Pentane-1,5-diammonium tetrachloridopalladate(II)
Maris, Thierry; Acta Crystallographica Section E 64 (2008) m208–m208; doi:10.1107/S1600536807061430

data_2217308
_publ_section_title
;
 Pentane-1,5-diammonium tetrachloridopalladate(II)
;
_journal_coeditor_code           SJ2439
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m208
_journal_page_last               m208
_journal_paper_doi               10.1107/S1600536807061430
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '(C5 H16 N2) [Pd Cl4]'
_chemical_formula_moiety         'C5 H16 N2 2+ , Cl4 Pd 2-'
_chemical_formula_sum            'C5 H16 Cl4 N2 Pd'
_chemical_formula_weight         352.40
_chemical_name_common
'Pentane-1,5-diammonium tetrachloropalladate(II)'
_chemical_name_systematic
;
Pentane-1,5-diammonium tetrachloridopalladate(II)
;
_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           publCIF
_cell_angle_alpha                90.00
_cell_angle_beta                 98.279(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.091(2)
_cell_length_b                   7.276(2)
_cell_length_c                   20.843(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      16.8
_cell_measurement_theta_min      7.5
_cell_volume                     1214.2(5)
_computing_cell_refinement       'CAD-4-PC Software (Enraf--Nonius, 1992)'
_computing_data_collection       'CAD-4-PC Software (Enraf--Nonius, 1992)'
_computing_data_reduction
'modified version of NRC-2/NRC2A (Ahmed <i>et al.</i>,  1973)'
_computing_molecular_graphics
;
ATOMS (Dowty, 2003) and Materials Studio (Accelrys, 2002)
;
_computing_publication_material
;
UdMX (Maris, 2004) and publCIF (Westrip, 2007)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2816
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    2.365
_exptl_absorpt_correction_T_max  0.8334
_exptl_absorpt_correction_T_min  0.6621
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Blessing; 1989)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.685
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         2783
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0883P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0889
_reflns_number_gt                2771
_reflns_number_total             2783
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2439.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217308
_cod_database_fobs_code          2217308