Coordination of alkaline-earth metal cations to a symmetrical octamethyl-substituted cucurbituril in the presence of polychlorido cadmium(ii) anions
Shen, Fang-Fang; Wang, Chuan-Zeng; Zhao, Wen-Xuan; Zhang, Yun-Qian; Xue, Sai-Feng; Zhu, Qian-Jiang; Tao, Zhu; Lindoy, Leonard F.; Wei, Gang; CrystEngComm 18 (2016) 4988–; doi:10.1039/C6CE00255B

data_7224703
_publ_section_title
;
 Coordination of alkaline-earth metal cations to a symmetrical
 octamethyl-substituted cucurbituril in the presence of polychlorido
 cadmium(ii) anions
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              4988
_journal_paper_doi               10.1039/C6CE00255B
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C44 H66 Ba2 N24 O19, Cd Cl4, 2Cl, 32(H2 O)'
_chemical_formula_sum            'C44 H130 Ba2 Cd Cl6 N24 O51'
_chemical_formula_weight         2411.50
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-03-17 deposited with the CCDC.
2016-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                92.786(3)
_cell_angle_beta                 105.910(3)
_cell_angle_gamma                116.818(3)
_cell_formula_units_Z            2
_cell_length_a                   15.676(3)
_cell_length_b                   17.177(4)
_cell_length_c                   20.200(4)
_cell_measurement_reflns_used    3910
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.11
_cell_volume                     4573.2(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker Smart Apex2 CCD Detector'
_diffrn_measurement_method       '\f and \w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_sigmaI/netI    0.1288
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30968
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    1.367
_exptl_absorpt_correction_T_max  0.7622
_exptl_absorpt_correction_T_min  0.6926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
;
_refine_diff_density_max         1.195
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.818
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     875
_refine_ls_number_reflns         15541
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.818
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0853P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1651
_reflns_number_gt                7163
_reflns_number_total             15541
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00255b2.cif
_cod_data_source_block           complex3
_cod_depositor_comments
'Adding full bibliography for 7224701--7224703.cif.'
_cod_original_cell_volume        4573.3(16)
_cod_database_code               7224703