The Application of Ionic liquid-based System in the Extraction of Palladium: Synthesis, Characterization and Computer Calculation of Palladium Complexes
Wang, Chen; Lu, Wenjuan; tong, yu; Zheng, Yan; Yang, Yanzhao; RSC Adv.  (2014) –; doi:10.1039/C4RA07563C

data_7218528
_publ_section_title
;
 The Application of Ionic liquid-based System in the Extraction of
 Palladium: Synthesis, Characterization and Computer Calculation of
 Palladium Complexes
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA07563C
_journal_year                    2014
_chemical_formula_sum            'C14 H24 Cl4 N4 Pd2 S2'
_chemical_formula_weight         667.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           114
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.954(3)
_cell_length_b                   10.954
_cell_length_c                   19.840(5)
_cell_measurement_reflns_used    1360
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.93
_cell_measurement_theta_min      2.63
_cell_volume                     2380.6(9)
_computing_data_collection       'Bruker SMART APEX II'
_computing_molecular_graphics    Olex2
_computing_publication_material  Olex2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71000
_diffrn_reflns_av_R_equivalents  0.1138
_diffrn_reflns_av_sigmaI/netI    0.0875
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10996
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    2.142
_exptl_absorpt_correction_T_max  0.8822
_exptl_absorpt_correction_T_min  0.8473
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       noddle-like
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.136
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.06(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2099
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1243
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.087
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0306P)^2^+14.1443P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.1208
_reflns_number_gt                1218
_reflns_number_total             2099
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra07563c1.cif
_cod_data_source_block           p
_cod_original_cell_volume        2380.6(8)
_cod_original_sg_symbol_H-M      P-421c
_cod_database_code               7218528