Crystallography Open Database

Information card for entry 1559380

Preview

Coordinates	1559380.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C504 H744 Cu24 N24 O144
Calculated formula	C224 H116 Cu24 N4 O144
SMILES	C12c3cc(cc(c3)C3=[O][Cu]456([Cu]78(O3)([O]=C(c3cc(cc(c3)C3=[O][Cu]9%10%11([Cu]%12%13([O]=C(c%14cc([O])cc(c%14)C%14=[O][Cu]%15%16%17([Cu]%18(O%14)([O]=C(c%14cc(cc(c%14)C%14=[O][Cu]%19%20%21([O]=C%22c%23cc(cc(c%23)C%23=[O][Cu]%24%25%26([O]=C%27c%28cc(cc(C%29=[O][Cu]%30%31%32([Cu]%33([O]=C(c%34cc(O)cc(c%34)C(O%20)=[O][Cu]%19(O%22)([O]=C(c%19cc(cc(c%19)C%19=[O][Cu]%20%22%34([Cu]%35([O]=C(c%36cc(cc(c%36)C%36=[O][Cu]%37%38%39([Cu]%40%41([O]=C(c%42cc(cc(C%43=[O][Cu]%44%45%46([Cu]%47(O%43)([O]=C(c%43cc(cc(c%43)C%43=[O][Cu]%48%49([O]=1)([Cu](O2)([O]=C(c1cc(cc(C2=[O][Cu]%50%51%52([O]=C(c%53cc(cc(c%53)C(=[O]5)O7)OC)O[Cu]%50(O2)([O]=C(c2cc(cc(c2)C(=[O]%34)O%35)OCC)O%51)([O]=C(c2cc(cc(C(=[O]%38)O%40)c2)OCC)O%52)[O]=CN(C)C)[OH2])c1)O)O%48)([O]=C(c1cc(cc(c1)C1=[O][Cu]257([Cu]([O]=C(c%34cc(cc(c%34)C(=[O]%11)O%13)O)O2)(OC(c2cc(cc(C(=[O]%31)O%33)c2)OCC)=[O]5)([OH2])([O]=C(c2cc(cc(c2)C(=[O]%46)O%47)O)O7)O1)[OH2])OCC)O%49)(O%43)[O]=CN(C)C)[OH2])OCC)O%44)([O]=C(c1cc(cc(C(O%25)=[O][Cu]%24(O%27)(O%23)([O]=C(c2cc(cc(c2)C(O%39)=[O]%41)O)O%26)[OH2])c1)O)O%45)[OH2])[OH2])c%42)O)O%37)(O%36)[OH2])[OH2])O)O%20)([O]=C(c1cc(cc(c1)C(=[O]%17)O%18)O)O%22)(O%19)[OH2])[OH2])OCC)O%21)(O%14)[O]=CN(C)C)O%30)([O]=C(c1cc(cc(C(O%10)=[O]%12)c1)OCC)O%32)([O]=CN(C)C)O%29)[OH2])c%28)OC)[OH2])OC)[OH2])OCC)O%15)([O]=C(c1cc(cc(C(O6)=[O]8)c1)O)O%16)[OH2])[OH2])O9)(O3)[OH2])[OH2])O)O4)[OH2])[OH2])OC
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	38.162 ± 0.002 Å
b	30.3222 ± 0.0017 Å
c	28.8145 ± 0.0017 Å
α	90°
β	110.311 ± 0.003°
γ	90°
Cell volume	31270 ± 3 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	0.1074
Residual factor for significantly intense reflections	0.0816
Weighted residual factors for significantly intense reflections	0.2454
Weighted residual factors for all reflections included in the refinement	0.2855
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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.	1559380.cif