Bis(tetramethylammonium) tetrachloropalladate(II)
Fábry, Jan; Krupková, Radmila; Vaněk, Přemysl; Dušek, Michal; Němec, Ivan; Acta Crystallographica Section E 60 (2004) m924–m926; doi:10.1107/S1600536804013388

data_2203879
_publ_section_title
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 Bis(tetramethylammonium) tetrachloropalladate(II)
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_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m924
_journal_page_last               m926
_journal_paper_doi               10.1107/S1600536804013388
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '(C4 H12 N)2 [Pd Cl4]'
_chemical_formula_moiety         '2C4 H12 N 1+, Cl4 Pd 2-'
_chemical_formula_sum            'C8 H24 Cl4 N2 Pd'
_chemical_formula_weight         396.49
_chemical_name_systematic
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bis(tetramethylammonium) tetrachloropalladate(II)
;
_space_group_IT_number           136
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_atom_sites_solution_hydrogens   difmap
_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            2
_cell_length_a                   8.8281(10)
_cell_length_b                   8.8281(10)
_cell_length_c                   11.4206(10)
_cell_measurement_reflns_used    46
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      13.98
_cell_measurement_theta_min      10.35
_cell_volume                     890.07(16)
_computing_cell_refinement       KM4B8
_computing_data_collection       'KM4B8 (Ga\/ldecki et al., 1997)'
_computing_data_reduction        'JANA2000 (Pet\<r\'i\<cek & Dus\<ek, 2000)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Cascarano et al., 1996)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.612
_diffrn_measurement_device_type  'XCalibur (KUMA) diffractometer'
_diffrn_measurement_method       \w/2q
_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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5577
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         40.47
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        4.2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.622
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_correction_T_min  0.553
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
JANA2000 (Pet\<r\'i\<cek, V. &  Du\<sek, M., 2000)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.614
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_min          0.117
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.697
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    9
_refine_ls_number_parameters     24
_refine_ls_number_reflns         962
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0221
_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^)+(0.0375P)^2^+0.0815P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0747
_reflns_number_gt                639
_reflns_number_total             962
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6324.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P42/mnm
_cod_database_code               2203879
_cod_database_fobs_code          2203879