The effect of regioisomerism on the crystal packing and device performance of desymmetrized anthradithiophenes
Rawad K. Hallani; Karl J. Thorley; Anna K. Hailey; Sean R. Parkin; Yueh-Lin Loo; John E. Anthony; Journal of Materials Chemistry C 3 (2015) 8956–8962; doi:10.1039/C5TC02145F

data_7234417
_publ_section_title
;
 The effect of regioisomerism on the crystal packing and device
 performance of desymmetrized anthradithiophenes
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8956
_journal_page_last               8962
_journal_paper_doi               10.1039/C5TC02145F
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C32 H36 S2 Si, C31 H33 S2 Si, C H3'
_chemical_formula_sum            'C32 H36 S2 Si'
_chemical_formula_weight         512.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 106.356(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.6511(5)
_cell_length_b                   19.2711(5)
_cell_length_c                   16.3771(4)
_cell_measurement_reflns_used    9773
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      67.90
_cell_measurement_theta_min      2.47
_cell_volume                     5648.2(3)
_computing_cell_refinement       '<i>APEX2</i> (Bruker-AXS, 2006)'
_computing_data_collection       '<i>APEX2</i> (Bruker-AXS, 2006)'
_computing_data_reduction        '<i>APEX2</i> (Bruker-AXS, 2006)'
_computing_molecular_graphics    '<i>XP in SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material
'<i>SHELX</i> (Sheldrick, 2008) and <i>CIFFIX</i> (Parkin, 2013)'
_computing_structure_refinement  '<i>SHELXL-2014/7</i> (Sheldrick, 2015b)'
_computing_structure_solution    '<i>SHELXT</i> (Sheldrick, 2015a)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker X8 Proteum diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            59932
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.933
_diffrn_reflns_theta_min         2.469
_diffrn_source                   'fine-focus rotating anode'
_exptl_absorpt_coefficient_mu    2.239
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '<i>SADABS</i> (Krause et al., 2015)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_description       block
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.115
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         9853
_refine_ls_number_restraints     498
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0866
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1580P)^2^+6.2276P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2408
_refine_ls_wR_factor_ref         0.2837
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6868
_reflns_number_total             9853
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2015-3-8956.cif
_cod_data_source_block           x13371x
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7234417
_shelx_estimated_absorpt_t_min   0.573
_shelx_estimated_absorpt_t_max   0.783
_exptl_absorpt_special_details
; 
In addition to absorption, multi-scan techniques also correct other slowly 
varying changes in scale factor over reciprocal space, such as those caused 
by x-ray beam inhomogeneity, goniometer imperfection, crystal decomposition, 
crystal longer than the x-ray beam cross section, absorption by the crystal 
mount etc.  These account, by and large, for much of the difference between 
estimated values of Tmin and Tmax and the _exptl_absorpt_correction_ values. 
;
_shelx_res_checksum              95621
_shelx_hkl_checksum              53579