Chloro(pyrimidine-2-thiolato-κ^2^<i>N</i>,<i>S</i>)(triphenylphosphine-κ<i>P</i>)palladium(II) methanol hemisolvate
Shaheen, Farkhanda; Najam-Ul-Haq, Muhammad; Badshah, Amin; Wurst, Klaus; Ali, Saqib; Acta Crystallographica Section E 62 (2006) m138–m140; doi:10.1107/S1600536805041681

data_2207880
_publ_section_title
;Chloro(pyrimidine-2-thiolato-\k^2^<i>N</i>,<i>S</i>)(triphenylphosphine-\k<i>P</i>)palladium(II)
 methanol hemisolvate
;
_journal_coeditor_code           SJ6164
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m138
_journal_page_last               m140
_journal_paper_doi               10.1107/S1600536805041681
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Pd (C4 H3 N2 S) Cl (C18 H15 P)], 0.5C H4 O'
_chemical_formula_moiety         'C22 H18 Cl N2 P Pd S, 0.5C H4 O'
_chemical_formula_sum            'C22.5 H20 Cl N2 O0.5 P Pd S'
_chemical_formula_weight         531.29
_chemical_melting_point          398
_chemical_name_systematic
;
Chloro(pyrimidine-2-thiolato-\k^2^N,S)(triphenylphosphine-\kP)palladium(II)
methanol solvate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.6170(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.1340(2)
_cell_length_b                   9.70200(10)
_cell_length_c                   29.0480(4)
_cell_measurement_reflns_used    26420
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.0
_cell_volume                     4437.14(10)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
DENZO (Otwinowski & Minor, 1997) and SCALEPACK
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \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  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            26420
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.137
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.632
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         9812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0217P)^2^+4.762P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0736
_reflns_number_gt                8231
_reflns_number_total             9812
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj6164.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C22.50 H20 Cl N2 O0.50 P Pd S'
_cod_database_code               2207880
_cod_database_fobs_code          2207880