Bis(methyl xanthato)-κ<i>S</i>;κ^2^<i>S</i>:<i>S</i>'-(triphenylphosphane-κ<i>P</i>)palladium(II)
Reyes-Martínez, Reyna; Hernández-Ortega, Simón; Morales-Morales, David; Acta Crystallographica Section E 67 (2011) m1518–; doi:10.1107/S1600536811040487

data_2232170
_publ_section_title
;
 Bis(methyl
 xanthato)-\k<i>S</i>;\k^2^<i>S</i>:<i>S</i>'-(triphenylphosphane-\k<i>P</i>)palladium(II)
;
_journal_coeditor_code           BT5655
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1518
_journal_paper_doi               10.1107/S1600536811040487
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Pd (C2 H3 O S2)2 (C18 H15 P)]'
_chemical_formula_moiety         'C22 H21 O2 P Pd S4'
_chemical_formula_sum            'C22 H21 O2 P Pd S4'
_chemical_formula_weight         583.00
_chemical_name_systematic
;
Bis(methyl xanthato)-\k<i>S</i>;\k^2^<i>S</i>:<i>S</i>'-
(triphenylphosphane-\k<i>P</i>)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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.6190(10)
_cell_angle_beta                 87.492(2)
_cell_angle_gamma                69.6170(10)
_cell_formula_units_Z            2
_cell_length_a                   9.5595(10)
_cell_length_b                   9.5883(10)
_cell_length_c                   14.4661(16)
_cell_measurement_reflns_used    8044
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.41
_cell_measurement_theta_min      2.28
_cell_volume                     1190.3(2)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
;
Bruker SMART APEX 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     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9954
_diffrn_reflns_theta_full        25.41
_diffrn_reflns_theta_max         25.41
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    1.215
_exptl_absorpt_correction_T_max  0.8165
_exptl_absorpt_correction_T_min  0.7123
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(SADABS, Bruker, 1999)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.420
_refine_ls_extinction_coef       0.0063(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0336P)^2^+0.1780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0643
_reflns_number_gt                4021
_reflns_number_total             4371
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5655.cif
_cod_data_source_block           I
_cod_database_code               2232170
_cod_database_fobs_code          2232170