[1,2-Bis(diphenylphosphino)ethane-<i>P</i>,<i>P</i>']bis(α-toluenethiolato-<i>S</i>)palladium(II), [Pd{Ph~2~P(CH~2~)~2~PPh~2~}(SCH~2~Ph)~2~]
Su, W.; Hong, M.; Cao, R.; Liu, H.; Acta Crystallographica Section C 53 (1997) 66–67; doi:10.1107/S0108270196012036

data_2005879
_publ_section_title
;[1,2-Bis(diphenylphosphino)ethane-<i>P</i>,<i>P</i>']bis(\a-toluenethiolato-<i>S</i>)palladium(II),
 [Pd{Ph~2~P(CH~2~)~2~PPh~2~}(SCH~2~Ph)~2~]
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              66
_journal_page_last               67
_journal_paper_doi               10.1107/S0108270196012036
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Pd (C7 H7 S)2 (C26 H24 P2)]'
_chemical_formula_moiety         'C40 H38 P2 Pd2 S2'
_chemical_formula_sum            'C40 H38 P2 Pd S2'
_chemical_formula_weight         751.23
_chemical_name_systematic
;
1,2-Bis(diphenylphosphino)ethanebis(toluenethiol)palladium(II),
Pd{Ph~2~P(CH~2~)~2~PPh~2~}(SCH~2~Ph)~2~
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.070(3)
_cell_length_b                   21.230(4)
_cell_length_c                   9.021(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296(1)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      9
_cell_volume                     3460.7(12)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'WP5.1 and GCIF (local software)'
_computing_structure_refinement
'LSFM (B. A. Frenz & Associates, Inc., 1985) in MolEN'
_computing_structure_solution    'MULTAN82 (Main et al., 1982) in MolEN'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3370
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.763
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_type
'empirical via \y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rectangular
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.23
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2992
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + k(F~o~^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.054
_reflns_number_observed          2992
_reflns_number_total             3334
_reflns_observed_criterion       refl_observed_if_I_>3\s(I)
_cod_data_source_file            kh1116.cif
_cod_data_source_block           PDDPPe
_cod_depositor_comments
;

  Replaceing the original symmetry operators with the operators for
  the declared spacegroup, 'A b a 2'. With this change, all computed
  brutto formulae match the declared one, and the packing seems all
  right.

  Saulius Gra\<zulis
  2014-06-18

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
k(F~o~^2^)]' 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^(F~o~) + k(F~o~^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3460.9(12)
_cod_original_formula_sum        'C40 H38 P2 Pd1 S2'
_cod_database_code               2005879