Photophysical Properties and Electropolymerization of Gold Complexes of 3,3''-Diethynyl-2,2':5',2''-terthiophene
Angela M. Kuchison; Michael O. Wolf; Brian O. Patrick; Inorganic Chemistry 49 (2010) 8802–8812; doi:10.1021/ic100961w

data_4316583
_publ_section_title
;
 Photophysical Properties and Electropolymerization of Gold Complexes of
 3,3''-Diethynyl-2,2':5',2''-terthiophene
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8802
_journal_page_last               8812
_journal_paper_doi               10.1021/ic100961w
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C16 H8 S3'
_chemical_formula_weight         296.40
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.154(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.976(3)
_cell_length_b                   5.5313(16)
_cell_length_c                   23.015(7)
_cell_measurement_reflns_used    5253
_cell_measurement_temperature    296.0(1)
_cell_measurement_theta_max      27.01
_cell_measurement_theta_min      3.48
_cell_volume                     1383.2(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296.0(1)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16610
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0359P)^2^+0.4360P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0956
_reflns_number_gt                2274
_reflns_number_total             3066
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100961w_si_002_1.cif
_cod_data_source_block           mw084
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4316583