<i>trans</i>-Bis(μ-benzenethiolato-κ^2^<i>S</i>:<i>S</i>)bis[chlorido(triphenylphosphane-κ<i>P</i>)palladium(II)] chloroform disolvate
Avila-Sorrosa, Alcives; Reyes-Arellano, Alicia; Germán-Acacio, Juan Manuel; Reyes-Martínez, Reyna; Morales-Morales, David; Acta Crystallographica Section E 69 (2013) m472–; doi:10.1107/S1600536813019806

data_2238445
_publ_section_title
;
 <i>trans</i>-Bis(\m-benzenethiolato-\k^2^<i>S</i>:<i>S</i>)bis[chlorido(triphenylphosphane-\k<i>P</i>)palladium(II)]
 chloroform disolvate
;
_journal_coeditor_code           WM2753
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m472
_journal_paper_doi               10.1107/S1600536813019806
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac
'[Pd2 Cl2 (C6 H5 S)2 (C18 H15 P)2] , 2C H Cl3'
_chemical_formula_moiety         'C48 H40 Cl2 P2 Pd2 S2, 2(C H Cl3)'
_chemical_formula_sum            'C50 H42 Cl8 P2 Pd2 S2'
_chemical_formula_weight         1265.29
_chemical_name_systematic
'<i>trans</i>-Bis(\m-benzenethiolato-\k^2^<i>S</i>:<i>S</i>)bis[chlorido(triphenylphosphane-\k<i>P</i>)palladium(II)] chloroform disolvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 102.095(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.8343(11)
_cell_length_b                   14.2291(15)
_cell_length_c                   17.3994(18)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      2.39
_cell_volume                     2622.8(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4876
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.418
_diffrn_reflns_theta_min         1.866
_exptl_absorpt_coefficient_mu    1.268
_exptl_absorpt_correction_T_max  0.8782
_exptl_absorpt_correction_T_min  0.7072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>TWINABS</i>; Bruker, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_description       prism
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.362
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.104
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4876
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0394P)^2^+2.3327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                4577
_reflns_number_total             4876
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2753.cif
_cod_data_source_block           I
_cod_database_code               2238445
_cod_database_fobs_code          2238445
_shelx_hkl_checksum              8836
_shelx_res_checksum              81029
_shelxl_version_number           20.13