Crystallography Open Database

Information card for entry 4003605

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Coordinates	4003605.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H52 F6 O27 S2 Zr6
Calculated formula	C57 H52 F6 O27 S2 Zr6
SMILES	[Zr]12345678([O]9[Zr]%10%11%12%13%14%15([OH]1)([OH][Zr]1%16%17%18%199([OH]2)([cH]2[cH]1[cH]%16[cH]%17[cH]%182)OC(=[O]%15)c1ccc(cc1)C1=[O][Zr]29%15%16%17%18%20([O]%21[Zr]%22%23%24%25%26([OH][Zr]%27%28%29%30%21([OH]2)([cH]2[cH]%30[cH]%29[cH]%28[cH]%272)(O1)[O]=C(O%26)c1ccc(C(=[O]%19)O8)cc1)([OH]9)([cH]1[cH]%22[cH]%23[cH]%24[cH]%251)[O]=C(O%20)c1ccc(C(=[O]7)O%14)cc1)[cH]1[cH]%15[cH]%16[cH]%17[cH]%181)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[cH]1[cH]3[cH]4[cH]5[cH]61.OC.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Ligand-Based Phase Control in Porous Zirconium Coordination Cages
Authors of publication	Gosselin, Eric J.; Decker, Gerald E.; McNichols, Brett W.; Baumann, James E.; Yap, Glenn P. A.; Sellinger, Alan; Bloch, Eric D.
Journal of publication	Chemistry of Materials
Year of publication	2020
a	12.8761 ± 0.0004 Å
b	16.5123 ± 0.0005 Å
c	18.537 ± 0.0006 Å
α	102.277 ± 0.002°
β	104.442 ± 0.002°
γ	97.331 ± 0.002°
Cell volume	3660.8 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0813
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.1395
Weighted residual factors for all reflections included in the refinement	0.1627
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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
253523 (current)	2020-06-28	cif/ Adding structures of 4003605 via cif-deposit CGI script.	4003605.cif