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_7224701
_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 H72 Ca2 N24 O25, Cd2 Cl8, 3(H2 O)'
_chemical_formula_sum            'C44 H78 Ca2 Cd2 Cl8 N24 O25'
_chemical_formula_weight         1931.86
_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                71.100(2)
_cell_angle_beta                 69.931(2)
_cell_angle_gamma                76.203(2)
_cell_formula_units_Z            1
_cell_length_a                   10.4247(5)
_cell_length_b                   13.3796(7)
_cell_length_c                   15.0146(7)
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.28
_cell_volume                     1841.79(16)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19653
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    1.097
_exptl_absorpt_correction_T_max  0.7711
_exptl_absorpt_correction_T_min  0.7204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             982
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
;
_refine_diff_density_max         0.839
_refine_diff_density_min         -1.344
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+2.8127P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1216
_reflns_number_gt                5778
_reflns_number_total             6414
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00255b2.cif
_cod_data_source_block           complex1
_cod_depositor_comments
'Adding full bibliography for 7224701--7224703.cif.'
_cod_original_cell_volume        1841.80(16)
_cod_database_code               7224701