Highly emissive boron-α-thioimidinates: substituent control of photophysics and charge transport properties.
Murali, Anna Chandrasekar; Raj, Ankit; Veerapathiran, Sabari; Senanayak, Satyaprasad P.; Venkatasubbaiah, Krishnan; Chandrasekhar, Vadapalli; Chemical communications (Cambridge, England) 61 (2025) 18396–18399; doi:10.1039/d5cc05332c

data_7135093
_publ_section_title
;
 Highly emissive boron-&#x3b1;-thioimidinates: substituent control of
 photophysics and charge transport properties.
;
_journal_issue                   93
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              18396
_journal_page_last               18399
_journal_paper_doi               10.1039/d5cc05332c
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C38 H20 B F10 N3 S, 1[CH2Cl2]'
_chemical_formula_sum            'C39 H22 B Cl2 F10 N3 S'
_chemical_formula_weight         836.36
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-12-10
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-09-11 deposited with the CCDC.	2025-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                95.3010(10)
_cell_angle_beta                 106.618(2)
_cell_angle_gamma                113.936(2)
_cell_formula_units_Z            2
_cell_length_a                   12.0186(2)
_cell_length_b                   12.5059(2)
_cell_length_c                   13.7414(2)
_cell_measurement_reflns_used    17924
_cell_measurement_temperature    100.06(10)
_cell_measurement_theta_max      30.4590
_cell_measurement_theta_min      2.6960
_cell_volume                     1756.94(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.06(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     16.00  41.00   0.50    7.53    --   11.00  57.00  12.00   50
  2  \w    -43.00 -18.00   0.50    7.53    --   11.00 -57.00-129.00   50
  3  \w     18.00  43.00   0.50    7.53    --  -11.50  57.00  12.00   50
  4  \w   -100.00 -21.00   0.50    7.53    --  -11.50 -57.00-129.00  158
  5  \w     51.00  99.00   0.50    7.53    --   11.00  77.00  30.00   96
  6  \w    -11.00  52.00   0.50    7.53    --   11.00 -38.00  90.00  126
  7  \w    -63.00   8.00   0.50    7.53    --  -11.50 -77.00-150.00  142
  8  \w   -100.00   3.00   0.50    7.53    --  -11.50 -57.00 -60.00  206
  9  \w   -100.00  77.00   0.50    7.53    --  -11.50 -19.00 -30.00  354
 10  \w     41.00  66.00   0.50    7.53    --  -11.50  57.00-120.00   50
 11  \w    -38.00 -13.00   0.50    7.53    --  -11.50  19.00  30.00   50
 12  \w    -96.00 -71.00   0.50    7.53    --  -11.50  19.00  30.00   50
 13  \w      8.00  34.00   0.50    7.53    --  -11.50  19.00  30.00   52
 14  \w    -63.00  29.00   0.50    7.53    --  -11.50 -82.00  90.00  184
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0687306000
_diffrn_orient_matrix_UB_12      -0.0345144000
_diffrn_orient_matrix_UB_13      -0.0199163000
_diffrn_orient_matrix_UB_21      0.0053313000
_diffrn_orient_matrix_UB_22      -0.0399834000
_diffrn_orient_matrix_UB_23      0.0323947000
_diffrn_orient_matrix_UB_31      -0.0044536000
_diffrn_orient_matrix_UB_32      0.0359436000
_diffrn_orient_matrix_UB_33      0.0403716000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41243
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.574
_diffrn_reflns_theta_min         2.701
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.334
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_description       plate
_exptl_crystal_F_000             844
_exptl_crystal_preparation       Dichloromethane/n-hexane
_exptl_crystal_recrystallization_method 'slow evaporation'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.0037(7)
_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   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         9810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0186P)^2^+3.3600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1394
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8275
_reflns_number_total             9810
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc05332c2.cif
_cod_data_source_block           vc2115
_cod_depositor_comments
'Adding full bibliography for 7135092--7135095.cif.'
_cod_database_code               7135093
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHNSBF
_shelx_estimated_absorpt_t_max   0.961
_shelx_estimated_absorpt_t_min   0.949
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C13(H13), C11(H11), C14(H14), C10(H10), C4(H4), C7(H7), C5(H5),
 C26(H26), C8(H8), C16(H16), C6(H6), C20(H20), C17(H17), C19(H19), C22(H22),
 C18(H18), C23(H23), C24(H24), C25(H25)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              55686
_shelx_hkl_checksum              50128
_shelx_fab_checksum              79152
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.992
_oxdiff_exptl_absorpt_empirical_full_min 0.577