Tuning the Absorption, Charge Transport Properties, and Solar Cell Efficiency with the Number of Thienyl Rings in Platinum-Containing Poly(aryleneethynylene)s
Wai-Yeung Wong; Xing-Zhu Wang; Ze He; Kwok-Kwan Chan; Aleksandra B. Djurišić; Kai-Yin Cheung; Cho-Tung Yip; Alan Man-Ching Ng; Yan Yan Xi; Chris S. K. Mak; Wai-Kin Chan; Journal of the American Chemical Society 129 (2007) 14372–14380; doi:10.1021/ja074959z

data_4110162
_publ_section_title
;
 Tuning the Absorption, Charge Transport Properties, and Solar Cell
 Efficiency with the Number of Thienyl Rings in Platinum-Containing
 Poly(aryleneethynylene)s
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14372
_journal_page_last               14380
_journal_paper_doi               10.1021/ja074959z
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C41 H50 Br2 N2 O S6'
_chemical_formula_weight         939.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/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                 92.642(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.6527(14)
_cell_length_b                   4.1102(4)
_cell_length_c                   37.163(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2235.8(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Smart CCD'
_diffrn_measurement_method       '\w and \f 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  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            10008
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    2.126
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       plate
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.259
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3843
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0767P)^2^+3.6671P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1428
_refine_ls_wR_factor_ref         0.1635
_reflns_number_gt                2493
_reflns_number_total             3843
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja074959zsi20070705_083707.cif
_cod_data_source_block           wy1615wm
_cod_database_code               4110162