Elucidation of a detection mechanism of a fluorescent sensor based on photo-induced electron transfer for water
Fumoto, Takuma; Imato, Keiichi; Ooyama, Yousuke; New Journal of Chemistry 46 (2022) 21037–21046; doi:10.1039/D2NJ04153G

data_7061973
_publ_section_title
;
 Elucidation of a detection mechanism of a fluorescent sensor based on
 photo-induced electron transfer for water
;
_journal_issue                   44
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              21037
_journal_page_last               21046
_journal_paper_doi               10.1039/D2NJ04153G
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C24 H21 B N2 O2'
_chemical_formula_weight         380.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2022-07-26 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.3580(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7784(15)
_cell_length_b                   10.4451(12)
_cell_length_c                   15.3432(18)
_cell_measurement_reflns_used    6435
_cell_measurement_temperature    173.(2)
_cell_measurement_theta_max      27.7228
_cell_measurement_theta_min      2.3832
_cell_volume                     1983.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'APEX2(Bruker AXS)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'XSHELL V6.3.1(Bruker AXS)'
_computing_publication_material  'Generate Report (Bruker AXS)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'multilayered conforcal mirror'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23781
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.65
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Bruker Turbo X-ray Source'
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4786
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0426
_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^)+(0.0418P)^2^+0.9172P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1045
_reflns_number_gt                3874
_reflns_number_total             4786
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj04153g2.cif
_cod_data_source_block           20190121TF-2
_cod_depositor_comments          'Adding full bibliography for 7061973.cif.'
_cod_database_code               7061973
_shelx_res_checksum              98739