Palladium-catalyzed regioselective C-S bond cleavage of thiophenes.
Huang, Huanan; Li, Jing; Lescop, Christophe; Duan, Zheng; Organic letters 13 (2011) 5252–5255; doi:10.1021/ol2021302

data_1502484
_publ_section_title
;
 Palladium-catalyzed regioselective C-S bond cleavage of thiophenes.
;
_journal_issue                   19
_journal_name_full               'Organic letters'
_journal_page_first              5252
_journal_page_last               5255
_journal_paper_doi               10.1021/ol2021302
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C60 H40 S'
_chemical_formula_weight         792.98
_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                82.661(5)
_cell_angle_beta                 66.722(6)
_cell_angle_gamma                62.953(6)
_cell_formula_units_Z            2
_cell_length_a                   13.6531(9)
_cell_length_b                   13.6881(8)
_cell_length_c                   14.2989(10)
_cell_measurement_reflns_used    8241
_cell_measurement_temperature    296
_cell_measurement_theta_max      29.3111
_cell_measurement_theta_min      2.9342
_cell_volume                     2181.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20252
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.9808
_exptl_absorpt_correction_T_min  0.9775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS(2009)
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.131
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.028
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0424
_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^)+(0.0357P)^2^+0.4516P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                5724
_reflns_number_total             7652
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol2021302_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        2181.8(2)
_cod_original_sg_symbol_Hall     ' -P 1'
_cod_database_code               1502484