New Alternative Donor−Acceptor Arranged Poly(Aryleneethynylene)s and Their Related Compounds Composed of Five-Membered Electron-Accepting 1,3,4-Thiadiazole, 1,2,4-Triazole, or 3,4-Dinitrothiophene Units: Synthesis, Packing Structure, and Optical Properties
Yasuda, Takuma; Imase, Tatsuya; Nakamura, Yoshiyuki; Yamamoto, Takakazu; Macromolecules 38 (2005) 4687–; doi:10.1021/ma050398p

data_1506420
_publ_section_title
;
 New Alternative Donor&#x2212;Acceptor Arranged Poly(Aryleneethynylene)s
 and Their Related Compounds Composed of Five-Membered Electron-Accepting
 1,3,4-Thiadiazole, 1,2,4-Triazole, or 3,4-Dinitrothiophene Units:&#x00A0;
 Synthesis, Packing Structure, and Optical Properties
;
_journal_issue                   11
_journal_name_full               Macromolecules
_journal_page_first              4687
_journal_paper_doi               10.1021/ma050398p
_journal_volume                  38
_journal_year                    2005
_chemical_formula_moiety         'C20 H10 N2 O4 S '
_chemical_formula_sum            'C20 H10 N2 O4 S'
_chemical_formula_weight         374.37
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.307(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.337(2)
_cell_length_b                   13.479(3)
_cell_length_c                   12.811(3)
_cell_measurement_reflns_used    5587
_cell_measurement_temperature    113.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1721.7(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9700
_diffrn_measured_fraction_theta_max 0.9700
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25684
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             768.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3045
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 1.0000\s(Fo^2^) + 0.5000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0430
_reflns_number_gt                3045
_reflns_number_total             4007
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ma050398psi20050224_042820.cif
_cod_data_source_block           '__yas1632'
_cod_original_cell_volume        1721.6(6)
_cod_original_formula_sum        'C20 H10 N2 O4 S '
_cod_database_code               1506420