Self-assembly of cucurbiturils and cyclodextrins to supramolecular millstones with naphthalene derivatives capable of translocations in the host cavities
Vedernikov, Artem I.; Lobova, Natalia A.; Kuzmina, Lyudmila G.; Fomina, Marina V.; Strelenko, Yuri A.; Howard, Judith A. K.; Gromov, Sergey P.; New Journal of Chemistry 43 (2019) 3673–3689; doi:10.1039/C8NJ04685A

data_7058129
_publ_section_title
;
 Self-assembly of cucurbiturils and cyclodextrins to supramolecular
 millstones with naphthalene derivatives capable of translocations in the
 host cavities
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3673
_journal_page_last               3689
_journal_paper_doi               10.1039/C8NJ04685A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety
'2(C18 H17 N O3 S), C48 H48 N32 O16, 15.7(H2 O)'
_chemical_formula_sum            'C84 H113.4 N34 O37.7 S2'
_chemical_formula_weight         2266.80
_chemical_name_systematic
'complex between 3-[4-(2-naphthyl)pyridinium-1-yl]propane-1-sulfonateand cucurbit[8]uril, water solvate'
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-09-13 deposited with the CCDC.
2019-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   38.5719(14)
_cell_length_b                   38.5719(14)
_cell_length_c                   14.8762(11)
_cell_measurement_reflns_used    2956
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      20.974
_cell_measurement_theta_min      2.248
_cell_volume                     22133(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       /W
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1218
_diffrn_reflns_av_unetI/netI     0.0774
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            119809
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_min         2.094
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_description       block
_exptl_crystal_F_000             9512
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: water'
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.220
_refine_diff_density_max         1.269
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     918
_refine_ls_number_reflns         14726
_refine_ls_number_restraints     354
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.1936
_refine_ls_R_factor_gt           0.1076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3069
_refine_ls_wR_factor_ref         0.3502
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7228
_reflns_number_total             14726
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj04685a2.cif
_cod_data_source_block           dd
_cod_original_formula_sum        'C84 H113.40 N34 O37.70 S2'
_cod_database_code               7058129
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.953
_shelx_estimated_absorpt_t_max   0.969
_shelx_res_checksum              74292