Thiophene-fused boracycles as photoactive analogues of diboraanthracenes.
Sa, Shreenibasa; Murali, Anna Chandrasekar; Nayak, Prakash; Venkatasubbaiah, Krishnan; Chemical communications (Cambridge, England) 57 (2021) 10170–10173; doi:10.1039/d1cc03323a

data_7128972
_publ_section_title
;
 Thiophene-fused boracycles as photoactive analogues of diboraanthracenes.
;
_journal_issue                   79
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10170
_journal_page_last               10173
_journal_paper_doi               10.1039/d1cc03323a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C28 H30 B2 S2'
_chemical_formula_sum            'C28 H30 B2 S2'
_chemical_formula_weight         452.26
_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
_audit_creation_date             2019-01-19
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2021-06-22 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.4946(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.54815(16)
_cell_length_b                   14.5492(2)
_cell_length_c                   8.34333(15)
_cell_measurement_reflns_used    5648
_cell_measurement_temperature    297.6(8)
_cell_measurement_theta_max      74.9310
_cell_measurement_theta_min      4.2070
_cell_volume                     1269.49(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.6(8)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.976
_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   -105.00 -35.00   0.50    5.30    --  -38.50 -37.00-155.00  140
  2  \w    -42.00  28.00   0.50    5.30    --  -38.50  37.00   0.00  140
  3  \w    -17.00  53.00   0.50    5.30    --   49.56 -37.00-155.00  140
  4  \w     46.00 116.00   0.50    5.30    --   49.56  37.00   0.00  140
  5  \w     36.00 106.00   0.50   21.19    --  102.63 -37.00-155.00  140
  6  \w    100.00 169.00   0.50   21.19    --  102.63  37.00   0.00  138
  7  \w   -105.00 -35.00   0.50    5.30    --  -38.50 -37.00-120.00  140
  8  \w    -13.00  61.00   0.50    5.30    --   49.56 -57.00  90.00  148
  9  \w     46.00 116.00   0.50    5.30    --   49.56  37.00  60.00  140
 10  \w     40.00 116.00   0.50   21.19    --  102.63 -61.00 -60.00  152
 11  \w     38.00 107.00   0.50   21.19    --  102.63 -45.00-120.00  138
 12  \w     38.00 107.00   0.50   21.19    --  102.63 -45.00 -60.00  138
 13  \w     94.00 168.00   0.50   21.19    --  102.63 125.00-120.00  148
 14  \w     98.00 167.00   0.50   21.19    --  102.63  45.00-120.00  138
 15  \w     40.00 116.00   0.50   21.19    --  102.63 -61.00   0.00  152
 16  \w     38.00 118.00   0.50   21.19    --  102.63-125.00 -90.00  160
 17  \w     72.00 102.00   0.50   21.19    --  102.63 -45.00   0.00   60
 18  \w     38.00  68.00   0.50   21.19    --  102.63 -45.00   0.00   60
;
_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      -0.0295865000
_diffrn_orient_matrix_UB_12      0.0113129000
_diffrn_orient_matrix_UB_13      -0.1846826000
_diffrn_orient_matrix_UB_21      0.1264900000
_diffrn_orient_matrix_UB_22      -0.0486468000
_diffrn_orient_matrix_UB_23      -0.0210566000
_diffrn_orient_matrix_UB_31      -0.0695305000
_diffrn_orient_matrix_UB_32      -0.0933546000
_diffrn_orient_matrix_UB_33      -0.0113645000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0963
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9588
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.394
_diffrn_reflns_theta_min         4.227
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.979
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46b (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_description       needle
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2563
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0680
_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^)+(0.1279P)^2^+0.2218P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1955
_refine_ls_wR_factor_ref         0.2030
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2191
_reflns_number_total             2563
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc03323a2.cif
_cod_data_source_block           kv-sns-tbxyl
_cod_depositor_comments
'Adding full bibliography for 7128971--7128972.cif.'
_cod_original_cell_volume        1269.49(4)
_cod_database_code               7128972
_chemical_oxdiff_formula         'C56 H60 B4 S4 '
_diffrn_oxdiff_ac3_digest_frames
;
018cf0367350379a05b5496a546e0fb5d800026d88d
;
_diffrn_oxdiff_ac3_digest_hkl
;
01dea1d8df717f085386a6005ef694e91d1f89
;
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C10(H10)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_shelx_res_checksum              97605
_shelx_shelxl_version_number     2016/4
_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 3.781
_oxdiff_exptl_absorpt_empirical_full_min 0.356