Crystallography Open Database

Information card for entry 2023180

2023179 << 2023180 >> 2023181

Preview

Coordinates	2023180.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Pentaaqua(cucurbit[6]uril-κ^2^<i>O</i>,<i>O</i>')(nitrato-κ^2^<i>O</i>,<i>O</i>')praseodymium(III) dinitrate 9.56-hydrate
Formula	C36 H65.11 N27 O35.56 Pr
Calculated formula	C36 H65.11 N27 O35.555 Pr
Title of publication	The crystal structure of a mononuclear Pr<sup>III</sup> complex with cucurbit[6]uril.
Authors of publication	Fedorenko, George V.; Zbruyev, Oleksandr I.; Pavlishchuk, Anna V.; Oleksenko, Lyudmila P.; Shova, Sergiu G.; Chebanov, Valentyn A.; Pavlishchuk, Vitaly V.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2024
Journal volume	80
Journal issue	Pt 7
Pages of publication	789 - 794
a	24.1937 ± 0.0003 Å
b	17.01202 ± 0.00019 Å
c	28.6422 ± 0.0003 Å
α	90°
β	90.5965 ± 0.0011°
γ	90°
Cell volume	11788 ± 0.2 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0509
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0806
Weighted residual factors for all reflections included in the refinement	0.0872
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
293999 (current)	2024-08-07	cif/ Updating files of 2023180 Original log message: Adding full bibliography for 2023180.cif.	2023180.cif
292599	2024-06-26	cif/ Adding structures of 2023180 via cif-deposit CGI script.	2023180.cif