Model Complexes for Metallated Polythiophenes: Gold(I) and Palladium(II) Complexes of Bis(diphenylphosphino)oligothiophenes
Olivier Clot; Yumi Akahori; Carolyn Moorlag; Daniel B. Leznoff; Michael O. Wolf; Raymond J. Batchelor; Brian O. Patrick; Mikita Ishii; Inorganic Chemistry 42 (2003) 2704–2713; doi:10.1021/ic0258328

data_4313473
_publ_contact_author
;
 D. Leznoff
 Dept. of Chemistry, Simon Fraser University
 8888 University Way
 Burnaby, B.C.
 Canada
 V5A 1S6
;
_publ_contact_author_email       dleznoff@sfu.ca
_publ_contact_author_fax         604-291-3765
_publ_contact_author_phone       604-291-4887
_publ_section_title
;
 Model Complexes for Metallated Polythiophenes: Gold(I) and Palladium(II)
 Complexes of Bis(diphenylphosphino)oligothiophenes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2704
_journal_page_last               2713
_journal_paper_doi               10.1021/ic0258328
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C39 H32 Au2 Cl2 P2 S2 '
_chemical_formula_sum            'C39 H32 Au2 Cl2 P2 S2'
_chemical_formula_weight         1091.58
_chemical_name_systematic        ?
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 112.314(12)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   15.4256(23)
_cell_length_b                   13.8425(14)
_cell_length_c                   19.425(3)
_cell_measurement_reflns_used    64
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      20.00
_cell_volume                     3837.2(10)
_computing_cell_refinement       'NRC DIFRAC'
_computing_data_collection       'NRC DIFRAC'
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    'NRCVAX ORTEP'
_computing_publication_material  'NRCVAX TABLES and CRYSTALS'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'NRCVAX FOURR'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       'Theta/2theta scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5300
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 300
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    7.97
_exptl_absorpt_correction_T_max  0.3316
_exptl_absorpt_correction_T_min  0.2481
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'pale yellow to colourless'
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_description       prism
_exptl_crystal_F_000             2079.52
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.7(2)
_refine_diff_density_min         -0.5(2)
_refine_ls_goodness_of_fit_obs   1.13
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2600
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.027
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     1/(\s^2^(F)+0.0002F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.027
_reflns_number_observed          2600
_reflns_number_total             4221
_reflns_observed_criterion       'Inet > 2.5\s(Inet)'
_cod_data_source_file            ic0258328si20030203_055733_2.cif
_cod_data_source_block           aubithfp
_cod_original_cell_volume        3837.1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C39 H32 Au2 Cl2 P2 S2 '
_cod_database_code               4313473