<i>catena</i>-Poly[[[μ-cyanido-1:2κ^2^<i>C</i>:<i>N</i>-tricyanido-1κ^3^<i>C</i>-bis(ethylenediamine)-2κ^4^<i>N</i>,<i>N</i>'-copper(II)iron(II)]-μ-cyanido-κ^2^<i>C</i>:<i>N</i>-[bis(ethylenediamine-κ^2^<i>N</i>,<i>N</i>')copper(II)]-μ-cyanido-κ^2^<i>N</i>:<i>C</i>] 4.5-hydrate]
Liu, Hongling; Wang, Daqi; Acta Crystallographica Section E 64 (2008) m1148–m1149; doi:10.1107/S1600536808023830

data_2219432
_publ_section_title
;<i>catena</i>-Poly[[[\m-cyanido-1:2\k^2^<i>C</i>:<i>N</i>-tricyanido-1\k^3^<i>C</i>-bis(ethylenediamine)-2\k^4^<i>N</i>,<i>N</i>'-copper(II)iron(II)]-\m-cyanido-\k^2^<i>C</i>:<i>N</i>-[bis(ethylenediamine-\k^2^<i>N</i>,<i>N</i>')copper(II)]-\m-cyanido-\k^2^<i>N</i>:<i>C</i>]
 4.5-hydrate]
;
_journal_coeditor_code           SJ2512
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1148
_journal_page_last               m1149
_journal_paper_doi               10.1107/S1600536808023830
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu2 Fe (C N)6 (C2 H8 N2)4], 4.5H2 O'
_chemical_formula_moiety         'C14 H32 Cu2 Fe N14, 4.5(H2 O)'
_chemical_formula_sum            'C14 H41 Cu2 Fe N14 O4.5'
_chemical_formula_weight         660.56
_chemical_name_systematic
;
<i>catena</i>-Poly[[[\m-cyanido-1:2\k^2^C:N-tricyanido-1\k^3^<i>C</i>-
bis(ethylenediamine)-2\k^4^N,N'-copper(II)iron(II)]-\m-cyanido-\k^2^C:N-
[bis(ethylenediamine-\k^2^N,N')copper(II)]-\m-cyanido-\k^2^N:C] 4.5-hydrate]
;
_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                 93.547(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.481(7)
_cell_length_b                   13.497(7)
_cell_length_c                   31.069(15)
_cell_measurement_reflns_used    1697
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.187
_cell_measurement_theta_min      2.264
_cell_volume                     5642(5)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0744
_diffrn_reflns_av_sigmaI/netI    0.1145
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            14631
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.31
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.050
_exptl_absorpt_correction_T_max  0.8370
_exptl_absorpt_correction_T_min  0.6282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2744
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.469
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         4993
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0698
_reflns_number_gt                2395
_reflns_number_total             4993
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2512.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C14 H41 Cu2 Fe1 N14 O4.5'
_cod_database_code               2219432
_cod_database_fobs_code          2219432