<i>trans</i>-(2-Methylthiobenzoato-<i>O</i>)phenylbis(triphenylphosphine)palladium(II), two conformational isomers
Kruger, Gert J.; Thompson, Catharine; Meyer, Wolfgang H.; Brüll, Robert; Raubenheimer, Helgard G.; Acta Crystallographica Section C 56 (2000) 329–331; doi:10.1107/S0108270199015449

data_2010712
_publ_section_title
;<i>trans</i>-(2-Methylthiobenzoato-<i>O</i>)phenylbis(triphenylphosphine)palladium(II),
 two conformational isomers
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              329
_journal_page_last               331
_journal_paper_doi               10.1107/S0108270199015449
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Pd (C8 H7 O2 S) (C6 H5 )(C18 H15 P)2 ]'
_chemical_formula_moiety         'C50 H42 O2 P2 Pd S'
_chemical_formula_sum            'C50 H42 O2 P2 Pd S'
_chemical_formula_weight         875.24
_chemical_name_systematic
;
[Trans-(2-methylthiobenzoato)phenylbis(triphenylphosphine)palladium(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.1860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5741(6)
_cell_length_b                   20.5817(9)
_cell_length_c                   16.0672(8)
_cell_measurement_reflns_used    8107
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      1.62
_cell_volume                     4104.8(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .964
_diffrn_measured_fraction_theta_max .964
_diffrn_measurement_device_type  'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_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  .024
_diffrn_reflns_av_sigmaI/netI    .030
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27445
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    .62
_exptl_absorpt_correction_T_max  .89
_exptl_absorpt_correction_T_min  .86
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       spindle
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .18
_refine_diff_density_max         2.13
_refine_diff_density_min         -1.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         10119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          .061
_refine_ls_R_factor_gt           .044
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0331P)^2^+6.2933P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .108
_reflns_number_gt                8107
_reflns_number_total             10119
_reflns_threshold_expression     'I >2\s(I)'
_cod_data_source_file            fr1231.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0331P)^2^+6.2933P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0331P)^2^+6.2933P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C50 H42 O2 P2 Pd1 S1'
_cod_database_code               2010712
_cod_database_fobs_code          2010712