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_7247278
_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_moiety         'C7 H7 B O3'
_chemical_formula_sum            'C7 H7 B O3'
_chemical_formula_weight         149.94
_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   mixed
_audit_creation_date             2023-05-30
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2023-06-06 deposited with the CCDC.	2023-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.986(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.889(2)
_cell_length_b                   13.249(8)
_cell_length_c                   14.043(9)
_cell_measurement_reflns_used    1566
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.90
_cell_volume                     723.1(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.971
_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     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1591
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.515
_diffrn_reflns_theta_min         2.114
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_description       block
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0562
_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^)+(0.1200P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1779
_refine_ls_wR_factor_ref         0.1929
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1258
_reflns_number_total             1591
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00725a2.cif
_cod_data_source_block           20230530_0m_tw
_cod_depositor_comments
'Adding full bibliography for 7247278--7247279.cif.'
_cod_original_cell_volume        723.1(8)
_cod_database_code               7247278
_shelx_estimated_absorpt_t_max   0.984
_shelx_estimated_absorpt_t_min   0.980
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H1(0.076) H2(0.069) H6(0.063) H7(0.071) H8(0.058)
 Fixed X: H1(0.415927) H2(0.697355) H6(0.97179) H7(0.310604) H8(0.492312)
 Fixed Y: H1(0.667065) H2(0.785979) H6(0.841715) H7(0.508899) H8(0.468736)
 Fixed Z: H1(0.018224) H2(0.112691) H6(0.242999) H7(0.079382) H8(0.231852)
;
_shelx_res_checksum              50502
_shelx_shelxl_version_number     2016/6
_olex2_submission_special_instructions 'No special instructions were received'