Dialkyl-Substituted Thieno[3,2-b]thiophene-Based Polymers Containing 2,2‘-Bithiophene, Thieno[3,2-b]thiophene, and Ethynylene Spacers
San Miguel, Lidaris; Matzger, Adam J.; Macromolecules 40 (2007) 9233–; doi:10.1021/ma702073m

data_1505169
_publ_section_title
;
 Dialkyl-Substituted Thieno[3,2-b]thiophene-Based Polymers Containing
 2,2&#x2018;-Bithiophene, Thieno[3,2-b]thiophene, and Ethynylene Spacers
;
_journal_issue                   26
_journal_name_full               Macromolecules
_journal_page_first              9233
_journal_paper_doi               10.1021/ma702073m
_journal_volume                  40
_journal_year                    2007
_chemical_formula_moiety         'C32 H44 S4'
_chemical_formula_sum            'C32 H44 S4'
_chemical_formula_weight         557.0
_chemical_name_common            T-dinonylT2-T
_chemical_name_systematic
;
poly(2-[2,2']bithiophen-5-yl-3,6-dinonylthieno[3,2-b]thiophene)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                95.1950(10)
_cell_angle_beta                 99.1370(10)
_cell_angle_gamma                97.2320(10)
_cell_formula_units_Z            1
_cell_length_a                   4.80255(9)
_cell_length_b                   9.70196(18)
_cell_length_c                   17.3834(3)
_cell_measurement_reflns_used    7241
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.5
_cell_measurement_theta_min      6.6
_cell_volume                     788.26(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'Rigaku RAXIS-SPIDER'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9340
_diffrn_reflns_theta_full        66.53
_diffrn_reflns_theta_max         66.53
_diffrn_reflns_theta_min         6.55
_exptl_absorpt_coefficient_mu    2.891
_exptl_absorpt_correction_T_max  0.8689
_exptl_absorpt_correction_T_min  0.5956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0686P)^2^+0.1057P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1363
_reflns_number_gt                1867
_reflns_number_total             2530
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma702073m-file004.cif
_cod_data_source_block           T-dinonylT2-T
_cod_depositor_comments
;
 Replacing the "?" symbol with the "'" symbol in the
 _chemical_name_systematic data item value.

 Antanas Vaitkus,
 2017-03-30
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1505169