Turn-on exciplex fluorescence induced by complexation of nonfluorescent pentafluorinated dibenzoylmethanatoboron difluoride with benzene and its derivatives
Kononevich, Yuriy N.; Sazhnikov, Viacheslav A.; Belova, Anastasia S.; Korlyukov, Alexander A.; Volodin, Alexander D.; Safonov, Andrey A.; Yurasik, Georgy A.; Ionov, Dmitriy S.; Muzafarov, Aziz M.; New Journal of Chemistry 43 (2019) 13725–; doi:10.1039/C9NJ03722E

data_7058690
_publ_section_title
;
 Turn-on exciplex fluorescence induced by complexation of nonfluorescent
 pentafluorinated dibenzoylmethanatoboron difluoride with benzene and its
 derivatives
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13725
_journal_paper_doi               10.1039/C9NJ03722E
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C15 H6 B F7 O2'
_chemical_formula_sum            'C15 H6 B F7 O2'
_chemical_formula_weight         362.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-06-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-06-06 deposited with the CCDC.    2019-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.210(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.084(4)
_cell_length_b                   13.499(6)
_cell_length_c                   10.890(5)
_cell_measurement_reflns_used    1373
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.680
_cell_measurement_theta_min      2.498
_cell_volume                     1391.1(11)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       'three-circle diffractometer'
_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  0.0359
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8329
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.644
_diffrn_reflns_theta_min         2.375
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0495 before and 0.0421 after correction. The Ratio of minimum to maximum transmission is 0.8752. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_description       prism
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4170
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0502
_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^)+(0.0440P)^2^+0.2183P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1243
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2730
_reflns_number_total             4170
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj03722e2.cif
_cod_data_source_block           yuk25
_cod_depositor_comments          'Adding full bibliography for 7058690.cif.'
_cod_original_cell_volume        1391.1(10)
_cod_database_code               7058690
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.966
_shelx_estimated_absorpt_t_min   0.945
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H8(0.024) H11(0.026) H12(0.028) H13(0.03) H14(0.032) H15(0.029)
 Fixed X: H8(0.7511) H11(0.9563) H12(1.1856) H13(1.3787) H14(1.3426) H15(1.1134)
 Fixed Y: H8(0.6621) H11(0.5958) H12(0.5332) H13(0.6414) H14(0.8122) H15(0.8759)
 Fixed Z: H8(0.2911) H11(0.3999) H12(0.4821) H13(0.5458) H14(0.5239) H15(0.4464)
;
_shelx_res_checksum              20047
_olex2_submission_special_instructions 'No special instructions were received'