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_7715954
_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 F8 N6 O2'
_chemical_formula_sum            'C24 H16 B4 F8 N6 O2'
_chemical_formula_weight         615.67
_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_Hall           '-I 4bd 2c'
_space_group_name_H-M_alt        'I 41/a c d :2'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   18.9140(2)
_cell_length_b                   18.9140(2)
_cell_length_c                   27.7587(4)
_cell_measurement_reflns_used    9745
_cell_measurement_temperature    100.02(10)
_cell_measurement_theta_max      75.6680
_cell_measurement_theta_min      3.1860
_cell_volume                     9930.4(2)
_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      100.02(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 0.977
_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    -59.00 -33.00   0.50    0.64    -- -104.00  61.00-150.00   52
  2  \w   -113.00 -32.00   0.50    0.64    -- -104.00 128.00 -65.00  162
  3  \w    -65.00 -31.00   0.50    0.64    -- -104.00  77.00 -30.00   68
  4  \w     47.00 120.00   0.50    0.16    --   44.51 178.00-120.00  146
  5  \w     70.00 162.00   0.50    0.64    --  108.18  11.00  94.00  184
  6  \w     -7.00 124.00   0.50    0.16    --   44.51  11.00  94.00  262
  7  \w     40.00  73.00   0.50    0.64    --  108.18 -61.00  90.00   66
  8  \w     40.00  65.00   0.50    0.64    --  108.18 -61.00-120.00   50
  9  \w     81.00 111.00   0.50    0.64    --  108.18-125.00-180.00   60
 10  \w     43.00  71.00   0.50    0.64    --  108.18-125.00-180.00   56
;
_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      -0.0785835000
_diffrn_orient_matrix_UB_12      0.0179891000
_diffrn_orient_matrix_UB_13      0.0080566000
_diffrn_orient_matrix_UB_21      0.0184419000
_diffrn_orient_matrix_UB_22      0.0793342000
_diffrn_orient_matrix_UB_23      0.0011768000
_diffrn_orient_matrix_UB_31      -0.0110993000
_diffrn_orient_matrix_UB_32      0.0044064000
_diffrn_orient_matrix_UB_33      -0.0548668000
_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  0.0276
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            16042
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.976
_diffrn_reflns_theta_min         4.591
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.283
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71278
_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    1.647
_exptl_crystal_description       needle
_exptl_crystal_F_000             4960
_exptl_crystal_size_max          0.297
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.057
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2542
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0418
_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^)+(0.0720P)^2^+11.6293P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1270
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2359
_reflns_number_total             2542
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01172d2.cif
_cod_data_source_block           ot2405a_phboaph-dimer_auto
_cod_depositor_comments
'Adding full bibliography for 7715954--7715958.cif.'
_cod_original_cell_volume        9930.4(3)
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_database_code               7715954
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.930
_shelx_estimated_absorpt_t_min   0.702
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12)
;
_shelx_res_checksum              11002
_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 1.323
_oxdiff_exptl_absorpt_empirical_full_min 0.704