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_7715958
_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 F6 N6 O3'
_chemical_formula_sum            'C24 H14 B4 Br2 F6 N6 O3'
_chemical_formula_weight         751.47
_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             2022-11-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-12-28 deposited with the CCDC.	2024-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                91.309(14)
_cell_angle_beta                 91.058(14)
_cell_angle_gamma                99.216(13)
_cell_formula_units_Z            2
_cell_length_a                   8.1074(11)
_cell_length_b                   10.5772(17)
_cell_length_c                   15.807(3)
_cell_measurement_reflns_used    1078
_cell_measurement_temperature    123
_cell_measurement_theta_max      23.2870
_cell_measurement_theta_min      2.8140
_cell_volume                     1337.3(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.32e (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32e (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32e (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      123
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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    -74.00 119.00   1.00   76.10    --   30.00  54.00 120.00  193
  2  \w    -74.00 119.00   1.00   76.10    --   30.00  54.00   0.00  193
  3  \w      7.00  34.00   1.00   76.10    --   30.00  54.00   0.00   27
  4  \w    -70.00  31.00   1.00   76.10    --   30.00  54.00-120.00  101
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0878258000
_diffrn_orient_matrix_UB_12      0.0094745000
_diffrn_orient_matrix_UB_13      0.0070333000
_diffrn_orient_matrix_UB_21      -0.0113084000
_diffrn_orient_matrix_UB_22      0.0130593000
_diffrn_orient_matrix_UB_23      0.0435360000
_diffrn_orient_matrix_UB_31      -0.0042935000
_diffrn_orient_matrix_UB_32      -0.0660166000
_diffrn_orient_matrix_UB_33      0.0084131000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1101
_diffrn_reflns_av_unetI/netI     0.1811
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_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       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12044
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.578
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.116
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.32e (Rigaku Oxford Diffraction, 2017)
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             736
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.421
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1673
_refine_ls_R_factor_gt           0.0756
_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^)+(0.0432P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1877
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2623
_reflns_number_total             5464
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01172d2.cif
_cod_data_source_block           furuta004
_cod_depositor_comments
'Adding full bibliography for 7715954--7715958.cif.'
_cod_database_code               7715958
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'H B C N O F Cl Br'
_chemical_oxdiff_usercomment     p-Br-BOAPH-dimer-BOB
_shelx_estimated_absorpt_t_max   0.860
_shelx_estimated_absorpt_t_min   0.455
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C20(H20), C21(H21), C23(H23), C24(H24)
;
_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 1.198
_oxdiff_exptl_absorpt_empirical_full_min 0.814