Substitution position regulating the excitation-dependent fluorescence–phosphorescence emission of formylphenylboronic acids for single-component white light and anticounterfeiting
Li, Guoyan; Yang, Xiaofeng; Miao, Jinling; Cui, Yu; Sun, Guoxin; Li, Yexin; CrystEngComm 25 (2023) 5479–5485; doi:10.1039/D3CE00725A

data_7247279
_publ_section_title
;
 Substitution position regulating the excitation-dependent
 fluorescence--phosphorescence emission of formylphenylboronic acids for
 single-component white light and anticounterfeiting
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              5479
_journal_page_last               5485
_journal_paper_doi               10.1039/D3CE00725A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C7 H7 B O3'
_chemical_formula_weight         149.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2023-06-06 deposited with the CCDC.	2023-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.691(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.750(7)
_cell_length_b                   3.8166(11)
_cell_length_c                   17.211(5)
_cell_measurement_reflns_used    1428
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.42
_cell_volume                     1463.4(7)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1499
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.451
_diffrn_reflns_theta_min         1.828
_exptl_absorpt_coefficient_mu    0.103
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0867P)^2^+0.3383P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1377
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1210
_reflns_number_total             1499
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00725a2.cif
_cod_data_source_block           2_0m_4
_cod_depositor_comments
'Adding full bibliography for 7247278--7247279.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7247279
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.981
_shelx_estimated_absorpt_t_max   0.988
_shelx_res_checksum              60463