Structural and mechanistic studies of excitation- and temperature-tunable multicolor luminescence of triarylborane
Xie, Yangbin; Dai, Songshan; Wang, Yue; Wang, Xi; Sun, Ying; Ju, Zhenghua; Fang, Ran; Zhang, Baoxin; Wu, Jincai; Zhang, Xiaoxiang; Pan, Xiaobo; CrystEngComm 25 (2023) 2204–2212; doi:10.1039/D2CE01590K

data_7246410
_publ_section_title
;
 Structural and mechanistic studies of excitation- and temperature-tunable
 multicolor luminescence of triarylborane
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2204
_journal_page_last               2212
_journal_paper_doi               10.1039/D2CE01590K
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C32 H30 B Br'
_chemical_formula_sum            'C32 H30 B Br'
_chemical_formula_weight         505.32
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2023-02-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-03-01 deposited with the CCDC.	2023-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                71.773(2)
_cell_angle_beta                 81.625(2)
_cell_angle_gamma                81.167(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3313(3)
_cell_length_b                   12.1551(3)
_cell_length_c                   12.7667(3)
_cell_measurement_reflns_used    7386
_cell_measurement_temperature    275.5(3)
_cell_measurement_theta_max      75.0720
_cell_measurement_theta_min      3.6280
_cell_volume                     1351.70(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      275.5(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9326
_diffrn_measured_fraction_theta_max 0.9326
_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     11.00  36.00   0.50    0.05    --   42.80-111.00   8.00   50
  2  \w     36.00  95.00   0.50    0.06    --  109.26-111.00   8.00  118
  3  \w     80.00 105.00   0.50    0.06    --  109.26 -94.00  60.00   50
  4  \w     36.00 102.00   0.50    0.06    --  109.26 -77.00   0.00  132
  5  \w     36.00  67.00   0.50    0.06    --  109.26 -61.00  60.00   62
  6  \w    -14.00  15.00   0.50    0.05    --   42.80 -19.00 120.00   58
  7  \w    -37.00  17.00   0.50    0.05    --   42.80 -19.00  90.00  108
  8  \w     81.00 170.00   0.50    0.06    --  109.26  77.00 120.00  178
  9  \w     89.00 114.00   0.50    0.06    --  109.26 111.00 101.00   50
 10  \w     66.00 169.00   0.50    0.06    --  109.26  15.00 -90.00  206
 11  \w     56.00  82.00   0.50    0.06    --  109.26 -94.00-150.00   52
 12  \w     38.00  77.00   0.50    0.06    --  109.26 -94.00-180.00   78
 13  \w     43.00  98.00   0.50    0.06    --  109.26 -77.00-120.00  110
 14  \w     39.00 103.00   0.50    0.06    --  109.26 -77.00-180.00  128
 15  \w    -33.00  23.00   0.50    0.05    --   42.80 -19.00-150.00  112
 16  \w    -45.00  32.00   0.50    0.05    --  -42.80  37.00   0.00  154
 17  \w    -51.00 -25.00   0.50    0.06    -- -100.00  45.00  60.00   52
 18  \w    -60.00  29.00   0.50    0.05    --  -42.80  57.00  90.00  178
 19  \w    -52.00 -25.00   0.50    0.06    -- -100.00  45.00 150.00   54
 20  \w    -87.00 -50.00   0.50    0.05    --  -42.80 111.00 101.00   74
 21  \w   -104.00 -53.00   0.50    0.06    -- -100.00 -15.00  30.00  102
 22  \w    -54.00 -25.00   0.50    0.06    -- -100.00  45.00 -30.00   58
 23  \w    -54.00 -29.00   0.50    0.06    -- -100.00  45.00 -60.00   50
 24  \w    -53.00 -28.00   0.50    0.06    -- -100.00 125.00-120.00   50
 25  \w    -51.00 -24.00   0.50    0.06    -- -100.00  45.00-150.00   54
 26  \w    -60.00 -34.00   0.50    0.06    -- -100.00 125.00   0.00   52
 27  \w   -107.00 -54.00   0.50    0.06    -- -100.00 111.00 101.00  106
 28  \w   -111.00 -26.00   0.50    0.06    -- -100.00 125.00 120.00  170
 29  \w   -108.00 -82.00   0.50    0.06    -- -100.00 125.00 150.00   52
 30  \w   -111.00 -79.00   0.50    0.06    -- -100.00 125.00   0.00   64
 31  \w   -111.00 -26.00   0.50    0.06    -- -100.00 125.00 -90.00  170
 32  \w   -112.00 -81.00   0.50    0.06    -- -100.00 125.00-120.00   62
 33  \w   -138.00-109.00   0.50    0.06    -- -100.00 -15.00  30.00   58
 34  \w   -153.00 -71.00   0.50    0.06    -- -100.00 -77.00  90.00  164
 35  \w   -140.00 -97.00   0.50    0.06    -- -100.00-111.00   8.00   86
 36  \w   -112.00 -87.00   0.50    0.05    --  -42.80-179.00 120.00   50
 37  \w   -116.00 -29.00   0.50    0.05    --  -42.80 -77.00-120.00  174
 38  \w   -137.00 -79.00   0.50    0.06    -- -100.00 -45.00-150.00  116
 39  \w   -172.00-146.00   0.50    0.06    -- -100.00 -15.00  30.00   52
 40  \w   -175.00-150.00   0.50    0.06    -- -100.00 -45.00-150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1219581000
_diffrn_orient_matrix_UB_12      0.0073308000
_diffrn_orient_matrix_UB_13      -0.0721111000
_diffrn_orient_matrix_UB_21      0.1132443000
_diffrn_orient_matrix_UB_22      0.0119549000
_diffrn_orient_matrix_UB_23      -0.1024213000
_diffrn_orient_matrix_UB_31      0.0228550000
_diffrn_orient_matrix_UB_32      -0.1335934000
_diffrn_orient_matrix_UB_33      0.0250324000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14216
_diffrn_reflns_theta_full        76.2761
_diffrn_reflns_theta_max         76.28
_diffrn_reflns_theta_min         3.66
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.181
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.2414
_exptl_crystal_description       block
_exptl_crystal_F_000             523.8401
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.4929
_refine_diff_density_min         -0.5797
_refine_diff_density_rms         0.0646
_refine_ls_d_res_high            0.7936
_refine_ls_d_res_low             12.0604
_refine_ls_goodness_of_fit_ref   1.0415
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    48
_refine_ls_number_parameters     313
_refine_ls_number_reflns         5284
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0415
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.0057
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0990P)^2^+0.1537P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1549
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              14
_reflns_limit_k_min              -13
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                4308
_reflns_number_total             5284
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2ce01590k2.cif
_cod_data_source_block           xieybyb_0330_6_300K
_cod_depositor_comments
'Adding full bibliography for 7246404--7246410.cif.'
_cod_database_code               7246410
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14),
 C17(H17), C19(H19), C26(H26), C28(H28)
2.b Idealised Me refined as rotating group:
 C21(H21a,H21b,H21c), C22(H22a,H22b,H22c), C23(H23a,H23b,H23c), C30(H30a,H30b,
 H30c), C31(H31a,H31b,H31c), C32(H32a,H32b,H32c)
;
_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 2.429
_oxdiff_exptl_absorpt_empirical_full_min 0.584