Anion control in the complexation of cucurbit[6]uril with Cu(II) salts
Hua, Zi-Yi; Chen, Chen; Zhou, Fu-Hou; Zhang, Hao; Zhu, Zhao Qiang; Ge, Wei-Wei; Chen, Kai; Inorganica Chimica Acta 499 (2020) 119183–; doi:10.1016/j.ica.2019.119183

data_1565707
_publ_section_title
;
 Anion control in the complexation of cucurbit[6]uril with Cu(II) salts
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119183
_journal_paper_doi               10.1016/j.ica.2019.119183
_journal_volume                  499
_journal_year                    2020
_chemical_formula_sum            'C36 H36 Cl2 Cu2 N26 O23'
_chemical_formula_weight         1398.89
_space_group_crystal_system      orthorhombic
_space_group_IT_number           31
_space_group_name_Hall           'P 2ac -2'
_space_group_name_H-M_alt        'P m n 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   14.925(5)
_cell_length_b                   15.983(5)
_cell_length_c                   11.551(5)
_cell_measurement_reflns_used    3556
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.88
_cell_measurement_theta_min      2.23
_cell_volume                     2755.4(17)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15021
_diffrn_reflns_point_group_measured_fraction_full 0.853
_diffrn_reflns_point_group_measured_fraction_max 0.853
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.867
_exptl_absorpt_coefficient_mu    0.973
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_description       lump
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.897
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.162
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.32(6)
_refine_ls_extinction_coef       .
_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     440
_refine_ls_number_reflns         4323
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0938
_refine_ls_shift/su_max          0.072
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+40.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2032
_refine_ls_wR_factor_ref         0.2102
_reflns_Friedel_coverage         0.624
_reflns_Friedel_fraction_full    0.692
_reflns_Friedel_fraction_max     0.692
_reflns_number_gt                3682
_reflns_number_total             4323
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-499-119183.cif
_cod_data_source_block           3
_cod_database_code               1565707
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.844
_shelx_estimated_absorpt_t_max   0.900