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_7106612
_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, C7 H8'
_chemical_formula_sum            'C51 H60 N2 O2 S2 Si2'
_chemical_formula_weight         853.31
_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                63.054(1)
_cell_angle_beta                 77.064(1)
_cell_angle_gamma                89.140(1)
_cell_formula_units_Z            2
_cell_length_a                   11.1843(3)
_cell_length_b                   14.8367(4)
_cell_length_c                   15.7732(4)
_cell_measurement_reflns_used    9786
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      68.21
_cell_measurement_theta_min      3.43
_cell_volume                     2262.72(11)
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32152
_diffrn_reflns_theta_full        68.21
_diffrn_reflns_theta_max         68.21
_diffrn_reflns_theta_min         3.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.897
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs in APEX2 (BrukerAXS, 2006)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'subhedral rod'
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         8163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0351
_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^)+(0.0540P)^2^+1.0456P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.0964
_reflns_number_gt                7758
_reflns_number_total             8163
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1cc12410b.txt
_cod_data_source_block           x10148
_cod_original_cell_volume        2262.72(10)
_cod_database_code               7106612