Thiophene-Fused Borepins As Directly Functionalizable Boron-Containing π-Electron Systems.
Levine, David R.; Siegler, Maxime A.; Tovar, John D.; Journal of the American Chemical Society 136 (2014) 7132–7139; doi:10.1021/ja502644e

data_4121742
_publ_section_title
;
 Thiophene-Fused Borepins As Directly Functionalizable Boron-Containing
 \p-Electron Systems.
;
_journal_issue                   19
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7132
_journal_page_last               7139
_journal_paper_doi               10.1021/ja502644e
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C19 H17 B S2'
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 ? 
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_cell_measurement_reflns_used    7412
_cell_measurement_temperature    110(2)
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
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_diffrn_radiation_monochromator  mirror
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_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0143
_diffrn_reflns_av_sigmaI/netI    0.0124
_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_theta_max         71.46
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_exptl_absorpt_correction_T_max  0.624
_exptl_absorpt_correction_T_min  0.387
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.227
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_refine_ls_extinction_coef       0.0037(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.072
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0297
_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^)+(0.0404P)^2^+0.8435P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0795
_reflns_number_gt                3073
_reflns_number_total             3190
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja502644e_si_003.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 4121742--4121743.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4121742