Isomerically pure electron-deficient anthradithiophenes and their acceptor performance in polymer solar cells
Zhong Li; Yee-Fun Lim; Jongbok Kim; Sean Parkin; Yueh-Lin Loo; George Malliaras; John E.Anthony; Chem.Commun. 47 (2011) 7617–; doi:10.1039/c1cc12410b

data_7106611
_publ_section_title
;
 Isomerically pure electron-deficient anthradithiophenes and their
 acceptor performance in polymer solar cells
;
_journal_name_full               Chem.Commun.
_journal_page_first              7617
_journal_paper_doi               10.1039/c1cc12410b
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C44 H52 N2 O2 S2 Si2'
_chemical_formula_sum            'C44 H52 N2 O2 S2 Si2'
_chemical_formula_weight         761.18
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.683(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.6703(3)
_cell_length_b                   16.2068(4)
_cell_length_c                   12.0490(3)
_cell_measurement_reflns_used    9289
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      68.44
_cell_measurement_theta_min      4.33
_cell_volume                     1995.95(9)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker-AXS, 2006)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELX-97 (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 5.6
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            47559
_diffrn_reflns_theta_full        68.59
_diffrn_reflns_theta_max         68.59
_diffrn_reflns_theta_min         4.33
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.087
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs in APEX2 (BrukerAXS, 2006)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3647
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0470
_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^)+(0.0749P)^2^+1.9380P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1445
_reflns_number_gt                3522
_reflns_number_total             3647
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1cc12410b.txt
_cod_data_source_block           x10193t4
_cod_original_cell_volume        1995.94(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7106611