<i>trans</i>-Bis(5-amino-1,3,4-thiadiazol-2-thiolato-κ<i>S</i>^2^)bis(triphenylphosphane-κ<i>P</i>)palladium(II) dimethyl sulfoxide disolvate hemihydrate
Chontal-Vidal, Felipe; Arroyo-Gómez, Maricela; Hernández-Ortega, Simón; Reyes-Martínez, Reyna; Morales-Morales, David; Acta Crystallographica Section E 68 (2012) m483–m484; doi:10.1107/S1600536812011555

data_2234107
_publ_section_title
;
 <i>trans</i>-Bis(5-amino-1,3,4-thiadiazol-2-thiolato-\k<i>S</i>^2^)bis(triphenylphosphane-\k<i>P</i>)palladium(II)
 dimethyl sulfoxide disolvate hemihydrate
;
_journal_coeditor_code           BR2190
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m483
_journal_page_last               m484
_journal_paper_doi               10.1107/S1600536812011555
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Pd (C2 H2 N3 S2)2 (C18 H15 P)2], 2C2 H6 O S, 0.5H2 O'
_chemical_formula_moiety
'C40 H34 N6 P2 Pd S4, 2(C2 H6 O S), 0.5(H2 O)'
_chemical_formula_sum            'C44 H47 N6 O2.5 P2 Pd S6'
_chemical_formula_weight         1060.58
_chemical_name_systematic
;
<i>trans</i>-Bis(5-amino-1,3,4-thiadiazol-2-thiolato-
\k<i>S</i>^2^)bis(triphenylphosphane-\k<i>P</i>)palladium(II)
dimethyl sulfoxide disolvate hemihydrate
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6192(18)
_cell_length_b                   13.2572(16)
_cell_length_c                   25.707(3)
_cell_measurement_reflns_used    6520
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.22
_cell_volume                     4982.3(10)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'omega 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  0.1069
_diffrn_reflns_av_sigmaI/netI    0.0826
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            38822
_diffrn_reflns_theta_full        25.45
_diffrn_reflns_theta_max         25.45
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.371
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4590
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.1200
_refine_ls_R_factor_gt           0.0567
_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^)+(0.0611P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1370
_reflns_number_gt                2603
_reflns_number_total             4590
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            br2190.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C44 H47 N6 O2.5 P2 Pd1 S6'
_cod_database_code               2234107
_cod_database_fobs_code          2234107