A highly efficient solution and solid state ESIPT fluorophore and its OLED application
Trannoy, Virgile; Léaustic, Anne; Gadan, Sophie; Guillot, Régis; Allain, Clémence; Clavier, Gilles; Mazerat, Sandra; Geffroy, Bernard; Yu, Pei; New Journal of Chemistry 45 (2021) 3014–3021; doi:10.1039/D0NJ05600F

data_7060263
_publ_section_title
;
 A highly efficient solution and solid state ESIPT fluorophore and its
 OLED application
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3014
_journal_page_last               3021
_journal_paper_doi               10.1039/D0NJ05600F
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C16 H16 N2 O6'
_chemical_formula_sum            'C16 H16 N2 O6'
_chemical_formula_weight         332.31
_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'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2020-05-19 deposited with the CCDC.	2021-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.453(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3814(6)
_cell_length_b                   11.6206(5)
_cell_length_c                   8.1169(3)
_cell_measurement_reflns_used    5435
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      30.57
_cell_measurement_theta_min      2.17
_cell_volume                     1508.79(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15738
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.642
_diffrn_reflns_theta_min         2.166
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.9461
_exptl_absorpt_correction_T_min  0.8779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_description       needle
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         2310
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0621P)^2^+0.9885P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1249
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1743
_reflns_number_total             2310
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj05600f2.cif
_cod_data_source_block           BP(OH)2DCEt2
_cod_depositor_comments          'Adding full bibliography for 7060263.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7060263
_shelx_estimated_absorpt_t_min   0.977
_shelx_estimated_absorpt_t_max   0.991
_shelxl_version_number           2013-4
_shelx_res_checksum              13899