Crystallography Open Database

Information card for entry 7245558

Preview

Coordinates	7245558.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	catena-[hexakis(μ~4~-4,9-diamantanedicarboxylate)-tetra(μ~3~-oxo)-tetra(μ~3~-hydroxo)-hexazirconium];Additional note: the compound is modulated by formiate. The refined 4,9-diamantanedicarboxylate:formiate ratio is 4.56:2.86,which corresponds to [Zr6O4(OH)4(HCOO)2.86(C16H18O4)4.56] compositioncompared with the idealized, non-modulated [Zr6O4(OH)4(C16H18O4)6].The residual guest molecules in the pores are modeled by O-atoms.
Formula	C75.963 H82.238 O38.341 Zr6
Calculated formula	C75.9588 H82.2312 O38.3408 Zr6
Title of publication	A diamantane-4,9-dicarboxylate based UiO-66 analogue: challenging larger hydrocarbon cage platforms
Authors of publication	Gvilava, Vasily; Vieten, Maximilian; Oestreich, Robert; Woschko, Dennis; Steinert, Moritz; Boldog, Ishtvan; Bulanek, Roman; Fokina, Natalie A.; Schreiner, Peter Richard; Janiak, Christoph
Journal of publication	CrystEngComm
Year of publication	2022
a	23.49022 ± 0.00013 Å
b	23.49022 ± 0.00013 Å
c	23.49022 ± 0.00013 Å
α	90°
β	90°
γ	90°
Cell volume	12961.7 ± 0.12 Å³
Ambient diffraction temperature	295 K
Number of distinct elements	4
Space group number	225
Hermann-Mauguin space group symbol	F m -3 m
Hall space group symbol	-F 4 2 3
Residual factor for all reflections	0.0346
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for all reflections	0.0508
Weighted residual factors for significantly intense reflections	0.0508
Goodness-of-fit parameter for all reflections	5.9
Method of determination	powder diffraction
Diffraction radiation probe	x-ray
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
278134 (current)	2022-09-24	cif/ Adding structures of 7245558 via cif-deposit CGI script.	7245558.cif