Two different one-dimensional structural motifs in [<i>catena</i>-{Cu(tacn)}~2~Pd(CN)~4~]Br~2~·[<i>catena</i>-Cu(tacn)Pd(CN)~4~]~2~·H~2~O (tacn is 1,4,7-triazacyclononane)
Kuchár, Juraj; Černák, Juraj; Acta Crystallographica Section C 65 (2009) m246–m249; doi:10.1107/S0108270109017107

data_2017167
_publ_section_title
;Two different one-dimensional structural motifs in
 [<i>catena</i>-{Cu(tacn)}~2~Pd(CN)~4~]Br~2~&#x00B7;[<i>catena</i>-Cu(tacn)Pd(CN)~4~]~2~&#x00B7;H~2~O
 (tacn is 1,4,7-triazacyclononane)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m246
_journal_page_last               m249
_journal_paper_doi               10.1107/S0108270109017107
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Cu2 Pd (C N)4 (C6 H15 N3)2] Br2, [Cu2 Pd2 (C N)8 (C6 H15 N3)2], H2 O'
_chemical_formula_moiety
'C16 H30 Cu2 N10 Pd 2+, 2(Br -), C20 H30 Cu2 N14 Pd2, H2 O1'
_chemical_formula_sum            'C36 H62 Br2 Cu4 N24 O Pd3'
_chemical_formula_weight         1580.28
_chemical_name_systematic
;
<i>catena</i>-poly[[bis[(triazacyclononane-\k^3^N,N',N'')copper(II)]-
di-\m-cyanido-\k^4^N:C-palladate(II)-di-\m-cyanido-\k^4^C:N] dibromide
bis[[(triazacyclononane-\k^3^N,N',N'')copper(II)]-\m-cyanido-\k^2^N:C-
[dicyanidopalladate(II)]-\m-cyanido-\k^2^C:N] monohydrate]
;
_space_group_IT_number           2
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.699(9)
_cell_angle_beta                 84.378(9)
_cell_angle_gamma                82.878(9)
_cell_formula_units_Z            1
_cell_length_a                   7.3214(8)
_cell_length_b                   12.9466(14)
_cell_length_c                   14.5178(16)
_cell_measurement_reflns_used    39615
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      30.66
_cell_measurement_theta_min      1.88
_cell_volume                     1352.3(3)
_computing_cell_refinement       'XAREA (Stoe & Cie, 2003)'
_computing_data_collection       'XAREA (Stoe & Cie, 2003)'
_computing_data_reduction        'XAREA (Stoe & Cie, 2003)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2002)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 150
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       omega-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  0.0623
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22649
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.049
_exptl_absorpt_correction_T_max  0.667
_exptl_absorpt_correction_T_min  0.410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(WinGX; Farrugia, 1999)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Column
_exptl_crystal_F_000             778
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.176
_refine_diff_density_min         -1.358
_refine_ls_extinction_coef       0.0047(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         5903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0643P)^2^+2.2827P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1154
_reflns_number_gt                4826
_reflns_number_total             5903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            em3023.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C36 H62 Br2 Cu4 N24 O1 Pd3'
_cod_database_code               2017167