<i>cis</i>-Bis(thiosemicarbazide-κ^2^<i>N</i>^1^,<i>S</i>)palladium(II) dinitrate
Dorazco-Gonzalez, Alejandro; Hernández-Ortega, Simón; Valdés-Martínez, Jesús; Acta Crystallographica Section E 63 (2007) m1120–m1121; doi:10.1107/S160053680701224X

data_2212852
_publ_section_title
;
 <i>cis</i>-Bis(thiosemicarbazide-\k^2^<i>N</i>^1^,<i>S</i>)palladium(II)
 dinitrate
;
_journal_coeditor_code           DN2141
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1120
_journal_page_last               m1121
_journal_paper_doi               10.1107/S160053680701224X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Pd (C H5 N3 S)] (N O3)2'
_chemical_formula_moiety         'C2 H10 N6 Pd S2 , 2N O3'
_chemical_formula_sum            'C2 H10 N8 O6 Pd S2'
_chemical_formula_weight         412.70
_chemical_name_systematic
;
cis-Bis(thiosemicarbazide-\k^2^N^1^,S)palladium(II) dinitrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.1290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0540(5)
_cell_length_b                   8.8997(5)
_cell_length_c                   15.0991(9)
_cell_measurement_reflns_used    8014
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.29
_cell_volume                     1211.78(12)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_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       \w
_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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9854
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    1.916
_exptl_absorpt_correction_T_max  0.6357
_exptl_absorpt_correction_T_min  0.5454
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Sheldrick, 2000)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.467
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0200
_refine_ls_R_factor_gt           0.0187
_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^)+(0.0221P)^2^+0.4048P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0451
_refine_ls_wR_factor_ref         0.0456
_reflns_number_gt                2094
_reflns_number_total             2215
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2141.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212852
_cod_database_fobs_code          2212852