Chlorination: A General Route toward Electron Transport in Organic Semiconductors
Ming Lee Tang; Joon Hak Oh; Anna Devi Reichardt; Zhenan Bao; Journal of the American Chemical Society 131 (2009) 3733–3740; doi:10.1021/ja809045s

data_4104022
_publ_section_title
;
 Chlorination: A General Route toward Electron Transport in Organic
 Semiconductors
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3733
_journal_page_last               3740
_journal_paper_doi               10.1021/ja809045s
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C42 H48 Cl4 S Si2'
_chemical_formula_sum            'C42 H48 Cl4 S Si2'
_chemical_formula_weight         782.84
_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                101.950(3)
_cell_angle_beta                 92.574(3)
_cell_angle_gamma                94.037(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1232(4)
_cell_length_b                   14.3079(6)
_cell_length_c                   17.3010(8)
_cell_measurement_reflns_used    7151
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      68.50
_cell_measurement_theta_min      2.62
_cell_volume                     1958.72(16)
_computing_cell_refinement       'APEX2 (Bruker-AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker-AXS, 2006)'
_computing_data_reduction        'APEX2 (Bruker-AXS, 2006)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material
; 
SHELX97-2 (Sheldrick, 2008) and local procedures 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker X8 Proteum diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'graded multilayer optics'
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0761
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7143
_diffrn_reflns_theta_full        68.64
_diffrn_reflns_theta_max         68.64
_diffrn_reflns_theta_min         2.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.051
_exptl_absorpt_correction_T_max  0.9606
_exptl_absorpt_correction_T_min  0.5382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs in APEX2 (BrukerAXS, 2006)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         7143
_refine_ls_number_restraints     112
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0646P)^2^+2.6355P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1345
_reflns_number_gt                5052
_reflns_number_total             7143
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja809045s_si_001.cif
_cod_data_source_block           x08024
_cod_database_code               4104022