Bifuran-bridged bisboranes: highly luminescent B-doped oligohetarenes
Riensch, Nicolas Alexander; Fest, Maximilian; Fritze, Lars; Helbig, Andreas; Krummenacher, Ivo; Braunschweig, Holger; Helten, Holger; New Journal of Chemistry 45 (2021) 14920–14924; doi:10.1039/D0NJ04297H

data_7059998
_publ_section_title
;
 Bifuran-bridged bisboranes: highly luminescent B-doped oligohetarenes
;
_journal_issue                   33
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14920
_journal_page_last               14924
_journal_paper_doi               10.1039/D0NJ04297H
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C46 H56 B2 O2 S2'
_chemical_formula_sum            'C49.72 H65.3 B2 O2.93 S2'
_chemical_formula_weight         795.58
_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_method           SHELXL-2018/3
_audit_update_record
;
2020-07-30 deposited with the CCDC.	2020-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.418(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.0812(14)
_cell_length_b                   9.6707(8)
_cell_length_c                   17.1517(15)
_cell_measurement_reflns_used    6736
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.49
_cell_measurement_theta_min      2.38
_cell_volume                     2367.7(4)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1182
_diffrn_reflns_av_unetI/netI     0.0756
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38075
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         2.495
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_T_max  0.6758
_exptl_absorpt_correction_T_min  0.5996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1362 before and 0.0855 after correction. The Ratio of minimum to maximum transmission is 0.8575. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_description       block
_exptl_crystal_F_000             858
_exptl_crystal_size_max          0.437
_exptl_crystal_size_mid          0.318
_exptl_crystal_size_min          0.159
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4662
_refine_ls_number_restraints     337
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0590
_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^)+(0.0575P)^2^+1.6376P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1596
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3672
_reflns_number_total             4662
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj04297h2.cif
_cod_data_source_block           LaFr013_MaFe_0m_a
_cod_depositor_comments          'Adding full bibliography for 7059998.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C49.72 H65.30 B2 O2.93 S2'
_cod_database_code               7059998
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              32299