The crystal structure of a mononuclear Pr<sup>III</sup> complex with cucurbit[6]uril.
Fedorenko, George V.; Zbruyev, Oleksandr I.; Pavlishchuk, Anna V.; Oleksenko, Lyudmila P.; Shova, Sergiu G.; Chebanov, Valentyn A.; Pavlishchuk, Vitaly V.; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 789–794; doi:10.1107/S2056989024005760

data_2023180
_publ_section_title
;
 The crystal structure of a mononuclear Pr<sup>III</sup> complex with
 cucurbit[6]uril.
;
_journal_coeditor_code           EX2083
_journal_issue                   'Pt 7'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              789
_journal_page_last               794
_journal_paper_doi               10.1107/S2056989024005760
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac
'[Pr (N O3) (C36 H36 N24 O12) (H2 O)5] (N O3)2, 9.56H2 O'
_chemical_formula_moiety         'C36 H46 N25 O20 Pr, 2(N O3), 9.555(H2 O)'
_chemical_formula_sum            'C36 H65.11 N27 O35.56 Pr'
_chemical_formula_weight         1586.05
_chemical_name_systematic
'Pentaaqua(cucurbit[6]uril-\k^2^<i>O</i>,<i>O</i>')(nitrato-\k^2^<i>O</i>,<i>O</i>')praseodymium(III) dinitrate 9.56-hydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 90.5965(11)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.1937(3)
_cell_length_b                   17.01202(19)
_cell_length_c                   28.6422(3)
_cell_measurement_reflns_used    28067
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      29.1550
_cell_measurement_theta_min      1.7340
_cell_volume                     11788.0(2)
_computing_cell_refinement
;
CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
Olex2 1.5-ac5-024 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.5-ac5-024 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i>  (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      180(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1593
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            75330
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.683
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_description       prism
_exptl_crystal_F_000             6508
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.260
_refine_diff_density_min         -0.644
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1843
_refine_ls_number_reflns         20820
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      2.065
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0337P)^2^+14.5091P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                17014
_reflns_number_total             20820
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ex2083.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023180.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2023180
_shelx_estimated_absorpt_t_min   0.797
_shelx_estimated_absorpt_t_max   0.954
_shelx_hkl_checksum              3482
_shelx_res_checksum              42550