Rapid and selective extraction of Pd(II) ions using the SCS type pincer ligand 1,3-bis(dimethylthiocarbamoyloxy)benzene, and its Pd(II) extraction mechanism
Rajiv Gandhi, Muniyappan; Yamada, Manabu; Kondo, Yoshihiko; Shibayama, Atsushi; Hamada, Fumio; RSC Adv.  (2015) –; doi:10.1039/C5RA23146A

data_7223433
_publ_section_title
;
 Rapid and selective extraction of Pd(II) ions using the SCS type pincer
 ligand 1,3-bis(dimethylthiocarbamoyloxy)benzene, and its Pd(II)
 extraction mechanism
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA23146A
_journal_year                    2015
_chemical_formula_moiety         'C13 H16 Cl4 N2 O2 Pd S2'
_chemical_formula_sum            'C13 H16 Cl4 N2 O2 Pd S2'
_chemical_formula_weight         544.61
_chemical_name_systematic        1,3-bis(dimethylthiocarbamoyloxy)benzene
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_update_record
;
2015-12-02 deposited with the CCDC.
2015-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 115.004(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.1528(6)
_cell_length_b                   27.9401(16)
_cell_length_c                   7.5008(6)
_cell_measurement_reflns_used    12958
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      3.09
_cell_volume                     1928.3(2)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1275
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            17464
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.742
_exptl_absorpt_correction_T_max  0.770
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1080.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.160
_refine_diff_density_min         -1.560
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4419
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.6186P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1032
_reflns_number_gt                3675
_reflns_number_total             4419
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c5ra23146a2.cif
_cod_data_source_block           Resorcinoxythiocarbamyl
_cod_original_cell_volume        1928.3(3)
_cod_database_code               7223433