<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_2010711
_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                 116.12(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.055(6)
_cell_length_b                   14.661(5)
_cell_length_c                   17.598(6)
_cell_measurement_reflns_used    43
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.9
_cell_measurement_theta_min      4.3
_cell_volume                     4183(3)
_computing_cell_refinement       PWPC
_computing_data_collection       'PWPC (Gomm, 1998)'
_computing_data_reduction        'XTAL3.6 (Hall et al., 1999)'
_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 .958
_diffrn_measured_fraction_theta_max .958
_diffrn_measurement_device_type  'Philips PW1100 diffractometer'
_diffrn_measurement_method       '\w--2\q 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  .074
_diffrn_reflns_av_sigmaI/netI    .123
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11945
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .61
_exptl_absorpt_correction_T_max  .95
_exptl_absorpt_correction_T_min  .93
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XTAL3.6; Hall et al., 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .13
_exptl_crystal_size_min          .10
_refine_diff_density_max         .51
_refine_diff_density_min         -.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         5827
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .999
_refine_ls_R_factor_all          .085
_refine_ls_R_factor_gt           .044
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0294P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .093
_reflns_number_gt                4566
_reflns_number_total             7379
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1231.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0294P)^2^] 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^)+(0.0294P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4182(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C50 H42 O2 P2 Pd1 S1'
_cod_database_code               2010711
_cod_database_fobs_code          2010711