Coordination of fully substituted cyclopentano cucurbit[5]uril with alkali cation in the presence of tetrachloridezicate anion
Wei, Lian Tong; Zhang, Yun Qian; Zhou, Kai Zhi; Zhan, Lin Ling; Qu, Yun Xia; Tao, Zhu; Ma, Pei Hua; Inorganica Chimica Acta 445 (2016) 1–7; doi:10.1016/j.ica.2016.01.041

data_1542768
_publ_section_title
;
 Coordination of fully substituted cyclopentano cucurbit[5]uril with
 alkali cation in the presence of tetrachloridezicate anion
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              1
_journal_page_last               7
_journal_paper_doi               10.1016/j.ica.2016.01.041
_journal_volume                  445
_journal_year                    2016
_chemical_formula_sum            'C45 H77 Cl5 K2 N20 O23 Zn'
_chemical_formula_weight         1587.09
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.478(3)
_cell_length_b                   15.141(4)
_cell_length_c                   34.706(8)
_cell_measurement_temperature    293(2)
_cell_volume                     6032(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_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  0.0922
_diffrn_reflns_av_sigmaI/netI    0.1103
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            32023
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    0.866
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3296
_refine_diff_density_max         0.708
_refine_diff_density_min         -1.213
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_coef       0.00058(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     768
_refine_ls_number_reflns         9562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0708
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1087P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1745
_refine_ls_wR_factor_ref         0.1946
_reflns_number_gt                6075
_reflns_number_total             9562
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            K.cif
_cod_data_source_block           p
_cod_original_cell_volume        6032(2)
_cod_database_code               1542768