Donor-Mediated Band Gap Reduction in a Homologous Series of Conjugated Polymers
Christopher A. Thomas; Kyukwan Zong; Khalil A. Abboud; Peter J. Steel; John R. Reynolds; Journal of the American Chemical Society 126 (2004) 16440–16450; doi:10.1021/ja048637w

data_4113320
_publ_section_title
;
 Donor-Mediated Band Gap Reduction in a Homologous Series of Conjugated
 Polymers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16440
_journal_page_last               16450
_journal_paper_doi               10.1021/ja048637w
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C13 H9 N O2 S2'
_chemical_formula_sum            'C13 H9 N O2 S2'
_chemical_formula_weight         275.33
_chemical_name_common            Th-CNV-EDOT
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_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.430(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.9420(10)
_cell_length_b                   10.082(2)
_cell_length_c                   23.879(3)
_cell_measurement_reflns_used    61
_cell_measurement_temperature    148(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      7
_cell_volume                     1189.7(4)
_computing_cell_refinement       xscans
_computing_data_collection       xscans
_computing_data_reduction        xscans
_computing_molecular_graphics    xp
_computing_publication_material  xcif
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      148(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Siemens P4s'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.1100
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            2134
_diffrn_reflns_theta_full        23.98
_diffrn_reflns_theta_max         23.98
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        19
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_description       needle
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.88
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    0.980
_refine_ls_goodness_of_fit_ref   0.757
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.757
_refine_ls_restrained_S_gt       0.980
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0280P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0738
_reflns_number_gt                1032
_reflns_number_total             1872
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja048637wsi20040413_011707_3.cif
_cod_data_source_block           3jr12
_cod_database_code               4113320