Ion-Pairing Assemblies Comprising Anion Complexes of π-Extended Anion-Responsive Molecules.
Sugiura, Shinya; Matsuda, Wakana; Zhang, Wanying; Seki, Shu; Yasuda, Nobuhiro; Maeda, Hiromitsu; The Journal of organic chemistry 84 (2019) 8886–8898; doi:10.1021/acs.joc.9b00754

data_4034154
_publ_section_title
;
 Ion-Pairing Assemblies Comprising Anion Complexes of \p-Extended
 Anion-Responsive Molecules.
;
_journal_issue                   14
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              8886
_journal_page_last               8898
_journal_paper_doi               10.1021/acs.joc.9b00754
_journal_volume                  84
_journal_year                    2019
_chemical_formula_moiety         'C35 H25 B F2 N2 O2, C16 H36 N, Cl, H2 O'
_chemical_formula_sum            'C51 H63 B Cl F2 N3 O3'
_chemical_formula_weight         850.30
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                107.238(7)
_cell_angle_beta                 105.281(7)
_cell_angle_gamma                103.689(7)
_cell_formula_units_Z            2
_cell_length_a                   10.0677(18)
_cell_length_b                   15.210(3)
_cell_length_c                   16.893(3)
_cell_measurement_reflns_used    17856
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.396
_cell_measurement_theta_min      1.336
_cell_volume                     2239.9(7)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       RAPID-AUTO
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Mercury CCD2'
_diffrn_measurement_method       \w
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7022
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_av_unetI/netI     0.1088
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17850
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.396
_diffrn_reflns_theta_max         24.396
_diffrn_reflns_theta_min         1.336
_diffrn_source                   'synchrotron radiation SPring-8 BL02B1'
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (T.Higashi, 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_description       block
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         7592
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0865P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1696
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4903
_reflns_number_total             7592
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo9b00754_si_002.cif
_cod_data_source_block           04_3aCl-TBA
_cod_database_code               4034154
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.986
_shelx_estimated_absorpt_t_max   0.986
_shelx_res_checksum              71973
_shelx_hkl_checksum              8571