Crystal structure of bis(N-cetylpyridinium) bis(2-thioxo-1,3-dithiole-4,5-dithiolato)palladium(II), [C21H38N]2[Pd(C3S5)2] 131
Yan Ling Wang; Jing Jing Zheng; Li Ma; Ye Fei Wang; Gui Mei Yuan; Jie Ni; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 131–; doi:

data_8102604
_publ_section_title
;
 Crystal structure of bis(N-cetylpyridinium)
 bis(2-thioxo-1,3-dithiole-4,5-dithiolato)palladium(II),
 [C21H38N]2[Pd(C3S5)2] 131
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              131
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         '2(C21 H38 N +), C6 Pd S10 2-'
_chemical_formula_sum            'C48 H76 N2 Pd S10'
_chemical_formula_weight         1108.11
_chemical_name_systematic
;
bis(N-cetylpyridinium) bis(2-thioxo-1,3-dithiole-
4,5-dithiolato)palladium(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.101(4)
_cell_angle_beta                 92.824(4)
_cell_angle_gamma                108.797(4)
_cell_formula_units_Z            1
_cell_length_a                   7.903(2)
_cell_length_b                   10.081(3)
_cell_length_c                   19.102(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1414.4(7)
_computing_cell_refinement       'APEX2 Software Suite'
_computing_data_collection       'APEX2 Software Suite (Bruker, 2005)'
_computing_data_reduction        'APEX2 Software Suite'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_device_type
'Bruker APEX2 CCD area-detector diffractometer'
_diffrn_measurement_method       'phi and 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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8588
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.09
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  0.9856
_exptl_absorpt_correction_T_min  0.7590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 Software Suite (Bruker, 2005)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.873
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         6031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.221
_refine_ls_R_factor_all          0.1255
_refine_ls_R_factor_gt           0.1074
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3067
_refine_ls_wR_factor_ref         0.3268
_reflns_number_gt                4754
_reflns_number_total             6031
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            1267-2833.cff
_cod_data_source_block           60117em
_cod_original_cell_volume        1414.3(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102604