Synthesis of novel thieno[3,2-b]thienobis(silolothiophene) based low bandgap polymers for organic photovoltaics
Bob Schroeder; Raja Ashraf; Stuart Thomas; Andrew White; Laure Biniek; Christian Nielsen; Weimin Zhang; Zheng Huang; Pabitra Shakya Tuladhar; Scott Watkins; Thomas Anthopoulos; James R. Durrant; Iain McCulloch; Chem.Commun. 48 (2012) 7699–; doi:10.1039/c2cc33718e

data_7108090
_publ_section_title
;
 Synthesis of novel thieno[3,2-b]thienobis(silolothiophene) based low
 bandgap polymers for organic photovoltaics
;
_journal_name_full               Chem.Commun.
_journal_page_first              7699
_journal_paper_doi               10.1039/c2cc33718e
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C52 H88 S4 Si4'
_chemical_formula_sum            'C52 H88 S4 Si4'
_chemical_formula_weight         953.82
_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                64.485(3)
_cell_angle_beta                 64.935(3)
_cell_angle_gamma                85.259(3)
_cell_formula_units_Z            1
_cell_length_a                   11.9054(4)
_cell_length_b                   11.9347(4)
_cell_length_c                   12.3649(4)
_cell_measurement_reflns_used    5721
_cell_measurement_temperature    173
_cell_measurement_theta_max      32.5666
_cell_measurement_theta_min      3.2193
_cell_volume                     1425.49(10)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 15.9825
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15902
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         32.64
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    0.282
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         9276
_refine_ls_number_restraints     305
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0484
_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^)+(0.0681P)^2^+0.2199P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1404
_reflns_number_gt                6934
_reflns_number_total             9276
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc33718e.txt
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7108090