Efficient UV-matchable light-converting agent based on a space-conjugated di-triarylboron structure.
Wang, Zhen; Yang, Yuxuan; Fang, Luohan; Xie, Yangbin; Ma, Wenming; Zhang, Yahui; Sun, Chun-Lin; Zhang, Baoxin; Zhang, Xiaoxiang; Pan, Xiaobo; Chemical communications (Cambridge, England) 61 (2025) 11255–11258; doi:10.1039/d5cc02044a

data_7134685
_publ_section_title
;
 Efficient UV-matchable light-converting agent based on a space-conjugated
 di-triarylboron structure.
;
_journal_issue                   60
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11255
_journal_page_last               11258
_journal_paper_doi               10.1039/d5cc02044a
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C54 H55 B2 F'
_chemical_formula_sum            'C54 H55 B2 F'
_chemical_formula_weight         744.60
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc2lvgwt
_audit_creation_date             2024-08-20
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-12-09 deposited with the CCDC.	2025-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.6980(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.41890(10)
_cell_length_b                   21.0396(3)
_cell_length_c                   12.3265(2)
_cell_measurement_reflns_used    16676
_cell_measurement_temperature    297.68(10)
_cell_measurement_theta_max      77.0860
_cell_measurement_theta_min      2.1060
_cell_volume                     2180.98(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.68(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.969
_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    100.00 125.00   0.50    0.22    --  107.75  57.00 -90.00   50
  2  \w     94.00 153.00   0.50    0.22    --  107.75  57.00-150.00  118
  3  \w    148.00 173.00   0.50    0.22    --  107.75  57.00 -90.00   50
  4  \w     95.00 173.00   0.50    0.22    --  107.75  19.00 -60.00  156
  5  \w    148.00 174.00   0.50    0.22    --  107.75  57.00  30.00   52
  6  \w    131.00 166.00   0.50    0.22    --  107.75  19.00  60.00   70
  7  \w    101.00 129.00   0.50    0.22    --  107.75  57.00  30.00   56
  8  \w    -22.00  39.00   0.50    0.07    --   47.57 -37.00-150.00  122
  9  \w    -23.00  23.00   0.50    0.07    --   47.57 -19.00-120.00   92
 10  \w    -14.00  11.00   0.50    0.07    --   47.57 -19.00  30.00   50
 11  \w    -22.00  23.00   0.50    0.07    --   47.57 -19.00  60.00   90
 12  \w     41.00  67.00   0.50    0.22    --  107.75 -99.00  30.00   52
 13  \w     87.00 124.00   0.50    0.22    --  107.75-151.00  57.00   74
 14  \w     36.00 109.00   0.50    0.22    --  107.75-125.00 150.00  146
 15  \w     63.00  88.00   0.50    0.07    --   47.57-151.00  57.00   50
 16  \w     78.00 103.00   0.50    0.22    --  107.75-125.00 -90.00   50
 17  \w     36.00  67.00   0.50    0.22    --  107.75-125.00 -90.00   62
 18  \w     57.00 110.00   0.50    0.22    --  107.75-122.00-141.00  106
 19  \w     31.00  56.00   0.50    0.07    --   47.57-122.00-141.00   50
 20  \w     35.00 103.00   0.50    0.22    --  107.75 -77.00 -90.00  136
 21  \w     38.00  63.00   0.50    0.22    --  107.75 -57.00-180.00   50
 22  \w     35.00  63.00   0.50    0.22    --  107.75 -57.00 -90.00   56
 23  \w     38.00  63.00   0.50    0.22    --  107.75 -57.00-150.00   50
 24  \w     35.00  63.00   0.50    0.22    --  107.75 -57.00-120.00   56
 25  \w     40.00  87.00   0.50    0.22    --  107.75 -77.00   0.00   94
 26  \w     37.00  62.00   0.50    0.22    --  107.75 -57.00  60.00   50
 27  \w     35.00  62.00   0.50    0.22    --  107.75 -57.00  30.00   54
 28  \w     79.00 114.00   0.50    0.22    --  107.75 122.00 -59.00   70
 29  \w     61.00 119.00   0.50    0.22    --  107.75 151.00 101.00  116
 30  \w     61.00 108.00   0.50    0.07    --   47.57 151.00 101.00   94
 31  \w    -53.00 -27.00   0.50    0.22    -- -100.00  77.00 150.00   52
 32  \w    -69.00 -44.00   0.50    0.22    -- -100.00  57.00 150.00   50
 33  \w   -100.00 -63.00   0.50    0.22    -- -100.00  77.00 150.00   74
 34  \w    -62.00 -28.00   0.50    0.22    -- -100.00  57.00   0.00   68
 35  \w    -28.00  28.00   0.50    0.07    --  -47.57  19.00-120.00  112
 36  \w   -109.00 -51.00   0.50    0.22    -- -100.00  77.00 -60.00  116
 37  \w   -106.00 -62.00   0.50    0.22    -- -100.00 122.00 -59.00   88
 38  \w   -102.00 -75.00   0.50    0.07    --  -47.57 151.00 101.00   54
 39  \w   -130.00 -36.00   0.50    0.22    -- -100.00 151.00 101.00  188
 40  \w   -110.00 -66.00   0.50    0.22    -- -100.00 125.00  30.00   88
 41  \w    -57.00 -27.00   0.50    0.22    -- -100.00 125.00  30.00   60
 42  \w    -92.00 -21.00   0.50    0.07    --  -47.57 122.00 -59.00  142
 43  \w   -169.00 -87.00   0.50    0.22    -- -100.00 -19.00 120.00  164
 44  \w   -156.00-130.00   0.50    0.22    -- -100.00 -99.00  60.00   52
 45  \w   -124.00 -94.00   0.50    0.22    -- -100.00 -99.00  60.00   60
 46  \w   -139.00-114.00   0.50    0.22    -- -100.00-151.00  57.00   50
 47  \w   -118.00 -76.00   0.50    0.07    --  -47.57-151.00  57.00   84
 48  \w   -136.00-110.00   0.50    0.22    -- -100.00-122.00-141.00   52
 49  \w   -118.00 -33.00   0.50    0.07    --  -47.57 -57.00 -60.00  170
;
_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      -0.0360771000
_diffrn_orient_matrix_UB_12      0.0131388000
_diffrn_orient_matrix_UB_13      0.1193069000
_diffrn_orient_matrix_UB_21      0.0271462000
_diffrn_orient_matrix_UB_22      0.0715660000
_diffrn_orient_matrix_UB_23      -0.0180251000
_diffrn_orient_matrix_UB_31      -0.1775291000
_diffrn_orient_matrix_UB_32      0.0082427000
_diffrn_orient_matrix_UB_33      -0.0330965000
_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     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29852
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.426
_diffrn_reflns_theta_min         4.160
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
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    1.134
_exptl_crystal_description       needle
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4492
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0519
_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^)+(0.0937P)^2^+0.2415P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.1636
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3835
_reflns_number_total             4492
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc02044a2.cif
_cod_data_source_block           wangzhen-pxba_1124_auto
_cod_depositor_comments
'Adding full bibliography for 7134685--7134687.cif.'
_cod_database_code               7134685
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Others
 Fixed Sof: F1(0.3) F2(0.2) H4(0.8) H11(0.7)
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16), C18(H18), C21(H21),
 C24(H24), C26(H26)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C25(H25A,H25B,H25C), C27(H27B,H27A,H27C)
;
_shelx_res_checksum              24636
_shelx_hkl_checksum              61148
_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 2.819
_oxdiff_exptl_absorpt_empirical_full_min 0.460