Bis(2-amino-4-phenyl-1,3-thiazol-3-ium) tetrachloridopalladate(II)
Reyes-Martínez, Reyna; Carballo, Rubén M.; Mena-Rejón, Gonzalo J.; Hernández-Ortega, Simón; Cáceres-Castillo, David; Acta Crystallographica Section E 70 (2014) m295–; doi:10.1107/S1600536814015360

data_2239751
_publ_section_title
;
 Bis(2-amino-4-phenyl-1,3-thiazol-3-ium) tetrachloridopalladate(II)
;
_journal_coeditor_code           PJ2013
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m295
_journal_paper_doi               10.1107/S1600536814015360
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '(C9 H9 N2 S)2 [Pd Cl4]'
_chemical_formula_moiety         '2(C9 H9 N2 S +), Cl4 Pd 2-'
_chemical_formula_sum            'C18 H18 Cl4 N4 Pd S2'
_chemical_formula_weight         602.68
_chemical_name_systematic
;
Bis(2-amino-4-phenyl-1,3-thiazol-3-ium) tetrachloridopalladate(II)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                66.2580(10)
_cell_angle_beta                 73.7780(10)
_cell_angle_gamma                84.4680(10)
_cell_formula_units_Z            1
_cell_length_a                   7.2880(2)
_cell_length_b                   8.9214(3)
_cell_length_c                   9.8192(3)
_cell_measurement_reflns_used    4506
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.35
_cell_volume                     561.04(3)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_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 0.83
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4857
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.388
_diffrn_reflns_theta_min         2.349
_exptl_absorpt_coefficient_mu    1.503
_exptl_absorpt_correction_T_max  0.8417
_exptl_absorpt_correction_T_min  0.6584
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2012)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_description       Prism
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.463
_exptl_crystal_size_mid          0.276
_exptl_crystal_size_min          0.205
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.300
_refine_ls_extinction_coef       0.015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         2060
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0195
_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^)+(0.0270P)^2^+0.0969P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0501
_refine_ls_wR_factor_ref         0.0508
_reflns_number_gt                1982
_reflns_number_total             2060
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pj2013sup1.cf
_cod_data_source_block           I
_cod_database_code               2239751
_cod_database_fobs_code          2239751
_shelx_estimated_absorpt_t_min   0.543
_shelx_estimated_absorpt_t_max   0.748
_shelx_hkl_checksum              69306
_shelx_res_checksum              25112
_shelxl_version_number           20.13