Two-photon excitable boron complex based on tridentate imidazo[1,5-a]pyridine ligand for heavy-atom-free mitochondria-targeted photodynamic therapy
Hoshi, Keita; Itaya, Masami; Tahara, Koki; Matsumoto, Airi; Tabata, Atsuhi; Nagamune, Hideaki; Yoshida, Yasushi; Hase, Eiji; Minamikawa, Takeo; Yasui, Takeshi; Katayama, Tetsuro; Furube, Akihiro; Minagawa, Keiji; Imada, Yasushi; Yagishita, Fumitoshi; RSC Advances 11 (2021) 26403–26407; doi:10.1039/D1RA05059A

data_7243339
_publ_section_title
;
 Two-photon excitable boron complex based on tridentate
 imidazo[1,5-a]pyridine ligand for heavy-atom-free mitochondria-targeted
 photodynamic therapy
;
_journal_issue                   42
_journal_name_full               'RSC Advances'
_journal_page_first              26403
_journal_page_last               26407
_journal_paper_doi               10.1039/D1RA05059A
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C25.5 H17 B Cl N2 O2'
_chemical_formula_sum            'C25.5 H17 B Cl N2 O2'
_chemical_formula_weight         429.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-05-26 deposited with the CCDC.	2021-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 107.982(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.3434(3)
_cell_length_b                   14.0488(4)
_cell_length_c                   13.7721(4)
_cell_measurement_reflns_used    20744
_cell_measurement_temperature    94
_cell_measurement_theta_max      68.33
_cell_measurement_theta_min      3.15
_cell_volume                     2087.53(14)
_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    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_diffrn_ambient_temperature      94
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23244
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_min         4.432
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.829
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888.00
_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.084
_refine_diff_density_max         1.12
_refine_diff_density_min         -0.96
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     296
_refine_ls_number_reflns         3797
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0820
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0750P)^2^+4.9869P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1917
_refine_ls_wR_factor_ref         0.1983
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3338
_reflns_number_total             3797
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d1ra05059a2.cif
_cod_data_source_block           hoshi20210129
_cod_original_cell_volume        2087.53(13)
_cod_database_code               7243339
_shelx_res_checksum              67730