A study of the interaction between inverted cucurbit[6]uril and symmetric viologens
Bai, Dong; Gao, Zhongzheng; Tao, Zhu; Xiao, Xin; Prior, Timothy J.; Wei, Gang; Liu, Qingyun; Redshaw, Carl; New Journal of Chemistry 42 (2018) 11085–; doi:10.1039/C8NJ01589A

data_7057475
_publ_section_title
;
 A study of the interaction between inverted cucurbit[6]uril and symmetric
 viologens
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11085
_journal_paper_doi               10.1039/C8NJ01589A
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C90 H98 Cd2 Cl8 N50 O36'
_chemical_formula_weight         2964.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2018-02-12 deposited with the CCDC.
2018-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.719(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.637(11)
_cell_length_b                   16.148(7)
_cell_length_c                   35.826(15)
_cell_measurement_reflns_used    40892
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      0.57
_cell_volume                     14697(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'Bruker SMART Apex II'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            40079
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.125
_diffrn_reflns_theta_min         1.948
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_description       block
_exptl_crystal_F_000             6032
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.190
_platon_squeeze_details
;
Another sixty water in the unit cell.
;
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.33(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1616
_refine_ls_number_reflns         19604
_refine_ls_number_restraints     1671
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0966P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1513
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.974
_reflns_Friedel_fraction_max     0.897
_reflns_number_gt                13326
_reflns_number_total             19604
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj01589a2.cif
_cod_data_source_block           BV
_cod_depositor_comments
'Adding full bibliography for 7057475--7057477.cif.'
_cod_database_code               7057475
_platon_squeeze_void_probe_radius 1.20
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              58573
_shelx_fab_checksum              87910