Synthesis, photophysical and electrochemical properties of novel and highly fluorescent difluoroboron flavanone β-diketonate complexes
Paez, Elida Betania Ariza; Curcio, Sergio; Neme, Natália P.; Matos, Matheus J. S.; Correa, Rodrigo S.; Pereira, Fabio Junio; Hilário, Flaviane Francisco; Cazati, Thiago; Taylor, Jason Guy; New Journal of Chemistry 44 (2020) 14615–14631; doi:10.1039/D0NJ03525D

data_7059862
_publ_section_title
;
 Synthesis, photophysical and electrochemical properties of novel and
 highly fluorescent difluoroboron flavanone \b-diketonate complexes
;
_journal_issue                   34
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14615
_journal_page_last               14631
_journal_paper_doi               10.1039/D0NJ03525D
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C20 H13 B F2 O3 S'
_chemical_formula_sum            'C20 H13 B F2 O3 S'
_chemical_formula_weight         382.17
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_creation_date             2020-02-02T22:07:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-04-10 deposited with the CCDC.	2020-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.599(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1117(5)
_cell_length_b                   18.9112(6)
_cell_length_c                   10.1323(5)
_cell_measurement_reflns_used    109955
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      67.684
_cell_measurement_theta_min      4.677
_cell_measurement_wavelength     1.54184
_cell_volume                     1717.07(16)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1003213000
_diffrn_orient_matrix_UB_12      -0.0034538000
_diffrn_orient_matrix_UB_13      -0.0322793000
_diffrn_orient_matrix_UB_21      -0.0091402000
_diffrn_orient_matrix_UB_22      0.0378384000
_diffrn_orient_matrix_UB_23      -0.0001047000
_diffrn_orient_matrix_UB_31      -0.0025321000
_diffrn_orient_matrix_UB_32      0.0010419000
_diffrn_orient_matrix_UB_33      -0.1038981000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1595
_diffrn_reflns_av_unetI/netI     0.045
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22177
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         87.018
_diffrn_reflns_theta_min         4.677
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.033
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.0017(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     302
_refine_ls_number_reflns         3526
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0689
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0828P)^2^+1.1168P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1871
_refine_ls_wR_factor_ref         0.219
_reflns_Friedel_coverage         0
_reflns_number_gt                2848
_reflns_number_total             3526
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj03525d10.cif
_cod_data_source_block           ebo19_cu
_cod_depositor_comments
;Adding full bibliography for 7059862.cif.

 Adding full bibliography for 7059862.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7059862
_shelx_shelxl_version_number     2018/3