Polymeric μ-cyano-dicyanonickelate(II)-μ-cyano-<i>trans</i>-bis[<i>N</i>-(2-hydroxyethyl)ethylenediamine]cadmium(II)
Karadağ, Ahmet; Paşaoğlu, Hümeyra; Kaştaş, Gökhan; Büyükgüngör, Orhan; Acta Crystallographica Section C 60 (2004) m581–m583; doi:10.1107/S0108270104021493

data_2014457
_publ_section_title
;Polymeric
 \m-cyano-dicyanonickelate(II)-\m-cyano-<i>trans</i>-bis[<i>N</i>-(2-hydroxyethyl)ethylenediamine]cadmium(II)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m581
_journal_page_last               m583
_journal_paper_doi               10.1107/S0108270104021493
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cd Ni (C N)4 (C4 H12 N2 O)2]'
_chemical_formula_moiety         'C12 H24 Cd N8 Ni O2'
_chemical_formula_sum            'C12 H24 Cd N8 Ni O2'
_chemical_formula_weight         483.50
_chemical_name_common
;
catena-poly[trans-bis[N-(2-hydroxyethyl)ethylenediamine]cadmium(II)-\m-cyano-
dicyanonickelate(II)-\m-cyano]
;
_chemical_name_systematic
;
catena-poly[[\m-cyano-1:2\k^2^C:N-dicyano-1\k^2^C-trans-bis[N-(2-
hydroxyethyl)ethane-1,2-diamine-2\k^2^N,N']cadmium(II)nickel(II)]-\m-cyano-
1:2'\k^2^C:N]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 103.046(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0637(5)
_cell_length_b                   11.1455(8)
_cell_length_c                   17.5089(9)
_cell_measurement_reflns_used    26673
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.86
_cell_measurement_theta_min      2.39
_cell_volume                     1913.2(2)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'STOE IPDS-II'
_diffrn_measurement_method       'rotation method'
_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  0.0592
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14985
_diffrn_reflns_theta_full        28.68
_diffrn_reflns_theta_max         28.68
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.117
_exptl_absorpt_correction_T_max  0.744
_exptl_absorpt_correction_T_min  0.376
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.787
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2457
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0187
_refine_ls_R_factor_gt           0.0162
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0096P)^2^+1.3234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0352
_refine_ls_wR_factor_ref         0.0358
_reflns_number_gt                2292
_reflns_number_total             2457
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa1079.cif
_cod_data_source_block           I
_cod_original_cell_volume        1913.20(19)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2014457
_cod_database_fobs_code          2014457