Luminescent halogen-substituted 2-(N-arylimino)pyrrolyl boron complexes: the internal heavy-atom effect.
Rodrigues, Ana I.; Krishnamoorthy, Paramasivam; Gomes, Clara S. B.; Carmona, Nicolas; Di Paolo, Roberto E.; Pander, Piotr; Pina, João; Sérgio Seixas de Melo, J; Dias, Fernando B.; Calhorda, Maria José; Maçanita, António L; Morgado, Jorge; Gomes, Pedro T.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 10185–10202; doi:10.1039/d0dt01845g

data_7704722
_publ_section_title
;
 Luminescent halogen-substituted 2-(N-arylimino)pyrrolyl boron complexes:
 the internal heavy-atom effect.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10185
_journal_page_last               10202
_journal_paper_doi               10.1039/d0dt01845g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C23  H18  B  N2  Br'
_chemical_formula_sum            'C23 H18 B Br N2'
_chemical_formula_weight         413.11
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-05-18 deposited with the CCDC.	2020-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                97.133(3)
_cell_angle_beta                 96.005(3)
_cell_angle_gamma                91.090(3)
_cell_formula_units_Z            8
_cell_length_a                   13.7466(7)
_cell_length_b                   15.6514(8)
_cell_length_c                   18.1015(9)
_cell_measurement_reflns_used    9439
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.28
_cell_measurement_theta_min      2.62
_cell_volume                     3841.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    SIR2018
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0883
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            56275
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.368
_diffrn_reflns_theta_min         1.953
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.150
_exptl_absorpt_correction_T_max  0.605
_exptl_absorpt_correction_T_min  0.480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.260
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     954
_refine_ls_number_reflns         19018
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0485P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1145
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11596
_reflns_number_total             19018
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01845g3.cif
_cod_data_source_block           4g
_cod_depositor_comments
'Adding full bibliography for 7704721--7704723.cif.'
_cod_database_code               7704722
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.480
_shelx_estimated_absorpt_t_max   0.605
_shelx_res_checksum              32573