Crystallography Open Database

Information card for entry 1547341

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Coordinates	1547341.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	CLMOP-1c
Formula	C149.6 H188 Cl6 N8 O47.4 Zr12
Calculated formula	C108 H72 Cl6 O40 Zr12
SMILES	[Zr]12345678([O]=C9O[Zr]%10%11%12%13%14%15([O]1[Zr]1%16%17%18%19([O]=C(O3)c3ccc(C%20=[O][Zr]%21%22%23%24%25%26%27([O]=C%28O[Zr]%29%30%31%32%33%34([O]=C(O[Zr]%35%36%37%38([O]%21%29)([OH]%23)(O%20)([OH]%30)[cH]%20[cH]%36[cH]%35[cH]%37[cH]%38%20)c%20ccc(C%21=[O][Zr]%23%29%30%35%36%37%38(OC(=[O][Zr]%39%40%41%42%43%44([O]%23[Zr]%23%45%46%47([O]=C(O%39)c%39ccc(C%48=[O][Zr]%49%50%51%52%53%54%55(OC(=[O][Zr]%56%57%58%59%60%61([O]%49[Zr]%49%62%63%64([O]=C(O%56)c%56ccc%28cc%56)(O%48)([OH]%50)([OH]%57)[cH]%28[cH]%49[cH]%63[cH]%62[cH]%64%28)([OH]%51)[cH]%28[cH]%59[cH]%58[cH]%60[cH]%61%28)c%28ccc9cc%28)[cH]9[cH]%53[cH]%52[cH]%54[cH]%559)cc%39)(O%21)([OH]%29)([OH]%40)[cH]9[cH]%23[cH]%46[cH]%45[cH]%479)([OH]%30)[cH]9[cH]%42[cH]%41[cH]%43[cH]%449)c9ccc(C(=[O]%10)O1)cc9)[cH]1[cH]%36[cH]%35[cH]%37[cH]%381)cc%20)([OH]%22)[cH]1[cH]%31[cH]%33[cH]%32[cH]%341)[cH]1[cH]%25[cH]%24[cH]%26[cH]%271)cc3)([OH]%11)([OH]4)[cH]1[cH]%18[cH]%19[cH]%17[cH]%161)([OH]2)[cH]1[cH]%14[cH]%15[cH]%13[cH]%121)[cH]1[cH]7[cH]8[cH]6[cH]51.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-]
Title of publication	Cross-linking Zr-based Metal-Organic Polyhedra via Postsynthetic Polymerization
Authors of publication	Nam, Dongsik; Huh, Jihyun; Lee, Jiyoung; Kwak, Ja Hun; Jeong, Hu Young; Choi, Kyungmin; Choe, Wonyoung
Journal of publication	Chem. Sci.
Year of publication	2017
a	26.221 ± 0.004 Å
b	26.221 ± 0.004 Å
c	60.059 ± 0.012 Å
α	90°
β	90°
γ	120°
Cell volume	35761 ± 11 Å³
Cell temperature	134 ± 2 K
Ambient diffraction temperature	134 ± 2 K
Number of distinct elements	6
Space group number	166
Hermann-Mauguin space group symbol	R -3 m :H
Hall space group symbol	-R 3 2"
Residual factor for all reflections	0.1439
Residual factor for significantly intense reflections	0.0787
Weighted residual factors for significantly intense reflections	0.2562
Weighted residual factors for all reflections included in the refinement	0.2949
Goodness-of-fit parameter for all reflections included in the refinement	0.874
Diffraction radiation wavelength	0.66 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201288 (current)	2017-09-26	cif/ Adding structures of 1547341, 1547342 via cif-deposit CGI script.	1547341.cif