Simultaneous discovery of chiral and achiral dyes: elucidating the optical functions of helical and flag-hinged boron tetradentate complexes.
Cui, Luxia; Furuta, Ryoji; Harada, Takunori; Konta, Takeru; Hoshino, Yu; Ono, Toshikazu; Dalton transactions (Cambridge, England : 2003) 53 (2024) 9183–9191; doi:10.1039/d4dt01172d

data_7715955
_publ_section_title
;
 Simultaneous discovery of chiral and achiral dyes: elucidating the
 optical functions of helical and flag-hinged boron tetradentate
 complexes.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9183
_journal_page_last               9191
_journal_paper_doi               10.1039/d4dt01172d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C24 H16 B4 F6 N6 O3'
_chemical_formula_sum            'C24 H16 B4 F6 N6 O3'
_chemical_formula_weight         593.67
_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             2023-02-20
_audit_creation_method
;
Olex2 1.5-ac5-020
(compiled 2021.11.16 svn.r5db059d7 for Rigaku Oxford Diffraction, GUI svn.r6430)
;
_audit_update_record
;
2023-12-28 deposited with the CCDC.	2024-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                89.215(3)
_cell_angle_beta                 85.014(4)
_cell_angle_gamma                79.567(3)
_cell_formula_units_Z            2
_cell_length_a                   8.4265(4)
_cell_length_b                   10.5693(4)
_cell_length_c                   13.8392(6)
_cell_measurement_reflns_used    5615
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      28.5700
_cell_measurement_theta_min      2.4550
_cell_volume                     1207.58(9)
_computing_cell_refinement       'CrysAlisPro 1.171.42.41a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.41a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.41a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(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 0.965
_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 -15.50   0.50    5.00    --  -24.17 128.00  81.00  169
  2  \w     21.00 101.00   0.50    5.00    --   24.64-128.00   7.00  160
  3  \w    -54.00  26.00   0.50    5.00    --  -24.17 -57.00-180.00  160
  4  \w     21.00  58.00   0.50    5.00    --  -24.17  19.00-120.00   74
  5  \w     21.00  58.00   0.50    5.00    --  -24.17  19.00  90.00   74
  6  \w     21.00  58.00   0.50    5.00    --  -24.17  19.00   0.00   74
  7  \w     21.00  58.00   0.50    5.00    --  -24.17  19.00  30.00   74
  8  \w     21.00  58.00   0.50    5.00    --  -24.17  19.00 120.00   74
  9  \w     21.00  58.00   0.50    5.00    --  -24.17  19.00-150.00   74
 10  \w     21.00  58.00   0.50    5.00    --  -24.17  19.00 150.00   74
 11  \w     21.00  58.00   0.50    5.00    --  -24.17  19.00-180.00   74
 12  \w    -28.00  20.50   0.50    5.00    --   24.64  77.00 120.00   97
 13  \w    -26.00  59.00   0.50    5.00    --   24.64  57.00-120.00  170
 14  \w      2.00  86.00   0.50    5.00    --   24.64 -99.00   0.00  168
 15  \w    -76.00 -17.00   0.50    5.00    --   24.64 -19.00 -90.00  118
 16  \w    -76.00 -17.00   0.50    5.00    --   24.64 -19.00-120.00  118
 17  \w    -28.00  20.50   0.50    5.00    --   24.64  77.00  60.00   97
 18  \w    -76.00 -17.00   0.50    5.00    --   24.64 -19.00 -60.00  118
 19  \w     21.00  46.00   0.50    5.00    --  -24.17  19.00  60.00   50
;
_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      0.0530830000
_diffrn_orient_matrix_UB_12      0.0034791000
_diffrn_orient_matrix_UB_13      0.0365512000
_diffrn_orient_matrix_UB_21      -0.0624176000
_diffrn_orient_matrix_UB_22      -0.0080636000
_diffrn_orient_matrix_UB_23      0.0361173000
_diffrn_orient_matrix_UB_31      0.0258107000
_diffrn_orient_matrix_UB_32      -0.0676702000
_diffrn_orient_matrix_UB_33      -0.0025323000
_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  0.049
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7777
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.451
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.41a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_description       plate
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.011
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         7777
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0633P)^2^+0.3239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1183
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6022
_reflns_number_total             7777
_reflns_threshold_expression     'I > 2\s(I)'
_twin_special_details
;
Component 2 rotated by -179.9947\% 
around [-0.00 -0.00 1.00] (reciprocal) or [-0.14 0.00 0.99] (direct)
;
_cod_data_source_file            d4dt01172d2.cif
_cod_data_source_block           ot2302d_twin1_hklf4
_cod_depositor_comments
'Adding full bibliography for 7715954--7715958.cif.'
_cod_database_code               7715955
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C11 H10 N O'
_chemical_oxdiff_usercomment     100
_shelx_estimated_absorpt_t_max   0.998
_shelx_estimated_absorpt_t_min   0.962
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.7444(8)
 0.2556(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24)
;
_shelx_res_checksum              12437
_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 1.398
_oxdiff_exptl_absorpt_empirical_full_min 0.468
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2