Chlorido[2,3,5,6-tetrakis(<i>tert</i>-butylsulfanylmethyl)phenyl-κ^3^<i>S</i>^2^,<i>C</i>^1^,<i>S</i>^6^]palladium(II) dichloromethane monosolvate
Paz-Morales, Evelyn; Hernández-Ortega, Simón; Morales-Morales, David; Acta Crystallographica Section E 69 (2013) m139–m140; doi:10.1107/S1600536813003036

data_2237540
_publ_section_title
;
 Chlorido[2,3,5,6-tetrakis(<i>tert</i>-butylsulfanylmethyl)phenyl-\k^3^<i>S</i>^2^,<i>C</i>^1^,<i>S</i>^6^]palladium(II)
 dichloromethane monosolvate
;
_journal_coeditor_code           PK2463
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m139
_journal_page_last               m140
_journal_paper_doi               10.1107/S1600536813003036
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Pd (C26 H45 S4) Cl], C H2 Cl2'
_chemical_formula_moiety         'C26 H45 Cl Pd S4, C H2 Cl2'
_chemical_formula_sum            'C27 H47 Cl3 Pd S4'
_chemical_formula_weight         712.64
_chemical_name_systematic
;Chlorido[2,3,5,6-tetrakis(<i>tert</i>-butylsulfanylmethyl)phenyl-\k^3^<i>S</i>^2^,<i>C</i>^1^,<i>S</i>^6^]palladium(II)
dichloromethane monosolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 105.216(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.917(15)
_cell_length_b                   13.768(13)
_cell_length_c                   17.808(16)
_cell_measurement_reflns_used    8648
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.81
_cell_measurement_theta_min      2.37
_cell_volume                     3766(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXTL  (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0657
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28207
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.941
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5932
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6570
_refine_ls_number_restraints     291
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0550P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1098
_reflns_number_gt                5144
_reflns_number_total             6570
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2463.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2237540
_cod_database_fobs_code          2237540