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_1574990
_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         'C17 H13 B N2 S'
_chemical_formula_sum            'C17 H13 B N2 S'
_chemical_formula_weight         288.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-09-28
_audit_creation_method           'CIF-fill 1.4n (K.Radacki, 2005-23)'
_audit_update_record
;
2025-05-23 deposited with the CCDC.	2025-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.575(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1933(2)
_cell_length_b                   9.5312(2)
_cell_length_c                   13.9740(3)
_cell_measurement_reflns_used    10443
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.5990
_cell_measurement_theta_min      3.2510
_cell_volume                     1460.51(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (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 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 0.995
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  \w     42.00  92.00   0.50    0.20    --   84.34 -95.00 120.00  100
  2  \w   -129.00 -93.00   0.50    0.20    --  -79.50 -48.00 -73.04   72
  3  \w   -128.00 -93.00   0.50    0.20    --  -79.50 -51.00 -14.77   70
  4  \w   -115.00 -80.00   0.50    0.20    --  -66.00 -50.00 -53.62   70
  5  \w     38.00  99.00   0.50    0.20    --   84.34-124.00  65.00  122
  6  \w     34.00  60.00   0.50    0.20    --   22.00  58.00 -67.20   52
  7  \w     51.00  86.00   0.50    0.20    --   38.00  52.00   3.08   70
  8  \w     64.00  99.00   0.50    0.20    --   50.00  49.00-178.30   70
  9  \w   -115.00 -80.00   0.50    0.20    --  -66.00 -50.00 152.71   70
 10  \w   -110.00 -75.00   0.50    0.20    --  -62.00 -52.00  48.42   70
 11  \w    -97.00 -22.00   0.50    0.20    --  -69.54 126.00-150.00  150
 12  \w   -120.00 -86.00   0.50    0.20    --  -74.00 -59.00  25.87   68
 13  \w    -87.00 -52.00   0.50    0.20    --  -38.00 -50.00  57.84   70
 14  \w   -125.00 -91.00   0.50    0.20    --  -79.50 -60.00  16.75   68
 15  \w   -128.00 -93.00   0.50    0.20    --  -79.50 -52.00  54.58   70
 16  \w    -94.00 -59.00   0.50    0.20    --  -46.00 -51.00-155.64   70
 17  \w   -130.00 -91.00   0.50    0.20    --  -79.50 -41.00-123.17   78
 18  \w   -115.00 -80.00   0.50    0.20    --  -66.00 -47.00-119.79   70
 19  \w     34.00  60.00   0.50    0.20    --   22.00  57.00 -11.30   52
 20  \w     19.00  84.00   0.50    0.20    --   58.15-124.00  65.00  130
 21  \w     63.00  98.00   0.50    0.20    --   50.00  52.00 130.74   70
 22  \w   -128.00 -90.00   0.50    0.20    --  -78.00 -43.00  85.24   76
 23  \w     42.00  92.00   0.50    0.20    --   84.34 -95.00 -90.00  100
 24  \w    -99.00 -30.00   0.50    0.20    --  -76.37 124.00 144.00  138
 25  \w     34.00  84.00   0.50    0.20    --   76.32 -95.00  90.00  100
 26  \w     42.00  92.00   0.50    0.20    --   84.34 -95.00-180.00  100
 27  \w    -95.00 -23.00   0.50    0.20    --  -69.54 124.00 144.00  144
 28  \w     30.00 100.00   0.50    0.20    --   76.32-124.00  65.00  140
 29  \w     42.00  92.00   0.50    0.20    --   84.34 -95.00  90.00  100
 30  \w   -121.00 -81.00   0.50    0.20    --  -70.00 -38.00 163.54   80
 31  \w    -86.00 -13.00   0.50    0.20    --  -60.16 124.00 144.00  146
 32  \w   -124.00 -89.00   0.50    0.20    --  -78.00 -61.00-140.69   70
 33  \w   -117.00 -83.00   0.50    0.20    --  -70.00 -55.00 129.59   68
 34  \w    -97.00 -22.00   0.50    0.20    --  -69.54 126.00 -90.00  150
 35  \w     24.00  97.00   0.50    0.20    --   71.06-124.00  65.00  146
 36  \w     42.00  92.00   0.50    0.20    --   84.34 -95.00  60.00  100
 37  \w    -97.00 -22.00   0.50    0.20    --  -69.54 126.00  90.00  150
 38  \w   -125.00-100.00   0.50    0.20    --  -79.50-139.00 -21.15   50
 39  \w   -127.00 -89.00   0.50    0.20    --  -79.50-128.00 -49.01   76
;
_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      -0.0982992000
_diffrn_orient_matrix_UB_12      -0.0406191000
_diffrn_orient_matrix_UB_13      0.0579422000
_diffrn_orient_matrix_UB_21      -0.0341850000
_diffrn_orient_matrix_UB_22      0.1558410000
_diffrn_orient_matrix_UB_23      0.0063470000
_diffrn_orient_matrix_UB_31      -0.0944455000
_diffrn_orient_matrix_UB_32      -0.0141721000
_diffrn_orient_matrix_UB_33      -0.0961848000
_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  0.0329
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19282
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.715
_diffrn_reflns_theta_min         4.633
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_exptl_absorpt_coefficient_mu    1.888
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021) Empirical 
 absorption correction using spherical harmonics, implemented in SCALE3 
 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_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          0.280
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2851
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0724P)^2^+0.8215P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1324
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2581
_reflns_number_total             2851
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc03814f2.cif
_cod_data_source_block           3Ph
_cod_depositor_comments
'Adding full bibliography for 1574989--1574990.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1574990
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.620
_shelx_estimated_absorpt_t_max   0.895
_shelx_res_checksum              83149