Poly[diaqua(μ-4,4'-bipyridine-κ^2^<i>N</i>:<i>N</i>')bis(μ-cyanido-κ^2^<i>C</i>:<i>N</i>)bis(cyanido-κ<i>C</i>)nickel(II)copper(II)]: a metal‒organic cyanide-bridged framework
Sereda, Olha; Stoeckli-Evans, Helen; Acta Crystallographica Section C 64 (2008) m221–m223; doi:10.1107/S0108270108011694

data_2016638
_publ_section_title
;Poly[diaqua(\m-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>')bis(\m-cyanido-\k^2^<i>C</i>:<i>N</i>)bis(cyanido-\k<i>C</i>)nickel(II)copper(II)]:
 a metal--organic cyanide-bridged framework
;
_journal_coeditor_code           GD3207
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m221
_journal_page_last               m223
_journal_paper_doi               10.1107/S0108270108011694
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ni Cu (C N)4 (C10 H8 N2) (H2 O)2]'
_chemical_formula_moiety         'C14 H12 Cu N6 Ni O2'
_chemical_formula_sum            'C14 H12 Cu N6 Ni O2'
_chemical_formula_weight         418.55
_chemical_name_systematic
;
Poly[diaqua(\m-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>')bis(\m~2~-cyanido-\
\k^2^C:N)bis(cyanido-\kC)nickel(II)copper(II)]
;
_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                 111.892(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.158(2)
_cell_length_b                   14.8108(15)
_cell_length_c                   7.4512(11)
_cell_measurement_reflns_used    1389
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.62
_cell_measurement_theta_min      2.00
_cell_volume                     1552.2(4)
_computing_cell_refinement       'CELL in IPDS Software (Stoe & Cie, 2000)'
_computing_data_collection       'EXPOSE in IPDS Software (Stoe & Cie, 2000)'
_computing_data_reduction
'INTEGRATE in IPDS Software (Stoe & Cie, 2000)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 0.81\%A
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\f oscillation'
_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  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8011
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.603
_exptl_absorpt_correction_T_max  0.3516
_exptl_absorpt_correction_T_min  0.2461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULscanABS; Spek, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.260
_refine_ls_extinction_coef       0.0011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1389
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0206
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+0.7853P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0525
_refine_ls_wR_factor_ref         0.0539
_reflns_number_gt                1248
_reflns_number_total             1389
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3207.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2016638
_cod_database_fobs_code          2016638