Benzo[b]thiophene-Fused Boron and Silicon Ladder Acenes
Mercier, Lauren G.; Piers, Warren E.; Harrington, Ross W.; Clegg, William; Organometallics 32 (2013) 6820–; doi:10.1021/om4004187

data_4081745
_publ_section_title
;
 Benzo[b]thiophene-Fused Boron and Silicon Ladder Acenes
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              6820
_journal_paper_doi               10.1021/om4004187
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C34 H30 B2 S2'
_chemical_formula_sum            'C34 H30 B2 S2'
_chemical_formula_weight         524.32
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.151(3)
_cell_angle_beta                 91.567(3)
_cell_angle_gamma                108.005(3)
_cell_formula_units_Z            2
_cell_length_a                   7.560(2)
_cell_length_b                   12.147(3)
_cell_length_c                   16.785(4)
_cell_measurement_reflns_used    6999
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.25
_cell_volume                     1446.9(6)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Rigaku CrystalClear'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.882
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_device_type
'Crystal Logic diffractometer with Rigaku Saturn 724+ CCD'
_diffrn_measurement_method       'thick-slice \w scans'
_diffrn_radiation_monochromator  'Silicon double crystal'
_diffrn_radiation_source         'Diamond Light Source beamline I19'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13214
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         6409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0696P)^2^+0.2541P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1331
_reflns_number_gt                5138
_reflns_number_total             6409
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om4004187_si_001.cif
_cod_data_source_block           wp38_4-anti
_cod_database_code               4081745