Synthesis, Structures, and Solid-State Photoresponsive Color Change Behavior of Boronium Complexes Bearing a Pyridine-Imine, Diimine, or Pyridine-Ketone Bidentate Ligand
Yoshino, Junro; Hirono, Yoshito; Kaneda, Ayako; Hayashi, Naoto; Dalton Transactions  (2023) –; doi:10.1039/D3DT02332J

data_7714115
_publ_section_title
;
 Synthesis, Structures, and Solid-State Photoresponsive Color Change
 Behavior of Boronium Complexes Bearing a Pyridine-Imine, Diimine, or
 Pyridine-Ketone Bidentate Ligand
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02332J
_journal_year                    2023
_chemical_formula_moiety         'C21 H24 B F3 N2 O3 S'
_chemical_formula_sum            'C21 H24 B F3 N2 O3 S'
_chemical_formula_weight         452.30
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2022-06-03 deposited with the CCDC.	2023-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                71.120(5)
_cell_angle_beta                 75.442(5)
_cell_angle_gamma                75.444(5)
_cell_formula_units_Z            2
_cell_length_a                   10.0569(3)
_cell_length_b                   10.2766(3)
_cell_length_c                   10.9148(4)
_cell_measurement_reflns_used    8652
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.00
_cell_volume                     1015.14(7)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10088
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.469
_diffrn_reflns_theta_min         2.007
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.214
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             472.00
_exptl_crystal_size_max          0.442
_exptl_crystal_size_mid          0.345
_exptl_crystal_size_min          0.198
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4636
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1216
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3791
_reflns_number_total             4636
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d3dt02332j2.cif
_cod_data_source_block           piphbbnotf
_cod_original_cell_volume        1015.14(6)
_cod_database_code               7714115
_shelx_res_checksum              33919