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_7228493
_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_sum            'C44 H79 Cd2 Cl8 N24 O25 Rb'
_chemical_formula_weight         1938.18
_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                61.138(2)
_cell_angle_beta                 79.660(3)
_cell_angle_gamma                80.115(2)
_cell_formula_units_Z            1
_cell_length_a                   12.4425(11)
_cell_length_b                   12.7747(11)
_cell_length_c                   13.1991(16)
_cell_measurement_temperature    223(2)
_cell_volume                     1798.7(3)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15647
_diffrn_reflns_theta_full        27.64
_diffrn_reflns_theta_max         27.64
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    1.652
_exptl_absorpt_correction_T_max  0.8139
_exptl_absorpt_correction_T_min  0.7229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
;
_refine_diff_density_max         2.189
_refine_diff_density_min         -1.507
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         8329
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0797
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1169P)^2^+7.0399P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2146
_refine_ls_wR_factor_ref         0.2325
_reflns_number_gt                5885
_reflns_number_total             8329
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce00751e2.cif
_cod_data_source_block           complex3
_cod_database_code               7228493