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_7135194
_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      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2025-03-07
_audit_creation_method           'CIF-fill 1.5z (K.Radacki, 2005-25)'
_audit_update_record
;
2025-07-25 deposited with the CCDC.	2025-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.2460(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.22440(10)
_cell_length_b                   26.2529(2)
_cell_length_c                   11.45010(10)
_cell_measurement_reflns_used    33131
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.6600
_cell_measurement_theta_min      3.1020
_cell_volume                     4272.55(6)
_computing_cell_refinement       'CrysAlisPro 1.171.43.124a (Rigaku OD, 2024)'
_computing_data_collection
;
 CrysAlisPro system (CCD 43.128a 64-bit (release 20-06-2024))
;
_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 Arc150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
 
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  \w     96.00 124.00   0.50    0.11    --   82.28  15.00-180.00   56
  2  \w     71.00 132.00   0.50    0.11    --   82.28  15.00-150.00  122
  3  \w     60.00  86.00   0.50    0.11    --   82.28  15.00 -60.00   52
  4  \w     92.00 129.00   0.50    0.11    --   82.28  15.00 -60.00   74
  5  \w     46.00 112.00   0.50    0.11    --   82.28  15.00   0.00  132
  6  \w     82.00 131.00   0.50    0.11    --   82.28  15.00  90.00   98
  7  \w     75.00 105.00   0.50    0.11    --   82.28  15.00 150.00   60
  8  \w     43.00  68.00   0.50    0.11    --   85.25 -71.00  73.03   50
  9  \w     52.00  78.00   0.50    0.11    --   82.28-112.00  90.00   52
 10  \w     51.00  90.00   0.50    0.11    --   82.28-112.00  60.00   78
 11  \w     37.00  72.00   0.50    0.11    --   82.28-112.00 150.00   70
 12  \w     58.00  84.00   0.50    0.11    --   82.28-112.00   0.00   52
 13  \w     40.00  75.00   0.50    0.11    --   82.28-112.00  30.00   70
 14  \w     37.00  62.00   0.50    0.11    --   82.28-112.00 -90.00   50
 15  \w     56.00  88.00   0.50    0.11    --   82.28-112.00-120.00   64
 16  \w     43.00  73.00   0.50    0.11    --   82.28-112.00-180.00   60
 17  \w     41.00  67.00   0.50    0.11    --   82.28-112.00-150.00   52
 18  \w     17.00  48.00   0.50    0.11    --   58.55-103.00 -46.00   62
 19  \w     43.00  79.00   0.50    0.11    --   82.28 -95.00-180.00   72
 20  \w     53.00  79.00   0.50    0.11    --   71.30-103.00 -46.00   52
 21  \w     41.00  66.00   0.50    0.11    --   82.28-103.00 -46.00   50
 22  \w     42.00  87.00   0.50    0.11    --   85.25 -97.00 -56.51   90
 23  \w     60.00  86.00   0.50    0.11    --   82.28 -95.00 -30.00   52
 24  \w     48.00  90.00   0.50    0.11    --   82.28 -95.00   0.00   84
 25  \w     43.00  69.00   0.50    0.11    --   82.28 -95.00  30.00   52
 26  \w     40.00  86.00   0.50    0.11    --   82.28 -95.00  60.00   92
 27  \w     17.00  66.00   0.50    0.11    --   58.55 -95.00 120.00   98
 28  \w     40.00  66.00   0.50    0.11    --   82.28 -95.00 150.00   52
 29  \w     45.00  89.00   0.50    0.11    --   82.28 -95.00 120.00   88
 30  \w     47.00  85.00   0.50    0.11    --   85.25 -92.00 -93.96   76
 31  \w     50.00  92.00   0.50    0.11    --   85.25 -95.00-114.42   84
 32  \w     -6.00  19.00   0.50    0.11    --  -10.00  78.00  70.99   50
 33  \w    -97.00 -49.00   0.50    0.11    --  -79.50 115.00 -36.91   96
 34  \w    -97.00 -36.00   0.50    0.11    --  -79.50 116.00  -8.44  122
 35  \w    -85.00 -60.00   0.50    0.11    --  -76.45 103.00  55.00   50
 36  \w    -78.00 -53.00   0.50    0.11    --  -69.61 103.00  55.00   50
 37  \w    -44.00 -19.00   0.50    0.11    --  -60.24 103.00  55.00   50
 38  \w   -124.00 -98.00   0.50    0.11    --  -79.50-119.00  45.33   52
 39  \w   -126.00-100.00   0.50    0.11    --  -79.50-122.00  26.36   52
 40  \w   -123.00 -97.00   0.50    0.11    --  -79.50-120.00   4.34   52
 41  \w   -122.00 -97.00   0.50    0.11    --  -79.50 -63.00  -4.98   50
 42  \w   -121.00 -89.00   0.50    0.11    --  -74.00 -52.00  17.25   64
 43  \w   -123.00 -98.00   0.50    0.11    --  -79.50 -64.00  63.31   50
 44  \w   -125.00-100.00   0.50    0.11    --  -79.50 -60.00 121.54   50
 45  \w    -94.00 -59.00   0.50    0.11    --  -46.00 -51.00 -34.35   70
 46  \w   -110.00 -81.00   0.50    0.11    --  -66.00 -51.00 -51.96   58
 47  \w   -124.00 -99.00   0.50    0.11    --  -79.50 -49.00 -96.18   50
;
_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      -0.0047450000
_diffrn_orient_matrix_UB_12      -0.0559967000
_diffrn_orient_matrix_UB_13      0.0397503000
_diffrn_orient_matrix_UB_21      0.1073229000
_diffrn_orient_matrix_UB_22      -0.0047770000
_diffrn_orient_matrix_UB_23      -0.0101797000
_diffrn_orient_matrix_UB_31      0.0143971000
_diffrn_orient_matrix_UB_32      0.0169234000
_diffrn_orient_matrix_UB_33      0.1282140000
_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  0.0319
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            57290
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.468
_diffrn_reflns_theta_min         3.109
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_exptl_absorpt_coefficient_mu    0.896
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_exptl_absorpt_correction_T_min  0.658
_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    1.080
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_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          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         8606
_refine_ls_number_restraints     714
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0496
_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^)+(0.0572P)^2^+1.3349P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1177
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7537
_reflns_number_total             8606
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc04257g2.cif
_cod_data_source_block           cmpnd_8
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7135194
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.848
_shelx_estimated_absorpt_t_max   0.924
_shelx_res_checksum              71088
_shelx_hkl_checksum              15998