[1,9-Bis(3,5-dimethylpyrazol-1-yl-κ<i>N</i>^2^)-3,7-dithianonane-κ^2^<i>S,S</i>']palladium(II) bis(tetrafluoroborate)
García-Antón, Jordi; Pons, Josefina; Ros, Josep; Solans, Xavier; Font-Bardia, Mercè; Acta Crystallographica Section E 60 (2004) m1087–m1089; doi:10.1107/S1600536804016022

data_2204003
_publ_section_title
;[1,9-Bis(3,5-dimethylpyrazol-1-yl-\k<i>N</i>^2^)-3,7-dithianonane-\k^2^<i>S,S</i>']palladium(II)
 bis(tetrafluoroborate)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1087
_journal_page_last               m1089
_journal_paper_doi               10.1107/S1600536804016022
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Pd (C17 H28 N4 S2)] (B F4)2'
_chemical_formula_moiety         'C17 H28 N4 Pd S2 2+, 2B F4 -'
_chemical_formula_sum            'C17 H28 B2 F8 N4 Pd S2'
_chemical_formula_weight         632.57
_chemical_name_systematic
;
[1,9-Bis(3,5-dimethylpyrazol-1-yl-\kN^2^)-3,7-dithianonane-
\k^2^S,S']palladate(II) bis(tetrafluoroborate)
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.29(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7590(10)
_cell_length_b                   18.6500(10)
_cell_length_c                   11.8800(10)
_cell_measurement_reflns_used    8324
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.87
_cell_volume                     2427.5(5)
_computing_cell_refinement       MARXDS
_computing_data_collection       'MARXDS (Klein, 2000)'
_computing_data_reduction        'MARSCALE (Klein, 1998)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, (2003)'
_computing_publication_material  'CIFTABS (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'MAR345 with image-plate detector'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0933
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9639
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.87
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.707
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         5502
_refine_ls_number_restraints     259
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0062P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0604
_reflns_number_gt                2400
_reflns_number_total             6465
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6321.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2204003
_cod_database_fobs_code          2204003