Coordination and supramolecular assemblies of Mono-hydroxylated octamethylcucurbit[6]uril with alkali and alkaline earth metal ions in the presence of polychloride cadmium anions
Shen, Fang-Fang; Zhao, Jiang-Lin; Chen, Kai; Xu, Jing; Wang, Yuan; Hua, Zi-Yi; Wu, Lu; Chen, Mindong; Zhang, Yun-Qian; Tao, Zhu; CrystEngComm  (2017) –; doi:10.1039/C7CE00751E

data_7228490
_publ_section_title
;
 Coordination and supramolecular assemblies of Mono-hydroxylated
 octamethylcucurbit[6]uril with alkali and alkaline earth metal ions in
 the presence of polychloride cadmium anions
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00751E
_journal_year                    2017
_chemical_formula_moiety         'C44 H76 N24 Na2 O25, Cd2 Cl8, 2(H3 0), H2 0'
_chemical_formula_sum            'C44 H84 Cd2 Cl8 N24 Na2 O28'
_chemical_formula_weight         1951.73
_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
;
2016-12-27 deposited with the CCDC.
2017-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                77.653(2)
_cell_angle_beta                 65.0740(10)
_cell_angle_gamma                80.762(2)
_cell_formula_units_Z            1
_cell_length_a                   12.4270(7)
_cell_length_b                   12.6422(7)
_cell_length_c                   12.9901(7)
_cell_measurement_temperature    223(2)
_cell_volume                     1802.18(17)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15975
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.996
_exptl_absorpt_correction_T_max  0.8032
_exptl_absorpt_correction_T_min  0.7610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             994
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_platon_squeeze_details
;
;
_refine_diff_density_max         1.412
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         8258
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0550
_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^)+(0.0637P)^2^+6.9405P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1506
_reflns_number_gt                6997
_reflns_number_total             8258
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce00751e2.cif
_cod_data_source_block           complex1
_cod_database_code               7228490