The one-dimensional structure of Cu(dmen)~2~Pd(CN)~4~ (dmen is <i>N</i>,<i>N</i>-dimethylethylenediamine)
Juraj Kuchár; Juraj Černák; Abboud, Khalil A.; Acta Crystallographica Section C 60 (2004) m492–m494; doi:10.1107/S0108270104019146

data_2014472
_publ_section_title
;
 The one-dimensional structure of Cu(dmen)~2~Pd(CN)~4~ (dmen is
 <i>N</i>,<i>N</i>-dimethylethylenediamine)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m492
_journal_page_last               m494
_journal_paper_doi               10.1107/S0108270104019146
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cu Pd (C N)4 (C4 H12 N2)2]'
_chemical_formula_moiety         'C12 H24 Cu1 N8 Pd1'
_chemical_formula_sum            'C12 H24 Cu N8 Pd'
_chemical_formula_weight         450.33
_chemical_name_systematic
;
catena-poly[[\m-cyano-1:2\k^2^C:N-dicyano-1\k^2^C-bis(N,N-
dimethylethylenediamine-2\k^2^N,N')palladium(II)copper(II)]-\m-cyano-
1:2'\k^2^C:N]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 97.6090(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.6940(3)
_cell_length_b                   13.8197(7)
_cell_length_c                   9.1759(5)
_cell_measurement_reflns_used    53
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     841.38(7)
_computing_cell_refinement       'SMART & SAINT (Bruker 1998)'
_computing_data_collection       'SMART (Bruker 1998)'
_computing_data_reduction        'SHELXTL (Bruker 1998)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7247
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.341
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'based on measured indexed crystal faces (SHELXTL; Bruker, 1998)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             454
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.389
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0159
_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^)+(0.013P)^2^+0.2936P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0393
_refine_ls_wR_factor_ref         0.0412
_reflns_number_gt                1624
_reflns_number_total             1926
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1492.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C12 H24 Cu1 N8 Pd1'
_cod_database_code               2014472
_cod_database_fobs_code          2014472