Aryl-aryl coupling in a polycyclic aromatic hydrocarbon with embedded tetracoordinate boron centre.
Kirschner, Sven; Bao, Song-Song; Fengel, Melina K.; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias; Organic & biomolecular chemistry 17 (2019) 5060–5065; doi:10.1039/c9ob00618d

data_7156813
_publ_section_title
;
 Aryl-aryl coupling in a polycyclic aromatic hydrocarbon with embedded
 tetracoordinate boron centre.
;
_journal_issue                   20
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              5060
_journal_page_last               5065
_journal_paper_doi               10.1039/c9ob00618d
_journal_volume                  17
_journal_year                    2019
_chemical_formula_moiety         'C39 H41 B2, C16 H32 Li O4, C6 H6'
_chemical_formula_sum            'C61 H79 B2 Li O4'
_chemical_formula_weight         904.80
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_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-03-15 deposited with the CCDC.    2019-04-29 downloaded from the CCDC.
;
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_diffrn_ambient_temperature      173(2)
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_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       \w
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_diffrn_reflns_av_unetI/netI     0.0798
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_diffrn_reflns_theta_min         1.881
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
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_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_crystal_colour            colourless
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_exptl_crystal_description       plate
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1445
_refine_ls_R_factor_gt           0.0788
_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^)+(0.0817P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.1864
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5498
_reflns_number_total             9518
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ob00618d2.cif
_cod_data_source_block           wa2510
_cod_depositor_comments
'Adding full bibliography for 7156813--7156816.cif.'
_cod_database_code               7156813
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.979
_shelx_estimated_absorpt_t_max   0.993
_shelx_res_checksum              27763