC)O%37)O%17)=[O]%19)(O6)[O]=C(c6cc(C(O%16)=[O]%18)cc(c6)OCCC)O%33)=[O]7)([O]=C(c6cc(C(=[O]2)O5)cc(c6)OCCCCCC)O%31)O4)O%11)O3)O%34)O%24)O%32)O%25)[OH2])O%26)O%21)([O]=C(c2cc(C(O%10)=[O]%12)cc(c2)OCC)O%23)O%20)O%15)O%14)O9)O8)O1
Title of publication	Porous metal-organic alloys based on soluble coordination cages
Authors of publication	Antonio, Alexandra M.; Korman, Kyle J.; Yap, Glenn; Bloch, Eric D.
Journal of publication	Chemical Science
Year of publication	2020
a	34.0993 ± 0.0015 Å
b	34.2455 ± 0.0015 Å
c	23.9647 ± 0.0011 Å
α	90°
β	113.073 ± 0.002°
γ	90°
Cell volume	25746 ± 2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.1244
Residual factor for significantly intense reflections	0.087
Weighted residual factors for significantly intense reflections	0.2348
Weighted residual factors for all reflections included in the refinement	0.295
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
258481 (current)	2020-10-20	cif/ Adding structures of 1559379, 1559380, 1559381 via cif-deposit CGI script.	1559379.cif