A Highly Regioselective Cyanothiolation of Alkynes via Oxidative Addition of Thiocyanates to Tetrakis(triphenylphosphine)palladium(0) Catalyst
Kamiya, Ikuyo; Kawakami, Jun-ichi; Yano, Shigenobu; Nomoto, Akihiro; Ogawa, Akiya; Organometallics 25 (2006) 3562–; doi:10.1021/om0600442

data_4075096
_publ_section_title
;
 A Highly Regioselective Cyanothiolation of Alkynes via Oxidative Addition
 of Thiocyanates to Tetrakis(triphenylphosphine)palladium(0) Catalyst
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3562
_journal_paper_doi               10.1021/om0600442
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C43 H37 N O P2 Pd S '
_chemical_formula_sum            'C43 H37 N O P2 Pd S'
_chemical_formula_weight         784.18
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.588(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.859(2)
_cell_length_b                   9.659(1)
_cell_length_c                   21.970(2)
_cell_measurement_reflns_used    17536
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     3854.8(7)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9930
_diffrn_measured_fraction_theta_max 0.9930
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            34726
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_correction_T_min  0.428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1608.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.30
_refine_diff_density_min         -0.75
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     476
_refine_ls_number_reflns         4454
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    5.9249    0.4536    4.8594
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0490
_reflns_number_gt                4454
_reflns_number_total             8782
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om0600442si20060117_023912.cif
_cod_data_source_block           '_kamiya03_________________'
_cod_original_cell_volume        3854.8(8)
_cod_original_formula_sum        'C43 H37 N O P2 Pd S '
_cod_database_code               4075096