<i>trans</i>-Dichloro(2-<i>n</i>-propylsulfinylpyridine-<i>N</i>)(triethylphosphine-<i>P</i>)palladium(II)
Rodrigues, A. M. G. D.; do Gambardella, M. T.; Francisco, R. H. P.; de Sousa, G. F.; Filgueiras, C. A. L.; Acta Crystallographica Section C 52 (1996) 1641–1642; doi:10.1107/S0108270196002478

data_2005116
_publ_section_title
<i>trans</i>-Dichloro(2-<i>n</i>-propylsulfinylpyridine-<i>N</i>)(triethylphosphine-<i>P</i>)palladium(II)
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1641
_journal_page_last               1642
_journal_paper_doi               10.1107/S0108270196002478
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Pd Cl2 (C6 H15 P) (C8 H11 N1 O1 S1)]'
_chemical_formula_moiety         '[PdCl2P(C2H5)3(NC5H4)SOC3H7]'
_chemical_formula_sum            'C14 H26 Cl2 N O P Pd S'
_chemical_formula_weight         464.69
_chemical_name_systematic
;
trans-dichloloro-triethylphosphine-2-n-propylsulfinylpyridine-palladium(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.021(8)
_cell_angle_beta                 95.128(9)
_cell_angle_gamma                95.326(8)
_cell_formula_units_Z            2
_cell_length_a                   8.0420(8)
_cell_length_b                   8.4045(8)
_cell_length_c                   15.174(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      15
_cell_measurement_theta_min      8
_cell_volume                     979.39(16)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'SDP (Frenz, 1978)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'DOS 5.0, VAX editor'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Enraf Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4886
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         1.40
_diffrn_standards_decay_%        3.7
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.406
_exptl_absorpt_correction_T_max  0.9996
_exptl_absorpt_correction_T_min  0.8361
_exptl_absorpt_correction_type   'DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_description       prism
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         .685
_refine_diff_density_min         -.862
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.26
_refine_ls_goodness_of_fit_obs   1.33
_refine_ls_hydrogen_treatment    'H atoms riding with C---H = 1.08\%A'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .0612
_refine_ls_R_factor_obs          .0427
_refine_ls_shift/esd_max         .2
_refine_ls_shift/esd_mean        .01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.000738F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0576
_refine_ls_wR_factor_obs         .0476
_reflns_number_observed          3307
_reflns_number_total             4711
_reflns_observed_criterion       >3\s(F)
_cod_data_source_file            fg1058.cif
_cod_data_source_block           Pd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.000738F^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) +
0.000738F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        979.4(2)
_cod_database_code               2005116