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_1565706
_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            'C18 H18 Cl2 Cu N12 O9'
_chemical_formula_weight         680.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 105.00(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.599(5)
_cell_length_b                   10.704(5)
_cell_length_c                   21.315(7)
_cell_measurement_reflns_used    3702
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.95
_cell_measurement_theta_min      2.34
_cell_volume                     3438(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_av_unetI/netI     0.0883
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8984
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.453
_exptl_absorpt_coefficient_mu    0.847
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_description       lump
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.826
_refine_diff_density_min         -1.800
_refine_diff_density_rms         0.270
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3199
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.2358
_refine_ls_R_factor_gt           0.2258
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+400.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4600
_refine_ls_wR_factor_ref         0.4644
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2724
_reflns_number_total             3199
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-499-119183.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'I 2/m'
_cod_database_code               1565706
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.876
_shelx_estimated_absorpt_t_max   0.928