Crystallography Open Database

Information card for entry 4108264

Preview

Coordinates	4108264.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	MOP-14
Formula	C360 H512 Br24 Cu24 N48 O180
Calculated formula	C192 H72 Br24 Cu24 O120
SMILES	C12c3cc(C4=[O][Cu]567([O]=C8c9cc(C%10=[O][Cu]%11%12%13([O]=C%14c%15cc(C%16=[O][Cu]%17%18([O]=1)([Cu]1(O2)([OH2])([O]=C(c2cc(C%19=[O][Cu]%20%21%22([O]=C%23c%24cc(C%25=[O][Cu]%26%27%28([O]=C%29c%30cc(C%31=[O][Cu]%32%33%34([O]=C%35c%36cc(C(O%22)=[O][Cu]%20(O%23)([OH2])([O]=C(c%20cc(C%22=[O][Cu]%23%37%38([O]=C%39c%40cc(C%41=[O][Cu]%42%43%44([O]=C%45c%46cc(C%47=[O][Cu]%48%49%50([O]=C(c%51cc(C(O%38)=[O][Cu]%23(O%39)([OH2])([O]=C(c%23cc(C(O%18)=[O]1)cc(c%23)Br)O%37)O%22)cc(c%51)Br)O[Cu]1%48([OH2])([O]=C(c%18cc(C%22=[O][Cu]%23%37%38([O]=C%39c%48cc(C%51=[O][Cu]%52%53%54([O]=C(c%55cc(C%56=[O][Cu]%57%58%59([O]=C(c%60cc(C(O%37)=[O][Cu]%38(O%39)([O]=C(c%37cc(C(O7)=[O][Cu]5(O8)([OH2])([O]=C(c5cc(C(O%50)=[O]1)cc(c5)Br)O6)O4)cc(c%37)Br)O%23)(O%22)[OH2])cc(c%60)Br)O[Cu]1%57([OH2])([O]=C(c4cc(C(O%28)=[O][Cu]%26(O%29)([OH2])([O]=C(c5cc(C(O%12)=[O][Cu]%13(O%14)([O]=C(c6cc(C(O%59)=[O]1)cc(c6)Br)O%11)(O%10)[OH2])cc(c5)Br)O%27)O%25)cc(c4)Br)O%58)O%56)[OH2])cc(c%55)Br)O[Cu]1%52([OH2])([O]=C(c4cc(C(O%43)=[O][Cu]%44(O%45)([O]=C(c5cc(C(O%34)=[O][Cu]%32(O%35)([OH2])([O]=C(c6cc(C(O%54)=[O]1)cc(c6)Br)O%33)O%31)cc(c5)Br)O%42)(O%41)[OH2])cc(c4)Br)O%53)O%51)[OH2])cc(c%48)Br)[OH2])cc(c%18)Br)O%49)O%47)[OH2])cc(c%46)Br)[OH2])cc(c%40)Br)[OH2])cc(c%20)Br)O%21)O%19)cc(c%36)Br)[OH2])cc(c%30)Br)[OH2])cc(c%24)Br)[OH2])cc(c2)Br)O%17)O%16)[OH2])cc(c%15)Br)[OH2])cc(c9)Br)[OH2])cc(c3)Br
Title of publication	Control of Vertex Geometry, Structure Dimensionality, Functionality, and Pore Metrics in the Reticular Synthesis of Crystalline Metal-Organic Frameworks and Polyhedra
Authors of publication	Hiroyasu Furukawa; Jaheon Kim; Nathan W. Ockwig; Michael O'Keeffe; Omar M. Yaghi
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	11650 - 11661
a	29.663 ± 0.002 Å
b	29.663 ± 0.002 Å
c	29.663 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	26100 ± 3 Å³
Cell temperature	258 ± 2 K
Ambient diffraction temperature	258 ± 2 K
Number of distinct elements	6
Space group number	229
Hermann-Mauguin space group symbol	I m -3 m
Hall space group symbol	-I 4 2 3
Residual factor for all reflections	0.1251
Residual factor for significantly intense reflections	0.0793
Weighted residual factors for significantly intense reflections	0.1658
Weighted residual factors for all reflections included in the refinement	0.1887
Goodness-of-fit parameter for all reflections included in the refinement	1.227
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178828 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/82.	4108264.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108264.cif
56617	2012-05-14	cif/ Adding structures of 4108264 via cif-deposit CGI script.	4108264.cif