Experimental and Theoretical Evidence of Attractive Interactions between Dianions: [PdCl4]2-...[PdCl4]2-
Zierkiewicz, Wiktor; Michalczyk, Mariusz; Maris, Thierry; Wysokinski, Rafal; Scheiner, Steve; Chemical Communications  (2021) –; doi:10.1039/D1CC05640A

data_1559914
_publ_section_title
;
 Experimental and Theoretical Evidence of Attractive Interactions between
 Dianions: [PdCl4]2-...[PdCl4]2-
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC05640A
_journal_year                    2021
_chemical_formula_moiety         'C6 H18 N2, Cl4 Pd'
_chemical_formula_sum            'C6 H18 Cl4 N2 Pd'
_chemical_formula_weight         366.42
_chemical_name_systematic
;
hexane-1,6-diaminium tetrachloro-palladium(ii)
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                70.892(4)
_cell_angle_beta                 87.545(5)
_cell_angle_gamma                89.101(3)
_cell_formula_units_Z            2
_cell_length_a                   7.2281(7)
_cell_length_b                   8.1281(5)
_cell_length_c                   11.7212(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      17.34
_cell_measurement_theta_min      3.56
_cell_volume                     650.09(10)
_computing_cell_refinement       'HKL Denzo'
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        'HKL Denzo'
_computing_molecular_graphics    Atoms
_computing_publication_material  PublCIF
_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  'DIP 2000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3421
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.212
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_correction_T_min  0.648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   scalepack
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2982
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0759P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0894
_reflns_number_gt                2940
_reflns_number_total             2982
_reflns_threshold_expression     >2\s(I)
_journal_article_reference       10.1039/D1CC05640A
_cod_data_source_file            1559914.cif
_cod_data_source_block           1559914
_cod_depositor_comments          'Updated bibliographic information (article)'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1559914