<i>trans</i>-Chlorido(4-fluorobenzenethiolato-κ<i>S</i>)bis(triphenylphosphane-κ<i>P</i>)palladium(II) methanol hemisolvate
Avila-Sorrosa, Alcives; Santacruz-Juárez, Ericka; Reyes-Arellano, Alicia; Reyes-Martínez, Reyna; Morales-Morales, David; Acta Crystallographica Section E 70 (2014) m92–m93; doi:10.1107/S1600536814002499

data_2239405
_publ_section_title
;
 <i>trans</i>-Chlorido(4-fluorobenzenethiolato-\k<i>S</i>)bis(triphenylphosphane-\k<i>P</i>)palladium(II)
 methanol hemisolvate
;
_journal_coeditor_code           HP2065
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m92
_journal_page_last               m93
_journal_paper_doi               10.1107/S1600536814002499
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Pd(C6 H4 F S) Cl (C18 H15 P)2], 0.5C H4 O'
_chemical_formula_moiety         'C42 H34 Cl F P2 Pd S, 0.5(C H4 O)'
_chemical_formula_sum            'C42.5 H36 Cl F O0.5 P2 Pd S'
_chemical_formula_weight         809.56
_chemical_name_systematic
'<i>trans</i>-Chlorido(4-fluorobenzenethiolato-\k<i>S</i>)bis(triphenylphosphane-\k<i>P</i>)palladium(II) methanol hemisolvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 106.2120(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.9189(16)
_cell_length_b                   9.6909(8)
_cell_length_c                   21.6179(18)
_cell_measurement_reflns_used    8442
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.32
_cell_volume                     3805.8(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30189
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.370
_diffrn_reflns_theta_min         1.962
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_T_max  0.9473
_exptl_absorpt_correction_T_min  0.8223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            dark-pink
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_description       plates
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.076
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.278
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6950
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0613P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1103
_reflns_number_gt                5392
_reflns_number_total             6950
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hp2065sup1.cf
_cod_data_source_block           I
_cod_original_formula_sum        'C42.50 H36 Cl F O0.50 P2 Pd S'
_cod_database_code               2239405
_cod_database_fobs_code          2239405
_shelx_estimated_absorpt_t_min   0.808
_shelx_estimated_absorpt_t_max   0.946
_shelx_hkl_checksum              52545
_shelx_res_checksum              65235
_shelxl_version_number           .2013