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_7134686
_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         '2(C H Cl3), C54 H54 B2 F2'
_chemical_formula_sum            'C56 H56 B2 Cl6 F2'
_chemical_formula_weight         1001.32
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2lvgxv
_audit_creation_date             2024-03-01
_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                64.065(5)
_cell_angle_beta                 78.326(4)
_cell_angle_gamma                88.076(4)
_cell_formula_units_Z            1
_cell_length_a                   8.5609(4)
_cell_length_b                   12.6510(6)
_cell_length_c                   13.4008(7)
_cell_measurement_reflns_used    7339
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      30.6570
_cell_measurement_theta_min      1.7800
_cell_volume                     1275.71(12)
_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 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.792
_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  28.00   0.50    1.53    --    3.89 -99.00 -30.00   90
  2  \w    -77.00 -16.00   0.50    1.53    --   -6.24 -57.00   0.00  122
  3  \w    -67.00   7.00   0.50    1.53    --   -6.24 -57.00  90.00  148
  4  \w     -5.00  21.00   0.50    1.53    --    3.89 -99.00 150.00   52
  5  \w     -4.00  59.00   0.50    1.53    --   -6.24  57.00  30.00  126
  6  \w    -75.00   6.00   0.50    1.53    --   -6.24 -37.00-150.00  162
;
_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      0.0434040000
_diffrn_orient_matrix_UB_12      0.0125183000
_diffrn_orient_matrix_UB_13      -0.0553577000
_diffrn_orient_matrix_UB_21      -0.0204293000
_diffrn_orient_matrix_UB_22      0.0594960000
_diffrn_orient_matrix_UB_23      -0.0193959000
_diffrn_orient_matrix_UB_31      0.0698884000
_diffrn_orient_matrix_UB_32      0.0143413000
_diffrn_orient_matrix_UB_33      0.0134687000
_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  0.0632
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.792
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15415
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.792
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.894
_diffrn_reflns_theta_min         1.728
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.381
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45455
_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    1.303
_exptl_crystal_description       plate
_exptl_crystal_F_000             522
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.572
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.246
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         6389
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.250
_refine_ls_R_factor_all          0.1337
_refine_ls_R_factor_gt           0.1046
_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^)+(0.2000P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3064
_refine_ls_wR_factor_ref         0.3350
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4330
_reflns_number_total             6389
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc02044a2.cif
_cod_data_source_block           wz_bf2_auto
_cod_depositor_comments
'Adding full bibliography for 7134685--7134687.cif.'
_cod_database_code               7134686
_shelxl_version_number           2013-2
_shelx_estimated_absorpt_t_max   0.963
_shelx_estimated_absorpt_t_min   0.894
_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. Restrained distances
 Cl11-C00X \\sim Cl02-C00X
 with sigma of 0.02
 Cl03-C00X \\sim Cl1-C00X
 with sigma of 0.02
3. Others
 Fixed Sof: Cl02(0.5) Cl03(0.5) Cl1(0.5) Cl11(0.5)
4.a Ternary CH refined with riding coordinates:
 C00X(H00Z)
4.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C00C(H00C), C00E(H00E), C00F(H00F), C00I(H00I), C00J(H00J),
 C00L(H00L), C00M(H00M), C00Q(H00Q)
4.c Idealised Me refined as rotating group:
 C00P(H00A,H00B,H00D), C00R(H00G,H00H,H00K), C00S(H00N,H00O,H00P), C00T(H00R,
 H00S,H00T), C00U(H00U,H00V,H00W), C00V(H00X,H00Y,H)
;
_shelx_res_checksum              66158
_shelx_hkl_checksum              53408
_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 1.888
_oxdiff_exptl_absorpt_empirical_full_min 0.433