Oligothiophene Tetracyanobutadienes: Alternative Donor−Acceptor Architectures for Molecular and Polymeric Materials†
Pappenfus, Ted M.; Schneiderman, Deborah K.; Casado, Juan; López Navarrete, Juan T.; Ruiz Delgado, M. Carmen; Zotti, Gianni; Vercelli, Barbara; Lovander, Matthew D.; Hinkle, Lindsay M.; Bohnsack, Jon N.; Mann, Kent R.; Chemistry of Materials 23 (2011) 823–; doi:10.1021/cm102128g

data_4000703
_publ_section_title
;
 Oligothiophene Tetracyanobutadienes: Alternative Donor&#x2212;Acceptor
 Architectures for Molecular and Polymeric Materials&#x2020;
;
_journal_issue                   3
_journal_name_full               'Chemistry of Materials'
_journal_page_first              823
_journal_paper_doi               10.1021/cm102128g
_journal_volume                  23
_journal_year                    2011
_chemical_formula_moiety         'C42 H46 S6'
_chemical_formula_sum            'C42 H46 S6'
_chemical_formula_weight         743.15
_chemical_name_common            10051m
_chemical_name_systematic
; 
 10051m 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.283(3)
_cell_angle_beta                 82.706(4)
_cell_angle_gamma                78.117(4)
_cell_formula_units_Z            1
_cell_length_a                   5.9336(17)
_cell_length_b                   7.310(2)
_cell_length_c                   22.707(6)
_cell_measurement_reflns_used    4313
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.415
_cell_measurement_theta_min      5.445
_cell_volume                     950.1(5)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART platform CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            11082
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         0.91
_exptl_absorpt_coefficient_mu    0.390
_exptl_absorpt_correction_T_max  0.9884
_exptl_absorpt_correction_T_min  0.8289
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             394
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         4313
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0350P)^2^+0.6737P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                3304
_reflns_number_total             4313
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm102128g_si_002.cif
_cod_data_source_block           10051m
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4000703