Tuning the emission properties of luminescent 1,2,3-diazaborinates.
Wüst, Leonie; Chorbacher, Johannes; Keim, Timo; Wellnitz, Tim; Spieß, Julian; Wieprecht, Nele; Michel, Maximilian; Helten, Holger; Braunschweig, Holger; Chemical science 16 (2025) 15086–15096; doi:10.1039/d5sc03814f

data_1574989
_publ_section_title
;
 Tuning the emission properties of luminescent 1,2,3-diazaborinates.
;
_journal_issue                   33
_journal_name_full               'Chemical science'
_journal_page_first              15086
_journal_page_last               15096
_journal_paper_doi               10.1039/d5sc03814f
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C14 H17 B N2 O S Si'
_chemical_formula_sum            'C14 H17 B N2 O S Si'
_chemical_formula_weight         300.25
_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             2023-08-08
_audit_creation_method           'CIF-fill 1.4m (K.Radacki, 2005-23)'
_audit_update_record
;
2025-05-23 deposited with the CCDC.	2025-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                84.2310(10)
_cell_angle_beta                 69.7730(10)
_cell_angle_gamma                75.2450(10)
_cell_formula_units_Z            2
_cell_length_a                   8.77130(10)
_cell_length_b                   9.38310(10)
_cell_length_c                   10.18550(10)
_cell_measurement_reflns_used    11359
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.7770
_cell_measurement_theta_min      4.6040
_cell_volume                     760.579(15)
_computing_cell_refinement       'CrysAlisPro 1.171.42.30a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.42.30a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.30a (Rigaku OD, 2021)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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 0.992
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  \w     26.00  56.00   0.50    0.05    --   14.00  60.00 175.52   60
  2  \w     30.00  56.00   0.50    0.05    --   18.00  60.00  69.14   52
  3  \w     51.00  86.00   0.50    0.05    --   38.00  52.00  98.65   70
  4  \w     26.00  60.00   0.50    0.05    --   14.00  59.00  16.43   68
  5  \w     30.00  56.00   0.50    0.05    --   18.00  60.00-121.26   52
  6  \w     40.00  75.00   0.50    0.05    --   26.00  51.00 -92.32   70
  7  \w     39.00  74.00   0.50    0.05    --   26.00  52.00 -50.28   70
  8  \w     48.00 135.00   0.50    0.05    --   84.34  15.00  90.00  174
  9  \w     37.00  98.00   0.50    0.05    --   84.34-120.00  23.00  122
 10  \w     25.00  95.00   0.50    0.05    --   71.46-120.00  23.00  140
 11  \w     29.00  98.00   0.50    0.05    --   76.32-120.00  23.00  138
 12  \w     34.00  84.00   0.50    0.05    --   76.32 -95.00  60.00  100
 13  \w     42.00  92.00   0.50    0.05    --   84.34 -95.00 120.00  100
 14  \w     16.00  83.00   0.50    0.05    --   58.75-120.00  23.00  134
 15  \w     42.00  92.00   0.50    0.05    --   84.34 -95.00  30.00  100
 16  \w     29.00  79.00   0.50    0.05    --   71.46 -95.00 -30.00  100
 17  \w     42.00  92.00   0.50    0.05    --   84.34 -95.00 -60.00  100
 18  \w     42.00  92.00   0.50    0.05    --   84.34 -95.00 -90.00  100
 19  \w     42.00  92.00   0.50    0.05    --   84.34 -95.00  90.00  100
 20  \w     34.00  84.00   0.50    0.05    --   76.32 -95.00-150.00  100
 21  \w     42.00  92.00   0.50    0.05    --   84.34 -95.00-150.00  100
 22  \w     42.00  92.00   0.50    0.05    --   84.34 -95.00-180.00  100
 23  \w     48.00 135.00   0.50    0.05    --   84.34  15.00-180.00  174
 24  \w    -98.00 -22.00   0.50    0.05    --  -69.85 126.00-150.00  152
 25  \w    -88.00 -14.00   0.50    0.05    --  -60.36 126.00   0.00  148
 26  \w    -40.00  -8.00   0.50    0.05    --  -18.00 118.00  34.66   64
 27  \w    -84.00 -13.00   0.50    0.05    --  -60.36 120.00 106.00  142
 28  \w    -98.00 -29.00   0.50    0.05    --  -76.37 120.00 106.00  138
 29  \w    -93.00 -23.00   0.50    0.05    --  -69.85 120.00 106.00  140
 30  \w    -92.00 -31.00   0.50    0.05    --  -76.37 112.00  60.00  122
 31  \w    -86.00 -51.00   0.50    0.05    --  -38.00 -52.00  10.42   70
 32  \w   -100.00 -63.00   0.50    0.05    --  -50.00 -44.00 -46.54   74
 33  \w   -125.00 -91.00   0.50    0.05    --  -79.50 -60.00  41.42   68
 34  \w   -127.00 -92.00   0.50    0.05    --  -79.50 -55.00  59.76   70
 35  \w   -121.00 -86.00   0.50    0.05    --  -74.00 -55.00 107.93   70
 36  \w   -127.00 -92.00   0.50    0.05    --  -79.50 -55.00 143.69   70
 37  \w   -127.00 -92.00   0.50    0.05    --  -79.50 -53.00 173.98   70
 38  \w    -83.00 -47.00   0.50    0.05    --  -34.00 -46.00  91.23   72
 39  \w   -128.00 -93.00   0.50    0.05    --  -79.50 -49.00  14.94   70
 40  \w   -128.00 -93.00   0.50    0.05    --  -79.50 -51.00 -19.64   70
 41  \w   -128.00 -93.00   0.50    0.05    --  -79.50 -49.00 -47.48   70
 42  \w   -115.00 -80.00   0.50    0.05    --  -66.00 -48.00 -66.28   70
 43  \w   -107.00 -72.00   0.50    0.05    --  -58.00 -50.00-173.55   70
 44  \w   -115.00 -80.00   0.50    0.05    --  -66.00 -47.00  76.70   70
 45  \w   -114.00 -79.00   0.50    0.05    --  -66.00 -52.00-105.94   70
 46  \w   -121.00 -81.00   0.50    0.05    --  -70.00 -37.00-159.19   80
 47  \w   -124.00 -87.00   0.50    0.05    --  -74.00 -45.00-177.78   74
 48  \w   -130.00 -91.00   0.50    0.05    --  -79.50 -40.00 -89.13   78
 49  \w   -126.00 -92.00   0.50    0.05    --  -79.50-123.00   0.75   68
;
_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      0.0229074000
_diffrn_orient_matrix_UB_12      -0.1468378000
_diffrn_orient_matrix_UB_13      -0.0680226000
_diffrn_orient_matrix_UB_21      0.0838322000
_diffrn_orient_matrix_UB_22      0.0639223000
_diffrn_orient_matrix_UB_23      -0.1448314000
_diffrn_orient_matrix_UB_31      0.1718790000
_diffrn_orient_matrix_UB_32      -0.0564330000
_diffrn_orient_matrix_UB_33      0.0195995000
_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  0.0300
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14132
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.756
_diffrn_reflns_theta_min         4.627
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_exptl_absorpt_coefficient_mu    2.604
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
 CrysAlisPro 1.171.42.30a (Rigaku Oxford Diffraction, 2021) 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    1.311
_exptl_crystal_description       block
_exptl_crystal_F_000             316
_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_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0468P)^2^+0.3250P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0872
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2877
_reflns_number_total             2974
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc03814f2.cif
_cod_data_source_block           3OTMS
_cod_depositor_comments
'Adding full bibliography for 1574989--1574990.cif.'
_cod_original_cell_volume        760.580(15)
_cod_database_code               1574989
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.696
_shelx_estimated_absorpt_t_max   0.839
_shelx_res_checksum              60900