Self-assemblies of anionic-unit-introduced anion-responsive π-electronic molecules
Maeda, Hiromitsu; Haketa, Yohei; Murata, Tomoki; Ohta, Eriko; Murata, Tai; Yasuda, Nobuhiro; Organic & Biomolecular Chemistry 19 (2021) 7369–7373; doi:10.1039/D1OB01094H

data_7158228
_publ_section_title
;
 Self-assemblies of anionic-unit-introduced anion-responsive \p-electronic
 molecules
;
_journal_issue                   34
_journal_name_full               'Organic &amp; Biomolecular Chemistry'
_journal_page_first              7369
_journal_page_last               7373
_journal_paper_doi               10.1039/D1OB01094H
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety
'C28 H30 N3, C17 H14 B F N2 O2, 0.833(C H2 Cl2), 1.334(Cl), 0.17(C H2)'
_chemical_formula_sum            'C46 H46 B Cl3 F N5 O2'
_chemical_formula_weight         837.04
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_audit_update_record
;
2021-05-29 deposited with the CCDC.	2021-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                88.109(9)
_cell_angle_beta                 76.917(5)
_cell_angle_gamma                87.736(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0150(8)
_cell_length_b                   11.0473(13)
_cell_length_c                   18.5628(16)
_cell_measurement_reflns_used    2047
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.1
_cell_measurement_theta_min      25.3
_cell_volume                     1998.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25109
_diffrn_reflns_theta_full        65.99
_diffrn_reflns_theta_max         65.99
_diffrn_reflns_theta_min         6.86
_exptl_absorpt_coefficient_mu    2.492
_exptl_absorpt_correction_T_max  0.9069
_exptl_absorpt_correction_T_min  0.5421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         6754
_refine_ls_number_restraints     174
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0679P)^2^+0.2646P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                5723
_reflns_number_total             6754
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1ob01094h2.cif
_cod_data_source_block           50319ri
_cod_depositor_comments
'Adding full bibliography for 7158218--7158229.cif.'
_cod_database_code               7158228