Synthesis and Supramolecular Organization of Regioregular Polythiophene Block Oligomers
Sébastien Clément; Franck Meyer; Julien De Winter; Olivier Coulembier; Christophe M. L. Vande Velde; Matthias Zeller; Pascal Gerbaux; Jean-Yves Balandier; Sergey Sergeyev; Roberto Lazzaroni; Yves Geerts; Philippe Dubois; Journal of Organic Chemistry 75 (2010) 1561–1568; doi:10.1021/jo902490m

data_4025261
_publ_section_title
;
 Synthesis and Supramolecular Organization of Regioregular Polythiophene
 Block Oligomers
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1561
_journal_page_last               1568
_journal_paper_doi               10.1021/jo902490m
_journal_volume                  75
_journal_year                    2010
_chemical_formula_moiety         'C12 H8 Br2 S'
_chemical_formula_sum            'C12 H8 Br2 S'
_chemical_formula_weight         344.06
_chemical_name_common            2,5-dibromo-3-\b-styrylthiophene
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.043(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.9416(5)
_cell_length_b                   14.6497(18)
_cell_length_c                   9.9791(13)
_cell_measurement_reflns_used    2312
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.85
_cell_measurement_theta_min      2.48
_cell_volume                     571.88(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Mercury, ORTEP-III for Windows'
_computing_publication_material  'WinGX,PLATON '
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Bruker APEX-II on four-circle goniometer'
_diffrn_measurement_method       \w-scans
_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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3487
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         31.33
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    7.231
_exptl_absorpt_correction_T_max  0.219
_exptl_absorpt_correction_T_min  0.112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS 2008/1'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.998
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.976
_refine_diff_density_min         -1.142
_refine_diff_density_rms         0.168
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.056(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2500
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0510P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0903
_reflns_number_gt                2378
_reflns_number_total             2500
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo902490m_si_001.cif
_cod_data_source_block           2
_cod_database_code               4025261