Cation Modules as Building Blocks Forming Supramolecular Assemblies with Planar Receptor-Anion Complexes
Bin Dong; Tsuneaki Sakurai; Yoshihito Honsho; Shu Seki; Hiromitsu Maeda; Journal of the American Chemical Society 135 (2013) 1284–1287; doi:10.1021/ja312214a

data_4119248
_publ_section_title
;
 Cation Modules as Building Blocks Forming Supramolecular Assemblies with
 Planar Receptor-Anion Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1284
_journal_page_last               1287
_journal_paper_doi               10.1021/ja312214a
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C30 H43 B Cl F2 N3 O2'
_chemical_formula_weight         561.93
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_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
_cell_angle_alpha                84.4633(17)
_cell_angle_beta                 86.7504(17)
_cell_angle_gamma                85.1185(16)
_cell_formula_units_Z            1
_cell_length_a                   8.5203(2)
_cell_length_b                   9.0253(3)
_cell_length_c                   9.8139(3)
_cell_measurement_temperature    93(2)
_cell_volume                     747.53(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_sigmaI/netI    0.1108
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7733
_diffrn_reflns_theta_full        65.96
_diffrn_reflns_theta_max         65.96
_diffrn_reflns_theta_min         4.53
_exptl_absorpt_coefficient_mu    1.489
_exptl_absorpt_correction_T_max  0.7550
_exptl_absorpt_correction_T_min  0.6636
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       prism
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.21(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         4226
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0621
_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^)+(0.0594P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1521
_reflns_number_gt                3210
_reflns_number_total             4226
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja312214a_si_002_1.cif
_cod_data_source_block           11208mae
_cod_database_code               4119248