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_7156816
_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         'C33 H23 B O, C H Cl3'
_chemical_formula_sum            'C34 H24 B Cl3 O'
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_space_group_IT_number           2
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_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2019-03-15 deposited with the CCDC.    2019-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                114.953(9)
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_cell_formula_units_Z            2
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_cell_length_c                   12.6492(17)
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_cell_measurement_temperature    173(2)
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_cell_measurement_theta_min      3.3
_cell_volume                     1410.5(4)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008) '
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008) '
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       \w
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_diffrn_reflns_number            10209
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_exptl_absorpt_coefficient_mu    0.352
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULABS (Spek, 2003; Blessing, 1995)'
_exptl_crystal_colour            'brown yellow'
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_refine_ls_R_factor_all          0.2127
_refine_ls_R_factor_gt           0.0966
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1969
_refine_ls_wR_factor_ref         0.2301
_reflns_number_gt                1856
_reflns_number_total             4917
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c9ob00618d2.cif
_cod_data_source_block           wa940
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7156813--7156816.cif.
;
_cod_original_cell_volume        1410.5(3)
_cod_database_code               7156816