Toward a Rational Design of Poly(2,7-Carbazole) Derivatives for Solar Cells
Nicolas Blouin; Alexandre Michaud; David Gendron; Salem Wakim; Emily Blair; Rodica Neagu-Plesu; Michel Belletête; Gilles Durocher; Ye Tao; Mario Leclerc; Journal of the American Chemical Society 130 (2008) 732–742; doi:10.1021/ja0771989

data_4107287
_publ_contact_author_address
;
      
      D\'epartement de Chimie
      Pavillon Alexandre-Vachon, Local 2240-D
      Universit\'e Laval
      Qu\'ebec, Canada
      G1K 7P4
;
_publ_contact_author_email       mario.leclerc@chm.ulaval.ca
_publ_contact_author_fax         418-656-7916
_publ_contact_author_name        'Mario Leclerc'
_publ_contact_author_phone       '418 656-5140'
_publ_section_title
;
 Toward a Rational Design of Poly(2,7-Carbazole) Derivatives for Solar
 Cells
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              732
_journal_page_last               742
_journal_paper_doi               10.1021/ja0771989
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C5 H Br Cl N3 S'
_chemical_formula_sum            'C5 H Br Cl N3 S'
_chemical_formula_weight         250.51
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 90.057(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.970(3)
_cell_length_b                   17.147(13)
_cell_length_c                   10.871(8)
_cell_measurement_reflns_used    3204
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.67
_cell_measurement_theta_min      2.22
_cell_volume                     740.0(10)
_computing_cell_refinement       'APEX 2 (Bruker, 2005b)'
_computing_data_collection       'APEX 2 (Bruker, 2005b)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Smart APEX II CCD'
_diffrn_measurement_method       \w
_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  0.0547
_diffrn_reflns_av_sigmaI/netI    0.1226
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6688
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    6.122
_exptl_absorpt_correction_T_max  0.9413
_exptl_absorpt_correction_T_min  0.8376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.248
_exptl_crystal_description       Block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.646
_refine_diff_density_min         -1.059
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1287
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1395
_reflns_number_gt                980
_reflns_number_total             1287
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0771989-file002.cif
_cod_data_source_block           mle011b
_cod_database_code               4107287