The non-templated empty cavity and its selective anion binding despite having similar shapes
Kim, Kwan Mook; Kim, Ki-Hyun; Kang, Tae Yi; Park, Jung Su; Song, Rita; Jun, Moo-Jin; Chemical Communications  (2003) 1410–; doi:10.1039/b302648e

data_7103708
_publ_section_title
;
 The non-templated empty cavity and its selective anion binding despite
 having similar shapes
;
_journal_issue                   12
_journal_name_full               'Chemical Communications'
_journal_page_first              1410
_journal_paper_doi               10.1039/b302648e
_journal_year                    2003
_chemical_formula_moiety         '[[{(dach)Pt(dteym)}2Cu]2][OTf]4'
_chemical_formula_sum            'C70 H118 Cu2 F12 N8 O33 Pt4 S12'
_chemical_formula_weight         3119.88
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 111.450(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.6281(11)
_cell_length_b                   19.8478(7)
_cell_length_c                   21.0157(6)
_cell_measurement_temperature    210(2)
_cell_volume                     11890.6(7)
_computing_molecular_graphics    platon
_computing_publication_material  MS-Word
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      210(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Noniuc kappa CCD'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12926
_diffrn_reflns_theta_full        27.27
_diffrn_reflns_theta_max         27.27
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    5.338
_exptl_absorpt_correction_T_max  0.5220
_exptl_absorpt_correction_T_min  0.2567
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6112
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.732
_refine_diff_density_min         -2.457
_refine_diff_density_rms         0.208
_refine_ls_extinction_coef       0.00010(3)
_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   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         12926
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0800
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1137P)^2^+237.2549P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2065
_refine_ls_wR_factor_ref         0.2325
_reflns_number_gt                9366
_reflns_number_total             12926
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b302648e.txt
_cod_data_source_block           2.(OTf)4
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7103708