A Controlled Approach to Well-Defined Oligothiophenes via Oxidatively Induced Reductive Elimination of Stable Pt(II) Oligothienyl Complexes
Fan Zhang; Peter Bäuerle; Journal of the American Chemical Society 129 (2007) 3090–3091; doi:10.1021/ja070083k

data_4109190
_publ_section_title
;
 A Controlled Approach to Well-Defined Oligothiophenes via Oxidatively
 Induced Reductive Elimination of Stable Pt(II) Oligothienyl Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3090
_journal_page_last               3091
_journal_paper_doi               10.1021/ja070083k
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C74 H74 Fe P2 Pt S6'
_chemical_formula_sum            'C74 H74 Fe P2 Pt S6'
_chemical_formula_weight         1468.57
_chemical_name_systematic
;
?
;
_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                108.040(16)
_cell_angle_beta                 101.599(16)
_cell_angle_gamma                108.211(15)
_cell_formula_units_Z            2
_cell_length_a                   13.8340(17)
_cell_length_b                   15.171(2)
_cell_length_c                   18.296(3)
_cell_measurement_temperature    190(2)
_cell_volume                     3274.2(11)
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  STOE_IPDS
_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  0.1005
_diffrn_reflns_av_sigmaI/netI    0.1899
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25453
_diffrn_reflns_theta_full        25.82
_diffrn_reflns_theta_max         25.82
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    2.639
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_description       prism
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.742
_refine_diff_density_min         -2.353
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.810
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     756
_refine_ls_number_reflns         11748
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.810
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.082
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.05P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1224
_reflns_number_gt                6737
_reflns_number_total             11748
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ja070083ksi20070112_053505.cif
_cod_data_source_block           bauer
_cod_original_cell_volume        3274.2(8)
_cod_database_code               4109190