Crystallography Open Database

Information card for entry 1547894

Preview

Coordinates	1547894.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C208 H168 Cu24 O144 S8
Calculated formula	C208 H144 Cu24 O144 S8
SMILES	[Cu]1234([Cu]567([O]=C(O1)c1cc(O)cc(c1)C1=[O][Cu]89%10([Cu]%11%12([O]=C(O8)c8cc(O)cc(c8)C8=[O][Cu]%13%14%15([Cu]%16%17([O]=C(O%13)c%13cc(O)cc(c%13)C%13=[O][Cu]%18%19%20([Cu]%21([O]=C(O%18)c%18cc(O)cc(C(=[O]2)O5)c%18)(O%13)(OC(=[O]%19)c2cc(O)cc(c2)C2=[O][Cu]5%13%18([Cu]%19(O2)([O]=C(O5)c2cc(O)cc(c2)C2=[O][Cu]5%22%23([Cu]%24%25([O]=C(O5)c5cc(O)cc(c5)C5=[O][Cu]%26%27%28([Cu]%29([O]=C(O%26)c%26cc(O)cc(c%26)C%26=[O][Cu]%30%31%32([Cu]%33([O]=C(O%30)c%30cc(O)cc(c%30)C%30=[O][Cu]%34%35%36([Cu]([O]=C(O%34)c%34cc(O)cc(C(=[O]%22)O%24)c%34)(O%30)(OC(=[O]%35)c%22cc(O)cc(c%22)C%22=[O][Cu]%24%30%34([Cu]([O]=C(O%24)c%24cc(O)cc(C(=[O]9)O%11)c%24)(OC(=[O]%30)c9cc(O)cc(c9)C(=[O]%32)O%33)(O%22)([O]=C(O%34)c9cc(O)cc(C(O4)=[O]7)c9)[OH2])[OH2])([O]=C(O%36)c4cc(O)cc(C7=[O][Cu]9%11%22([Cu]([O]=C(O9)c9cc(O)cc(C(=[O]%14)O%16)c9)(OC(=[O]%11)c9cc(O)cc(C(O%23)=[O]%25)c9)(O7)([O]=C(O%22)c7cc(O)cc(c7)C(O%10)=[O]%12)[OH2])[OH2])c4)[OH2])[O]=S(C)C)(O%26)([O]=C(O%31)c4cc(O)cc(c4)C4=[O][Cu]79%10([Cu]([O]=C(O7)c7cc(O)cc(C(=[O]3)O6)c7)(OC(=[O]9)c3cc(O)cc(c3)C(=[O]%28)O%29)(O4)([O]=C(O%10)c3cc(O)cc(C(O%20)=[O]%21)c3)[OH2])[OH2])[OH2])[O]=S(C)C)(O5)([O]=C(O%27)c3cc(O)cc(c3)C(=[O]%13)O%19)[OH2])[O]=S(C)C)(O2)[OH2])[O]=S(C)C)([O]=C(O%18)c2cc(O)cc(C(O%15)=[O]%17)c2)[OH2])[OH2])[OH2])[O]=S(C)C)(O8)[OH2])[O]=S(C)C)(O1)[OH2])[O]=S(C)C)[OH2])[O]=S(C)C
Title of publication	Evolution of form in metalorganic frameworks
Authors of publication	Jiyoung Lee; Ja Hun Kwak; Wonyoung Choe
Journal of publication	Nature Communications
Year of publication	2017
Journal volume	8
Pages of publication	14070
a	28.535 ± 0.004 Å
b	28.535 ± 0.004 Å
c	39.508 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	32169 ± 9 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	87
Hermann-Mauguin space group symbol	I 4/m
Hall space group symbol	-I 4
Residual factor for all reflections	0.1089
Residual factor for significantly intense reflections	0.0877
Weighted residual factors for significantly intense reflections	0.2814
Weighted residual factors for all reflections included in the refinement	0.3004
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.70001 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
202898 (current)	2017-11-07	cif/ Adding structures of 1547894 via cif-deposit CGI script.	1547894.cif