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_7057477
_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_moiety
;
2(C36 H36 N24 O12), 4(C14 H18 N2), Cd5 Br9.56 Cl10.44
;
_chemical_formula_sum            'C128 H144 Br9.56 Cd5 Cl10.44 N56 O30'
_chemical_formula_weight         4642.84
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                83.034(2)
_cell_angle_beta                 79.110(2)
_cell_angle_gamma                61.125(2)
_cell_formula_units_Z            1
_cell_length_a                   14.9882(11)
_cell_length_b                   15.3355(11)
_cell_length_c                   23.6644(17)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.695
_cell_measurement_theta_min      2.279
_cell_volume                     4674.4(6)
_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      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0671
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            59315
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.668
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.828
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_description       block
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.178
_platon_squeeze_details
;
Looks like 8 extra water molecules in the cell. 
;
_refine_diff_density_max         9.339
_refine_diff_density_min         -5.667
_refine_diff_density_rms         0.338
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1053
_refine_ls_number_reflns         16518
_refine_ls_number_restraints     1690
_refine_ls_restrained_S_all      1.878
_refine_ls_R_factor_all          0.2331
_refine_ls_R_factor_gt           0.1773
_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          0.4824
_refine_ls_wR_factor_ref         0.5171
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9862
_reflns_number_total             16518
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj01589a2.cif
_cod_data_source_block           EV
_cod_depositor_comments
'Adding full bibliography for 7057475--7057477.cif.'
_cod_database_code               7057477
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              61693
_shelx_fab_checksum              32347