Thienyl flanked bis(aminoborane)s as inorganic-organic hybrid AIEgens.
Chorbacher, Johannes; Hellinger, Anna; Klopf, Jonas; Friedrich, Alexandra; Helten, Holger; Chemical communications (Cambridge, England) 61 (2025) 17149–17152; doi:10.1039/d5cc04257g

data_7135196
_publ_section_title
;
 Thienyl flanked bis(aminoborane)s as inorganic-organic hybrid AIEgens.
;
_journal_issue                   88
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              17149
_journal_page_last               17152
_journal_paper_doi               10.1039/d5cc04257g
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C44 H58 B2 N2 S2, 0.5(C6 H14)'
_chemical_formula_sum            'C47 H65 B2 N2 S2'
_chemical_formula_weight         743.75
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date             2025-07-25
_audit_creation_method           'CIF-fill 1.6i (K.Radacki, 2005-25)'
_audit_update_record
;
2025-07-25 deposited with the CCDC.	2025-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                64.529(4)
_cell_angle_beta                 80.521(4)
_cell_angle_gamma                79.824(4)
_cell_formula_units_Z            4
_cell_length_a                   13.8574(8)
_cell_length_b                   18.3602(7)
_cell_length_c                   20.3029(8)
_cell_measurement_reflns_used    12889
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.3390
_cell_measurement_theta_min      2.6670
_cell_volume                     4567.2(4)
_computing_cell_refinement       'CrysAlisPro 1.171.43.124a (Rigaku OD, 2024)'
_computing_data_collection
;
 CrysAlisPro system (CCD 44.111a 64-bit (release 13-05-2025))
;
_computing_data_reduction        'CrysAlisPro 1.171.43.124a (Rigaku OD, 2024)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)''
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 HPA
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HyPix Arc150'
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details
;
 
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  \w     11.00  79.00   0.50   22.00    --   58.52-112.00-133.00  136
  2  \w     11.00  79.00   0.50   22.00    --   58.52-112.00-133.00  136
  3  \w    -81.00 -12.00   0.50   22.00    --  -60.22 112.00 -40.00  138
  4  \w     23.00  92.00   0.50   22.00    --   71.31-112.00-133.00  138
  5  \w    -92.00 -28.00   0.50   22.00    --  -76.44 112.00 -40.00  128
  6  \w     36.00  93.00   0.50   22.00    --   81.31-112.00-133.00  114
  7  \w     16.00  66.00   0.50   22.00    --   58.52 -95.00 -90.00  100
  8  \w     16.00  55.00   0.50   22.00    --   58.52 -95.00  60.00   78
  9  \w     17.00  65.00   0.50   22.00    --   58.52 -95.00 150.00   96
 10  \w    -80.00 -55.00   0.50   22.00    --  -69.60 112.00 -40.00   50
 11  \w     67.00  92.00   0.50   22.00    --   71.31-112.00-133.00   50
 12  \w   -127.00 -41.00   0.50   22.00    --  -76.44 -15.00 120.00  172
 13  \w   -127.00 -42.00   0.50   22.00    --  -76.44 -15.00  60.00  170
 14  \w    -92.00 -28.00   0.50   22.00    --  -76.44 112.00 -90.00  128
 15  \w    -92.00 -28.00   0.50   22.00    --  -76.44 112.00  60.00  128
 16  \w   -105.00 -40.00   0.50   22.00    --  -76.44 -15.00 -30.00  130
 17  \w     38.00  89.00   0.50   22.00    --   81.31 -95.00 150.00  102
 18  \w     39.00  89.00   0.50   22.00    --   81.31 -95.00  30.00  100
 19  \w     38.00  89.00   0.50   22.00    --   81.31 -95.00-120.00  102
 20  \w     33.00  93.00   0.50   22.00    --   81.31-112.00  90.00  120
 21  \w     45.00 131.00   0.50   22.00    --   81.31  15.00 -60.00  172
 22  \w     39.00  93.00   0.50   22.00    --   81.31-112.00 -60.00  108
 23  \w     45.00 132.00   0.50   22.00    --   81.31  15.00  30.00  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.1121249000
_diffrn_orient_matrix_UB_12      -0.0253820000
_diffrn_orient_matrix_UB_13      -0.0042300000
_diffrn_orient_matrix_UB_21      -0.0022500000
_diffrn_orient_matrix_UB_22      -0.0229996000
_diffrn_orient_matrix_UB_23      0.0826545000
_diffrn_orient_matrix_UB_31      -0.0175759000
_diffrn_orient_matrix_UB_32      -0.0871124000
_diffrn_orient_matrix_UB_33      0.0168955000
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            51084
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.235
_diffrn_reflns_theta_min         2.685
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_exptl_absorpt_coefficient_mu    1.282
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
 CrysAlisPro 1.171.43.124a (Rigaku Oxford Diffraction, 2024) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_description       plate
_exptl_crystal_F_000             1612
_exptl_crystal_preparation
;
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Hexane'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.343
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1208
_refine_ls_number_reflns         16278
_refine_ls_number_restraints     2808
_refine_ls_restrained_S_all      1.390
_refine_ls_R_factor_all          0.2166
_refine_ls_R_factor_gt           0.1288
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3859
_refine_ls_wR_factor_ref         0.4420
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6910
_reflns_number_total             16278
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc04257g2.cif
_cod_data_source_block           cmpnd_9
_cod_database_code               7135196
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.831
_shelx_estimated_absorpt_t_max   0.963
_shelx_res_checksum              20630
_shelx_hkl_checksum              36909