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_7134687
_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 H52 B2 F4'
_chemical_formula_sum            'C54 H52 B2 F4'
_chemical_formula_weight         798.57
_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_block_doi                 10.5517/ccdc.csd.cc2kcsf5
_audit_creation_date             2024-01-20
_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                73.047(6)
_cell_angle_beta                 76.892(5)
_cell_angle_gamma                77.113(6)
_cell_formula_units_Z            1
_cell_length_a                   8.8671(4)
_cell_length_b                   9.2255(8)
_cell_length_c                   14.6132(9)
_cell_measurement_reflns_used    6786
_cell_measurement_temperature    303.15(10)
_cell_measurement_theta_max      30.7160
_cell_measurement_theta_min      2.3320
_cell_volume                     1097.76(13)
_computing_cell_refinement       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      303.15(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.798
_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    -17.00  68.00   0.50    6.60    --   -6.24  22.00 -47.00  170
  2  \w    -76.00 -22.00   0.50    6.60    --   -6.24 -22.00 146.00  108
  3  \w      3.00  29.00   0.50    6.60    --    3.89 -99.00 150.00   52
  4  \w     25.00  55.00   0.50    6.60    --    3.89  37.00 -30.00   60
  5  \w    -18.00  36.00   0.50    6.60    --    3.89 -99.00 -60.00  108
  6  \w    -78.00   9.00   0.50    6.60    --   -6.24 -57.00 120.00  174
  7  \w    -65.00  -3.00   0.50    6.60    --   -6.24 -57.00   0.00  124
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0235708000
_diffrn_orient_matrix_UB_12      -0.0745546000
_diffrn_orient_matrix_UB_13      -0.0081263000
_diffrn_orient_matrix_UB_21      -0.0747702000
_diffrn_orient_matrix_UB_22      0.0041683000
_diffrn_orient_matrix_UB_23      -0.0113247000
_diffrn_orient_matrix_UB_31      0.0282235000
_diffrn_orient_matrix_UB_32      0.0327632000
_diffrn_orient_matrix_UB_33      -0.0496033000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.798
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15740
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.798
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.047
_diffrn_reflns_theta_min         2.341
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
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    1.208
_exptl_crystal_description       block
_exptl_crystal_F_000             422
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         5607
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0496
_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^)+(0.0826P)^2^+0.1017P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.1546
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4058
_reflns_number_total             5607
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc02044a2.cif
_cod_data_source_block           wangzhen-bf4_auto
_cod_depositor_comments
'Adding full bibliography for 7134685--7134687.cif.'
_cod_original_cell_volume        1097.76(14)
_cod_database_code               7134687
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.992
_shelx_estimated_absorpt_t_min   0.977
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J), C00L(H00L),
 C00N(H00N), C00O(H00O)
1.b Idealised Me refined as rotating group:
 C00K(H00A,H00C,H00D), C00Q(H00E,H00F,H00K), C00R(H00M,H00P,H00Q), C00S(H00R,
 H00S,H00T), C00T(H00U,H00V,H00W), C00U(H00X,H00Y,H)
;
_shelx_res_checksum              64922
_shelx_hkl_checksum              26716
_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 1.218
_oxdiff_exptl_absorpt_empirical_full_min 0.851