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_7715956
_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 H14 B4 Br2 F8 N6 O2, C H2 Cl2'
_chemical_formula_sum            'C25 H16 B4 Br2 Cl2 F8 N6 O2'
_chemical_formula_weight         858.40
_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     dual
_audit_creation_date             2024-05-01
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2024-05-02 deposited with the CCDC.	2024-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.991(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.36860(10)
_cell_length_b                   18.9186(4)
_cell_length_c                   21.9266(4)
_cell_measurement_reflns_used    14011
_cell_measurement_temperature    100.03(11)
_cell_measurement_theta_max      75.8980
_cell_measurement_theta_min      3.0360
_cell_volume                     3054.80(9)
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (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      100.03(11)
_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 0.956
_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    -85.00 -60.00   0.50    0.05    --  -44.51 135.00 -98.00   50
  2  \w    -98.00 -73.00   0.50    0.12    -- -104.00 135.00 -98.00   50
  3  \w   -103.00 -65.00   0.50    0.12    -- -104.00  77.00 -60.00   76
  4  \w    -24.00  15.00   0.50    0.05    --  -44.51  19.00 -90.00   78
  5  \w    -23.00  34.00   0.50    0.05    --  -44.51  19.00-180.00  114
  6  \w   -131.00 -86.00   0.50    0.12    -- -104.00 -30.00 -90.00   90
  7  \w   -173.00-147.00   0.50    0.12    -- -104.00 -30.00 -90.00   52
  8  \w   -111.00 -80.00   0.50    0.05    --  -44.51-135.00-164.00   62
  9  \w   -146.00-120.00   0.50    0.12    -- -104.00-135.00-164.00   52
 10  \w   -122.00 -94.00   0.50    0.12    -- -104.00-134.00  15.00   56
 11  \w   -109.00 -69.00   0.50    0.05    --  -44.51-134.00  15.00   80
 12  \w    -33.00  25.00   0.50    0.05    --   44.51 -19.00 -30.00  116
 13  \w     41.00  73.00   0.50    0.12    --  108.18 -61.00  60.00   64
 14  \w     35.00  71.00   0.50    0.12    --  108.18 -61.00  30.00   72
 15  \w     38.00  91.00   0.50    0.12    --  108.18 -77.00-120.00  106
 16  \w     47.00  72.00   0.50    0.12    --  108.18 -61.00-120.00   50
 17  \w     38.00  66.00   0.50    0.12    --  108.18 -61.00-180.00   56
 18  \w     66.00 105.00   0.50    0.12    --  108.18 -94.00-150.00   78
 19  \w     41.00 119.00   0.50    0.12    --  108.18-135.00-164.00  156
 20  \w     52.00 102.00   0.50    0.05    --   44.51-135.00-164.00  100
 21  \w     54.00  80.00   0.50    0.05    --   44.51-134.00  15.00   52
 22  \w     74.00 105.00   0.50    0.12    --  108.18-134.00  15.00   62
 23  \w     90.00 177.00   0.50    0.12    --  108.18  61.00-180.00  174
 24  \w    101.00 126.00   0.50    0.12    --  108.18 135.00 -98.00   50
 25  \w     78.00 122.00   0.50    0.12    --  108.18 134.00  82.00   88
 26  \w     81.00 177.00   0.50    0.12    --  108.18  77.00 150.00  192
;
_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      0.0002472000
_diffrn_orient_matrix_UB_12      -0.0536833000
_diffrn_orient_matrix_UB_13      0.0528241000
_diffrn_orient_matrix_UB_21      0.0015558000
_diffrn_orient_matrix_UB_22      -0.0612283000
_diffrn_orient_matrix_UB_23      -0.0463293000
_diffrn_orient_matrix_UB_31      0.2091521000
_diffrn_orient_matrix_UB_32      0.0005068000
_diffrn_orient_matrix_UB_33      0.0027603000
_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  0.0335
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20800
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.273
_diffrn_reflns_theta_min         3.086
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.779
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (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    1.866
_exptl_crystal_description       plate
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.024
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0301
_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^)+(0.0465P)^2^+1.6156P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0830
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5518
_reflns_number_total             6127
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01172d2.cif
_cod_data_source_block           ot2405b_p-br-phboaph-dimer_auto
_cod_depositor_comments
'Adding full bibliography for 7715954--7715958.cif.'
_cod_database_code               7715956
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O B F Br'
_shelx_estimated_absorpt_t_max   0.874
_shelx_estimated_absorpt_t_min   0.406
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C20(H20), C21(H21), C23(H23), C24(H24)
;
_shelx_res_checksum              4095
_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 1.161
_oxdiff_exptl_absorpt_empirical_full_min 0.802