Crystallography Open Database

Information card for entry 4003611

Preview

Coordinates	4003611.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H42 Cl2 O20 Zr6
Calculated formula	C42 H42 Cl2 O20 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)[O]=C(/C=C/C1=[O][Zr]29%16%17%18%20%21([O]%22[Zr]%23%24%25%26%27([OH]2)([OH][Zr]2%28%29%30%22([OH]9)([cH]9[cH]2[cH]%28[cH]%29[cH]%309)(O1)[O]=C(/C=C/C(=[O]%19)O8)O%27)([cH]1[cH]%26[cH]%25[cH]%24[cH]%231)[O]=C(/C=C/C(=[O]7)O%14)O%21)[cH]1[cH]%16[cH]%17[cH]%18[cH]%201)O%15)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[cH]1[cH]3[cH]4[cH]5[cH]61.[Cl-].[Cl-]
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	15.0641 ± 0.0004 Å
b	23.6781 ± 0.0006 Å
c	21.9714 ± 0.0005 Å
α	90°
β	96.323 ± 0.001°
γ	90°
Cell volume	7789.3 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1756
Residual factor for significantly intense reflections	0.157
Weighted residual factors for significantly intense reflections	0.4714
Weighted residual factors for all reflections included in the refinement	0.5024
Goodness-of-fit parameter for all reflections included in the refinement	2.359
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
253529 (current)	2020-06-28	cif/ Adding structures of 4003611 via cif-deposit CGI script.	4003611.cif