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_7135193
_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_absolute_configuration unk
_chemical_formula_moiety         'C25 H33 B N2 S, 0.671(C6 H14)'
_chemical_formula_sum            'C29.03 H42.41 B N2 S'
_chemical_formula_weight         462.31
_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_Hall           'P -4 2n'
_space_group_name_H-M_alt        'P -4 21 c'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2025-02-19
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.75780(10)
_cell_length_b                   23.75780(10)
_cell_length_c                   10.49310(10)
_cell_measurement_reflns_used    61568
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.7700
_cell_measurement_theta_min      3.7000
_cell_volume                     5922.65(7)
_computing_cell_refinement       'CrysAlisPro 1.171.43.128a (Rigaku OD, 2024)'
_computing_data_collection
;
 CrysAlisPro system (CCD 43.128a 64-bit (release 20-06-2024))
;
_computing_data_reduction        'CrysAlisPro 1.171.43.128a (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 2014/5 (Sheldrick, 2014)''
_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 0.997
_diffrn_measurement_details
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  \w     40.00  66.00   0.50    0.08    --   82.28 -95.00 -90.00   52
  2  \w     43.00  93.00   0.50    0.08    --   85.25 -97.00 113.85  100
  3  \w     44.00  70.00   0.50    0.08    --   82.28-112.00  30.00   52
  4  \w   -125.00 -97.00   0.50    0.08    --  -79.50-120.00 144.65   56
  5  \w   -123.00 -98.00   0.50    0.08    --  -79.50 -66.00 110.50   50
  6  \w    -91.00 -58.00   0.50    0.08    --  -42.00 -48.00-132.94   66
  7  \w    -83.00 -58.00   0.50    0.08    --  -42.00 -47.00 -19.39   50
  8  \w    -87.00 -52.00   0.50    0.08    --  -79.50 115.00 113.72   70
  9  \w     98.00 123.00   0.50    0.08    --   82.28  15.00  90.00   50
 10  \w     49.00 129.00   0.50    0.08    --   85.25  15.00 -13.22  160
 11  \w     46.00  89.00   0.50    0.08    --   82.28  15.00-120.00   86
 12  \w     40.00  89.00   0.50    0.08    --   82.28 -95.00-180.00   98
 13  \w     43.00  89.00   0.50    0.08    --   82.28 -95.00-150.00   92
 14  \w     40.00  72.00   0.50    0.08    --   82.28 -95.00   0.00   64
 15  \w     40.00  65.00   0.50    0.08    --   82.28 -95.00  60.00   50
 16  \w     49.00  75.00   0.50    0.08    --   82.28 -95.00  30.00   52
 17  \w   -124.00 -91.00   0.50    0.08    --  -74.00 -41.00-127.98   66
 18  \w    -96.00 -63.00   0.50    0.08    --  -78.00 114.00  46.46   66
 19  \w   -124.00 -99.00   0.50    0.08    --  -79.50 -64.00 -31.79   50
 20  \w   -125.00 -94.00   0.50    0.08    --  -79.50-123.00 -67.76   62
 21  \w    -96.00 -70.00   0.50    0.08    --  -54.00 -52.00  92.83   52
 22  \w     20.00  46.00   0.50    0.08    --   58.55-112.00  86.00   52
 23  \w    -80.00 -55.00   0.50    0.08    --  -69.61 112.00 179.00   50
 24  \w    -84.00 -59.00   0.50    0.08    --  -76.45 112.00 179.00   50
 25  \w    -51.00 -25.00   0.50    0.08    --  -60.24 112.00 179.00   52
 26  \w     40.00  65.00   0.50    0.08    --   82.28 -95.00-120.00   50
 27  \w     40.00  87.00   0.50    0.08    --   82.28 -95.00  90.00   94
 28  \w   -121.00 -95.00   0.50    0.08    --  -79.50 -61.00 127.52   52
 29  \w     17.00  58.00   0.50    0.08    --   58.55 -95.00 -90.00   82
 30  \w    -98.00 -63.00   0.50    0.08    --  -50.00 -51.00 126.40   70
 31  \w     38.00  83.00   0.50    0.08    --   82.28-112.00  86.00   90
 32  \w     49.00  85.00   0.50    0.08    --   82.28-112.00   0.00   72
 33  \w     47.00  73.00   0.50    0.08    --   82.28-112.00 150.00   52
 34  \w     91.00 118.00   0.50    0.08    --   82.28  15.00 120.00   54
 35  \w     43.00  90.00   0.50    0.08    --   82.28 -95.00 150.00   94
 36  \w     44.00  71.00   0.50    0.08    --   82.28-112.00 -30.00   54
 37  \w     37.00  62.00   0.50    0.08    --   82.28-112.00-120.00   50
 38  \w     34.00  59.00   0.50    0.08    --   71.30-112.00  86.00   50
 39  \w     39.00  93.00   0.50    0.08    --   82.28-112.00-150.00  108
 40  \w     37.00  62.00   0.50    0.08    --   82.28-112.00-180.00   50
 41  \w     37.00  68.00   0.50    0.08    --   82.28-112.00 -90.00   62
 42  \w     37.00  62.00   0.50    0.08    --   82.28-112.00  60.00   50
 43  \w     78.00 107.00   0.50    0.08    --   82.28  15.00-180.00   58
 44  \w     97.00 133.00   0.50    0.08    --   82.28  15.00  60.00   72
 45  \w     85.00 126.00   0.50    0.08    --   82.28  15.00 -90.00   82
 46  \w    -64.00 -38.00   0.50    0.08    --  -76.45  91.00  94.00   52
 47  \w     16.00  41.00   0.50    0.08    --   58.55 -95.00 -90.00   50
 48  \w     21.00  49.00   0.50    0.08    --   58.55 -95.00-180.00   56
 49  \w   -119.00 -93.00   0.50    0.08    --  -79.50 -45.00-116.98   52
 50  \w   -117.00 -92.00   0.50    0.08    --  -79.50 -57.00 -80.96   50
 51  \w   -120.00 -94.00   0.50    0.08    --  -79.50 -38.00 -88.43   52
 52  \w   -127.00-101.00   0.50    0.08    --  -79.50 -48.00  13.53   52
 53  \w     59.00  85.00   0.50    0.08    --   82.28 -95.00 -30.00   52
 54  \w     39.00  67.00   0.50    0.08    --   82.28-112.00 120.00   56
 55  \w     64.00  90.00   0.50    0.08    --   82.28 -95.00-120.00   52
 56  \w     40.00  65.00   0.50    0.08    --   82.28 -95.00-150.00   50
 57  \w     67.00  93.00   0.50    0.08    --   82.28  15.00  90.00   52
 58  \w     37.00  62.00   0.50    0.08    --   82.28-112.00  90.00   50
 59  \w     56.00  82.00   0.50    0.08    --   82.28-112.00-120.00   52
 60  \w     37.00  62.00   0.50    0.08    --   82.28-112.00 -30.00   50
 61  \w     41.00  93.00   0.50    0.08    --   82.28-112.00 -60.00  104
 62  \w     52.00  78.00   0.50    0.08    --   82.28-112.00 150.00   52
 63  \w     62.00  88.00   0.50    0.08    --   82.28 -95.00 -60.00   52
 64  \w     41.00  88.00   0.50    0.08    --   85.25-112.00  20.11   94
;
_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      -0.0435969000
_diffrn_orient_matrix_UB_12      -0.0110723000
_diffrn_orient_matrix_UB_13      -0.1058616000
_diffrn_orient_matrix_UB_21      0.0462600000
_diffrn_orient_matrix_UB_22      -0.0266265000
_diffrn_orient_matrix_UB_23      -0.0833551000
_diffrn_orient_matrix_UB_31      -0.0129175000
_diffrn_orient_matrix_UB_32      -0.0580361000
_diffrn_orient_matrix_UB_33      0.0584142000
_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  0.0377
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            101403
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.429
_diffrn_reflns_theta_min         2.630
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_exptl_absorpt_coefficient_mu    1.080
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
 CrysAlisPro 1.171.43.128a (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            'clear colourless'
_exptl_crystal_density_diffrn    1.037
_exptl_crystal_description       block
_exptl_crystal_F_000             2013
_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          0.290
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details
;
 Flack x determined using 2505 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, 
 Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         6017
_refine_ls_number_restraints     737
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0623P)^2^+1.0104P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.0991
_reflns_Friedel_coverage         0.804
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                5779
_reflns_number_total             6017
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc04257g2.cif
_cod_data_source_block           cmpnd_3
_cod_original_cell_volume        5922.65(8)
_cod_database_code               7135193
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.745
_shelx_estimated_absorpt_t_max   0.900
_shelx_res_checksum              97242
_shelx_hkl_checksum              12090