Tetraammine-2κ^4^<i>C</i>-μ-cyanido-1:2κ^2^<i>C</i>:<i>N</i>-tricyanido-1κ^3^<i>C</i>-copper(II)palladium(II)
Suchá, Veronika; Kuchár, Juraj; Harms, Klaus; Acta Crystallographica Section E 69 (2013) i32–; doi:10.1107/S1600536813011033

data_2237813
_publ_section_title
;
 Tetraammine-2\k^4^<i>C</i>-\m-cyanido-1:2\k^2^<i>C</i>:<i>N</i>-tricyanido-1\k^3^<i>C</i>-copper(II)palladium(II)
;
_journal_coeditor_code           FF2104
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i32
_journal_paper_doi               10.1107/S1600536813011033
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cu Pd (C N)4 (N H3)4]'
_chemical_formula_moiety         'C4 H12 Cu N8 Pd'
_chemical_formula_sum            'C4 H12 Cu N8 Pd'
_chemical_formula_weight         342.17
_chemical_name_systematic
Tetraammine-2\k^4^<i>C</i>-\m-cyanido-1:2\k^2^<i>C</i>:<i>N</i>-tricyanido-1\k^3^<i>C</i>-copper(II)palladium(II)
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                   14.5204(9)
_cell_length_b                   7.2358(5)
_cell_length_c                   10.3955(6)
_cell_measurement_reflns_used    1245
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.74
_cell_measurement_theta_min      2.41
_cell_volume                     1092.22(12)
_computing_cell_refinement       'XAREA (Stoe & Cie, 2002)'
_computing_data_collection       'XAREA (Stoe & Cie, 2002)'
_computing_data_reduction        'XAREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 150
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4036
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.571
_exptl_absorpt_correction_T_max  0.6461
_exptl_absorpt_correction_T_min  0.3320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.081
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.541
_refine_diff_density_min         -1.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         1051
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0247
_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^)+(0.0469P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0611
_reflns_number_gt                958
_reflns_number_total             1051
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ff2104.cif
_cod_data_source_block           I
_cod_database_code               2237813
_cod_database_fobs_code          2237813