Dimeric boron complexes bearing isoquinolyl-pyrrole ligands.
Nakano, Takeo; Yamada, Haruki; Inaba, Ryoto; Hamasaki, Atom; Takeda, Takashi; Ohta, Akira; Chemical communications (Cambridge, England) 61 (2025) 11943–11946; doi:10.1039/d5cc03519h

data_7134834
_publ_section_title
;
 Dimeric boron complexes bearing isoquinolyl-pyrrole ligands.
;
_journal_issue                   64
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11943
_journal_page_last               11946
_journal_paper_doi               10.1039/d5cc03519h
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C26 H16 B2 F4 N4'
_chemical_formula_sum            'C26 H16 B2 F4 N4'
_chemical_formula_weight         482.05
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-05-28
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-06-04 deposited with the CCDC.	2025-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.10880(10)
_cell_length_b                   14.0314(2)
_cell_length_c                   36.9660(7)
_cell_measurement_reflns_used    6399
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.7260
_cell_measurement_theta_min      4.7810
_cell_volume                     4205.91(11)
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.931
_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   -115.00 -35.00   0.50    3.09    --  -47.79 -49.00 -70.00  160
  2  \w    -53.00 -28.00   0.50   12.36    --  -91.75  49.00  76.00   50
  3  \w   -138.00-112.00   0.50   12.36    --  -91.75-157.00  65.00   52
  4  \w    -98.00 -63.00   0.50   12.36    --  -91.75-157.00  65.00   70
  5  \w     44.00  93.00   0.50   12.36    --  106.90 -73.00 103.00   98
  6  \w    -76.00 -40.00   0.50    3.09    --  -47.79 125.00-120.00   72
  7  \w    -23.00   6.00   0.50    3.09    --  -47.79  19.00-120.00   58
  8  \w   -166.00 -79.00   0.50   12.36    --  -91.75 -19.00 120.00  174
  9  \w   -156.00-105.00   0.50   12.36    --  -91.75 -73.00 103.00  102
 10  \w     54.00 105.00   0.50   12.36    --  106.90 -99.00 -60.00  102
 11  \w     39.00  65.00   0.50   12.36    --  106.90 -57.00 -60.00   52
 12  \w     37.00  66.00   0.50   12.36    --  106.90 -57.00 120.00   58
 13  \w     40.00  66.00   0.50   12.36    --  106.90 -57.00 -90.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1503051000
_diffrn_orient_matrix_UB_12      -0.0659250000
_diffrn_orient_matrix_UB_13      -0.0049607000
_diffrn_orient_matrix_UB_21      -0.0326937000
_diffrn_orient_matrix_UB_22      -0.0034943000
_diffrn_orient_matrix_UB_23      -0.0410366000
_diffrn_orient_matrix_UB_31      0.1115212000
_diffrn_orient_matrix_UB_32      0.0877134000
_diffrn_orient_matrix_UB_33      -0.0053364000
_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  0.0349
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            15577
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.683
_diffrn_reflns_theta_min         4.785
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.973
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_description       plate
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0367P)^2^+2.9103P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1038
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3415
_reflns_number_total             4125
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc03519h2.cif
_cod_data_source_block           250527_8_hy1-70_2nd_autored
_cod_depositor_comments          'Adding full bibliography for 7134834.cif.'
_cod_database_code               7134834
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C26 H16 N4 B2 F4'
_shelx_estimated_absorpt_t_max   0.962
_shelx_estimated_absorpt_t_min   0.733
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C26(H26), C21(H21), C20(H20), C30(H30), C14(H14), C32(H32),
 C31(H31), C25(H25), C16(H16), C24(H24), C10(H10), C15(H15), C8(H8), C9(H9)
;
_shelx_res_checksum              22332
_shelx_hkl_checksum              74699
_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 1.391
_oxdiff_exptl_absorpt_empirical_full_min 0.567