Electrogenerated Low Band Gap Polymers Based on the 3-Cyano-4-methoxythiophene Building Block
Hergué, Noémie; Mallet, Charlotte; Frère, Pierre; Allain, Magali; Roncali, Jean; Macromolecules 42 (2009) 5593–; doi:10.1021/ma900593u

data_1513289
_publ_section_title
;
 Electrogenerated Low Band Gap Polymers Based on the
 3-Cyano-4-methoxythiophene Building Block
;
_journal_issue                   15
_journal_name_full               Macromolecules
_journal_page_first              5593
_journal_paper_doi               10.1021/ma900593u
_journal_volume                  42
_journal_year                    2009
_chemical_formula_moiety         'C12 H9 N1 O3 S2'
_chemical_formula_sum            'C12 H9 N O3 S2'
_chemical_formula_weight         279.32
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2008-05-19T10:10:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                83.11(2)
_cell_angle_beta                 70.55(1)
_cell_angle_gamma                88.10(2)
_cell_formula_units_Z            2
_cell_length_a                   7.546(2)
_cell_length_b                   8.216(1)
_cell_length_c                   10.256(2)
_cell_measurement_reflns_used    3470
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.94
_cell_volume                     595.2(2)
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'DIAMOND 3.1f (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.884
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7576
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_T_max  0.9492
_exptl_absorpt_correction_T_min  0.8999
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
; 
PLATON-ABSGAUSS : Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13 
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0463P)^2^+0.1401P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0956
_reflns_number_gt                1790
_reflns_number_total             2416
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma900593usup1.cif
_cod_data_source_block           nanny
_cod_database_code               1513289