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_7135195
_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         'C46 H60 B2 N2 S'
_chemical_formula_sum            'C46 H60 B2 N2 S'
_chemical_formula_weight         694.64
_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             2025-02-04
_audit_creation_method           'CIF-fill 1.5q (K.Radacki, 2005-25)'
_audit_update_record
;
2025-07-25 deposited with the CCDC.	2025-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                75.107(2)
_cell_angle_beta                 70.973(2)
_cell_angle_gamma                75.478(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0786(2)
_cell_length_b                   15.1951(3)
_cell_length_c                   15.3131(3)
_cell_measurement_reflns_used    21005
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.0670
_cell_measurement_theta_min      3.0640
_cell_volume                     2106.45(8)
_computing_cell_refinement       'CrysAlisPro 1.171.43.124a (Rigaku OD, 2024)'
_computing_data_collection
;
 CrysAlisPro system (CCD 43.143a 64-bit (release 25-10-2024))
;
_computing_data_reduction        'CrysAlisPro 1.171.43.124a (Rigaku OD, 2024)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/1 (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 6000'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  \w    -62.00  25.00   0.50    0.52    --  -47.40  57.00 106.00  174
  2  \w   -120.00 -32.00   0.50    0.52    --  -47.40 -57.00 -35.00  176
  3  \w    -24.00  62.00   0.50    0.52    --   47.40 -57.00 -35.00  172
  4  \w     33.00 120.00   0.50    0.52    --   47.40  57.00 106.00  174
  5  \w   -159.00 -71.00   0.50    2.10    --  -86.25 -57.00 -35.00  176
  6  \w    -66.00 -14.00   0.50    2.10    --  -86.25  57.00 106.00  104
  7  \w     35.00  66.00   0.50    2.10    --  107.75 -57.00 -35.00   62
  8  \w     93.00 178.00   0.50    2.10    --  107.75  57.00 106.00  170
  9  \w   -117.00 -70.00   0.50    0.52    --  -47.40-125.00  90.00   94
 10  \w   -117.00 -70.00   0.50    0.52    --  -47.40-125.00 -90.00   94
 11  \w    -91.00 -10.00   0.50    0.52    --  -47.40 125.00  30.00  162
 12  \w    -91.00 -10.00   0.50    0.52    --  -47.40 125.00  30.00  162
 13  \w     31.00  93.00   0.50    0.52    --   47.40-125.00   0.00  124
 14  \w     31.00  93.00   0.50    0.52    --   47.40-125.00-180.00  124
 15  \w    -51.00 -14.00   0.50    2.10    --  -86.25  45.00 -60.00   74
 16  \w    -71.00 -13.00   0.50    2.10    --  -86.25  61.00 -90.00  116
 17  \w     92.00 178.00   0.50    2.10    --  107.75 125.00   0.00  172
 18  \w     38.00 117.00   0.50    2.10    --  107.75-125.00-120.00  158
 19  \w     35.00 109.00   0.50    2.10    --  107.75 -94.00  30.00  148
 20  \w     38.00 117.00   0.50    2.10    --  107.75-125.00-120.00  158
 21  \w     38.00 117.00   0.50    2.10    --  107.75-125.00 120.00  158
 22  \w     35.00  71.00   0.50    2.10    --  107.75 -61.00-120.00   72
 23  \w     38.00 117.00   0.50    2.10    --  107.75-125.00 -30.00  158
 24  \w     35.00 109.00   0.50    2.10    --  107.75 -94.00 -30.00  148
 25  \w     38.00 117.00   0.50    2.10    --  107.75-125.00  30.00  158
 26  \w     95.00 178.00   0.50    2.10    --  107.75  45.00  60.00  166
 27  \w     35.00 109.00   0.50    2.10    --  107.75 -94.00 120.00  148
 28  \w     94.00 178.00   0.50    2.10    --  107.75  15.00 -90.00  168
 29  \w     38.00 117.00   0.50    2.10    --  107.75-125.00-180.00  158
 30  \w     95.00 178.00   0.50    2.10    --  107.75  45.00 120.00  166
 31  \w     35.00  93.00   0.50    2.10    --  107.75 -77.00  30.00  116
 32  \w    144.00 177.00   0.50    2.10    --  107.75  45.00   0.00   66
 33  \w     72.00 121.00   0.50    2.10    --  107.75-131.00 157.09   98
 34  \w     36.00  98.00   0.50    2.10    --  107.75 -77.00 -90.00  124
 35  \w     38.00  84.00   0.50    2.10    --  107.75 -77.00 120.00   92
 36  \w     36.00 106.00   0.50    2.10    --  107.75 -77.00-150.00  140
 37  \w     51.00  78.00   0.50    2.10    --  107.75-125.00  60.00   54
 38  \w     80.00 116.00   0.50    2.10    --  107.75-125.00  60.00   72
 39  \w     83.00 116.00   0.50    2.10    --  107.75-125.00-150.00   66
 40  \w    105.00 137.00   0.50    2.10    --  107.75  45.00  60.00   64
 41  \w    103.00 163.00   0.50    2.10    --  107.75  45.00  90.00  120
 42  \w     91.00 117.00   0.50    2.10    --  107.75-125.00 -60.00   52
 43  \w     93.00 131.00   0.50    2.10    --  107.75 125.00 -60.00   76
 44  \w    153.00 178.00   0.50    2.10    --  107.75 125.00 -60.00   50
 45  \w     51.00  77.00   0.50    2.10    --  107.75-125.00-150.00   52
 46  \w     56.00  82.00   0.50    2.10    --  107.75-125.00 -90.00   52
 47  \w     87.00 113.00   0.50    2.10    --  107.75-125.00 -90.00   52
 48  \w     41.00  89.00   0.50    2.10    --  107.75 -77.00 -30.00   96
 49  \w     38.00  68.00   0.50    2.10    --  107.75 -61.00  60.00   60
 50  \w     94.00 174.00   0.50    2.10    --  107.75  15.00 -30.00  160
 51  \w     44.00  69.00   0.50    2.10    --  107.75-125.00 -60.00   50
 52  \w     97.00 178.00   0.50    2.10    --  107.75  45.00 150.00  162
 53  \w    102.00 176.00   0.50    2.10    --  107.75  61.00-180.00  148
 54  \w    144.00 177.00   0.50    2.10    --  107.75  15.00-120.00   66
 55  \w     36.00  62.00   0.50    2.10    --  107.75 -77.00 -60.00   52
 56  \w     40.00  88.00   0.50    2.10    --  107.75 -77.00 150.00   96
 57  \w     78.00 107.00   0.50    2.10    --  107.75 -94.00-180.00   58
 58  \w     61.00  87.00   0.50    2.10    --  107.75 -94.00  60.00   52
 59  \w     39.00  65.00   0.50    2.10    --  107.75-125.00 -30.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-S'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.1204028000
_diffrn_orient_matrix_UB_12      0.0590274000
_diffrn_orient_matrix_UB_13      0.0642100000
_diffrn_orient_matrix_UB_21      -0.0703014000
_diffrn_orient_matrix_UB_22      0.0418344000
_diffrn_orient_matrix_UB_23      -0.0806714000
_diffrn_orient_matrix_UB_31      -0.0872196000
_diffrn_orient_matrix_UB_32      -0.0784343000
_diffrn_orient_matrix_UB_33      0.0335451000
_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  0.0418
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43661
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.504
_diffrn_reflns_theta_min         3.061
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet X-ray Source'
_exptl_absorpt_coefficient_mu    0.909
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.248
_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    1.095
_exptl_crystal_description       plate
_exptl_crystal_F_000             752
_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          0.460
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         8598
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0428
_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^)+(0.0475P)^2^+0.8075P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1081
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7716
_reflns_number_total             8598
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc04257g2.cif
_cod_data_source_block           cmpnd_7
_cod_database_code               7135195
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.680
_shelx_estimated_absorpt_t_max   0.965
_shelx_res_checksum              73272
_shelx_hkl_checksum              22683