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_4119249
_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_moiety
'2(C11 H5 B F6 N2 O2), 2(C13 H22 N), 2(Cl), 3(H2 O)'
_chemical_formula_sum            'C24 H30 B Cl F6 N3 O3.5'
_chemical_formula_weight         576.77
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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                 114.7240(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.1495(4)
_cell_length_b                   16.7800(3)
_cell_length_c                   16.4444(3)
_cell_measurement_reflns_used    12219
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.22
_cell_measurement_theta_min      2.96
_cell_volume                     5300.97(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID II'
_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  0.0914
_diffrn_reflns_av_sigmaI/netI    0.0630
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25929
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_diffrn_reflns_theta_min         3.50
_exptl_absorpt_coefficient_mu    1.966
_exptl_absorpt_correction_T_max  0.8276
_exptl_absorpt_correction_T_min  0.4397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;Higashi, T. (1995). 
 Program for Absorption Correction.
 Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_description       prism
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         4839
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0486
_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^)+(0.0739P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1318
_reflns_number_gt                3870
_reflns_number_total             4839
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja312214a_si_002_2.cif
_cod_data_source_block           0117ma
_cod_original_formula_sum        'C24 H30 B Cl F6 N3 O3.50'
_cod_database_code               4119249