O,S-Chelated bis(pentafluorophenyl)boron and diphenylboron-β-thioketonates: synthesis, photophysical, electrochemical and NLO properties.
Murali, Anna Chandrasekar; Panda, Rudrashish; Kannan, Ramkumar; Das, Ritwick; Venkatasubbaiah, Krishnan; Dalton transactions (Cambridge, England : 2003) 53 (2024) 17263–17271; doi:10.1039/d4dt02471k

data_1572682
_publ_section_title
;
 O,S-Chelated bis(pentafluorophenyl)boron and
 diphenylboron-&#x3b2;-thioketonates: synthesis, photophysical,
 electrochemical and NLO properties.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17263
_journal_page_last               17271
_journal_paper_doi               10.1039/d4dt02471k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C27 H11 B F10 O S'
_chemical_formula_sum            'C27 H11 B F10 O S'
_chemical_formula_weight         584.23
_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
_audit_creation_date             2024-04-25
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_audit_update_record
;
2024-08-30 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                72.326(3)
_cell_angle_beta                 70.919(2)
_cell_angle_gamma                76.257(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3857(2)
_cell_length_b                   10.9581(4)
_cell_length_c                   12.3752(4)
_cell_measurement_reflns_used    14605
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.6330
_cell_measurement_theta_min      3.8870
_cell_volume                     1132.47(6)
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -72.00  19.00   0.50    0.18    --  -38.50  96.00  76.00  182
  2  \w      3.00  83.00   0.50    0.18    --   49.31 -96.00 -32.00  160
  3  \w     40.00 106.00   0.50    0.71    --  107.46 -96.00 -32.00  132
  4  \w   -105.00 -35.00   0.50    0.18    --  -38.50 -37.00   0.00  140
  5  \w   -101.00 -25.00   0.50    0.18    --  -38.50 -61.00 -65.85  152
  6  \w    -20.00  55.00   0.50    0.18    --   49.31 -19.00 150.00  150
  7  \w    -13.00  61.00   0.50    0.18    --   49.31 -57.00  60.00  148
  8  \w    -17.00  53.00   0.50    0.18    --   49.31 -37.00  90.00  140
  9  \w    -17.00  53.00   0.50    0.18    --   49.31 -37.00 -60.00  140
 10  \w     43.00 112.00   0.50    0.71    --  107.46 -45.00-180.00  138
 11  \w     43.00 131.00   0.50    0.71    --  107.46 -77.00 120.00  176
 12  \w     99.00 176.00   0.50    0.71    --  107.46  15.00  60.00  154
 13  \w     43.00 112.00   0.50    0.71    --  107.46 -45.00   0.00  138
 14  \w    103.00 172.00   0.50    0.71    --  107.46  77.00   0.00  138
 15  \w     45.00 113.00   0.50    0.71    --  107.46-125.00  90.00  136
 16  \w    104.00 176.00   0.50    0.71    --  107.46  30.00  90.00  144
 17  \w     45.00 113.00   0.50    0.71    --  107.46-125.00 150.00  136
 18  \w     45.00 121.00   0.50    0.71    --  107.46 -61.00 -60.00  152
 19  \w     45.00 121.00   0.50    0.71    --  107.46 -61.00  90.00  152
 20  \w     91.00 170.00   0.50    0.71    --  107.46  67.00 142.46  158
 21  \w     39.00 116.00   0.50    0.71    --  107.46 -15.00  90.00  154
 22  \w     45.00 113.00   0.50    0.71    --  107.46-125.00   0.00  136
 23  \w     39.00 107.00   0.50    0.71    --  107.46 -94.00  60.00  136
 24  \w     39.00 107.00   0.50    0.71    --  107.46 -94.00-120.00  136
 25  \w    103.00 172.00   0.50    0.71    --  107.46  77.00-150.00  138
 26  \w     39.00 107.00   0.50    0.71    --  107.46 -94.00 -90.00  136
 27  \w     99.00 176.00   0.50    0.71    --  107.46  15.00   0.00  154
 28  \w     39.00 107.00   0.50    0.71    --  107.46 -94.00  90.00  136
 29  \w    103.00 172.00   0.50    0.71    --  107.46  45.00 -60.00  138
 30  \w     45.00 122.00   0.50    0.71    --  107.46-138.00  54.94  154
 31  \w    104.00 175.00   0.50    0.71    --  107.46  96.00  76.00  142
 32  \w   -101.00 -27.00   0.50    0.18    --  -38.50 -57.00  90.00  148
 33  \w   -102.00 -20.00   0.50    0.18    --  -38.50 -71.00-160.12  164
 34  \w     38.00  88.00   0.50    0.18    --   49.31  57.00-120.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1172105000
_diffrn_orient_matrix_UB_12      -0.0484109000
_diffrn_orient_matrix_UB_13      0.1176844000
_diffrn_orient_matrix_UB_21      0.0205345000
_diffrn_orient_matrix_UB_22      0.1071572000
_diffrn_orient_matrix_UB_23      0.0479434000
_diffrn_orient_matrix_UB_31      -0.1293619000
_diffrn_orient_matrix_UB_32      0.0920382000
_diffrn_orient_matrix_UB_33      -0.0481872000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18114
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.061
_diffrn_reflns_theta_min         3.900
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.248
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_preparation       Dichloromethane/n-hexane
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.0015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0452P)^2^+0.8258P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0916
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4587
_reflns_number_total             4725
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02471k2.cif
_cod_data_source_block           kv_acm_ar_7_auto
_cod_depositor_comments
'Adding full bibliography for 1572679--1572683.cif.'
_cod_original_cell_volume        1132.48(7)
_cod_database_code               1572682
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N B F O S'
_shelx_estimated_absorpt_t_max   0.806
_shelx_estimated_absorpt_t_min   0.774
_diffrn_oxdiff_digest_frames
;
01e810fb00321f2bb742480256ca11e9f0000348bef
;
_diffrn_oxdiff_digest_hkl
;
0153951c15686c6462d62b43a59ffd55d3395f
;
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C2(H2), C5(H5), C12(H12), C15(H15), C14(H14), C6(H6), C7(H7),
 C11(H11), C13(H13), C8(H8)
;
_shelx_res_checksum              75248
_shelx_hkl_checksum              11677
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.519
_oxdiff_exptl_absorpt_empirical_full_min 0.718