A study of the interaction between inverted cucurbit[7]uril and symmetric viologens
Gao, Zhongzheng; Bai, Dong; Chen, Lixia; Tao, Zhu; Xiao, Xin; Prior, Timothy J.; Redshaw, Carl; RSC Adv. 7 (2017) 461–; doi:10.1039/C6RA24780F

data_7227368
_publ_section_title
;
 A study of the interaction between inverted cucurbit[7]uril and symmetric
 viologens
;
_journal_issue                   1
_journal_name_full               'RSC Adv.'
_journal_page_first              461
_journal_paper_doi               10.1039/C6RA24780F
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C64 H76 Br2.09 Cd2 Cl5.91 N30 O26.5'
_chemical_formula_weight         2290.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-09-21 deposited with the CCDC.
2016-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.521(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.5609(8)
_cell_length_b                   26.6596(13)
_cell_length_c                   19.7774(9)
_cell_measurement_reflns_used    16205
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.17
_cell_volume                     9199.2(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXT'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            83045
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.528
_exptl_absorpt_coefficient_mu    1.630
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_description       block
_exptl_crystal_F_000             4606
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.230
_refine_diff_density_max         1.145
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1183
_refine_ls_number_reflns         17846
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0511
_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^)+(0.0575P)^2^+22.7391P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1546
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10571
_reflns_number_total             17846
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra24780f2.cif
_cod_data_source_block           shelx
_cod_original_formula_sum        'C64 H76 Br2.09 Cd2 Cl5.91 N30 O26.50'
_cod_database_code               7227368
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.667
_shelx_estimated_absorpt_t_max   0.706
_shelx_res_checksum              59734