4,4'-Bipyridinium tetrachloridopalladate(II)
Valdés-Martínez, Jesús; Toscano, Rubén A.; Germán-Acacio, Juan Manuel; Acta Crystallographica Section E 63 (2007) m870–m871; doi:10.1107/S1600536807008483

data_2212533
_publ_section_title
;
 4,4'-Bipyridinium tetrachloridopalladate(II)
;
_journal_coeditor_code           DN2131
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m870
_journal_page_last               m871
_journal_paper_doi               10.1107/S1600536807008483
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C10 H10 N2) [Pd Cl4]'
_chemical_formula_moiety         'C10 H10 N2 2+, Cl4 Pd 2-'
_chemical_formula_sum            'C10 H10 Cl4 N2 Pd'
_chemical_formula_weight         406.40
_chemical_name_systematic
;
4,4'-Bipyridinium tetrachloridopalladate(II)
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 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                 90.649(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.7180(10)
_cell_length_b                   11.754(2)
_cell_length_c                   8.015(2)
_cell_measurement_reflns_used    2186
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      3.08
_cell_volume                     632.9(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material
'publCIF Westrip, 2007) and enCifer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.661
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2552
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.286
_exptl_absorpt_correction_T_max  0.8554
_exptl_absorpt_correction_T_min  0.6702
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Sheldrick, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.072
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         613
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0232
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0295P)^2^+0.5871P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0579
_reflns_number_gt                591
_reflns_number_total             613
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2131.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'I 2/m'
_cod_database_code               2212533
_cod_database_fobs_code          2212533