[2-(Isopropylthio)benzoato-<i>O</i>,<i>S</i>]phenyl(triphenylphosphine)palladium(II) tetrahydrofuran solvate
Thompson, Catharine; Kruger, Gert J.; Meyer, Wolfgang H.; Brüll, Robert; Raubenheimer, Helgard G.; Acta Crystallographica Section C 56 (2000) 332–333; doi:10.1107/S0108270199016480

data_2010713
_publ_section_title
;[2-(Isopropylthio)benzoato-<i>O</i>,<i>S</i>]phenyl(triphenylphosphine)palladium(II)
 tetrahydrofuran solvate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              332
_journal_page_last               333
_journal_paper_doi               10.1107/S0108270199016480
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac
'[Pd (C10 H11 O2 S) (C6 H5) (C18 H15 P)] , C4 H8 O'
_chemical_formula_moiety         'C34 H31 O2 P Pd S , C4 H8 O'
_chemical_formula_sum            'C38 H39 O3 P Pd S'
_chemical_formula_weight         713.12
_chemical_name_systematic
;
[(2-isopropylthio)benzoato-O,S]phenyl(triphenylphosphine)palladium(II)
tetrahydrofuran solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.1420(10)
_cell_angle_beta                 95.8030(10)
_cell_angle_gamma                96.2440(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8574(6)
_cell_length_b                   10.9503(6)
_cell_length_c                   16.5057(10)
_cell_measurement_reflns_used    7829
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.26
_cell_volume                     1730.19(18)
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .921
_diffrn_measured_fraction_theta_max .921
_diffrn_measurement_device_type  'Siemens SMART CCD area detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .017
_diffrn_reflns_av_sigmaI/netI    .035
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7829
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    .677
_exptl_absorpt_correction_T_max  .87
_exptl_absorpt_correction_T_min  .82
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             736
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .20
_refine_diff_density_max         .66
_refine_diff_density_min         -.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         5613
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          .048
_refine_ls_R_factor_gt           .041
_refine_ls_shift/su_max          .019
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0318P)^2^+2.4317P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .097
_reflns_number_gt                5028
_reflns_number_total             5613
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1232.cif
_cod_data_source_block           I
_cod_original_cell_volume        1730.2(2)
_cod_original_formula_sum        'C38 H39 O3 P1 Pd1 S1'
_cod_database_code               2010713
_cod_database_fobs_code          2010713