Di-μ-cyanido-1:2κ^2^<i>C</i>:<i>N</i>,2:3κ^2^<i>N</i>:<i>C</i>-hexacyanido-1κ^3^<i>C</i>,3κ^3^<i>C</i>-tetrakis(1,10-phenanthroline)-1κ^2^<i>N</i>,<i>N</i>';2κ^4^<i>N</i>,<i>N</i>';3κ^2^<i>N</i>,<i>N</i>'-1,3-dicobalt(III)-2-iron(II) tetrahydrate
Zhang, Ying; Yuan, Ai-Hua; Zhou, Hu; Guo, Ji-Xi; Liu, Lang; Acta Crystallographica Section E 65 (2009) m1033–m1034; doi:10.1107/S1600536809030165

data_2222953
_publ_section_title
;Di-\m-cyanido-1:2\k^2^<i>C</i>:<i>N</i>,2:3\k^2^<i>N</i>:<i>C</i>-hexacyanido-1\k^3^<i>C</i>,3\k^3^<i>C</i>-tetrakis(1,10-phenanthroline)-1\k^2^<i>N</i>,<i>N</i>';2\k^4^<i>N</i>,<i>N</i>';3\k^2^<i>N</i>,<i>N</i>'-1,3-dicobalt(III)-2-iron(II)
 tetrahydrate
;
_journal_coeditor_code           AT2833
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1033
_journal_page_last               m1034
_journal_paper_doi               10.1107/S1600536809030165
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Co2 Fe (C N)8 (C12 H8 N2)4], 4H2 O1'
_chemical_formula_moiety         'C56 H32 Co2 Fe N16, 4(H2 O1)'
_chemical_formula_sum            'C56 H40 Co2 Fe N16 O4'
_chemical_formula_weight         1174.75
_chemical_name_systematic
;
Di-\m-cyanido-1:2\k^2^<i>C</i>:<i>N</i>,2:3\k^2^<i>N</i>:<i>C</i>-
hexacyanido-1\k^3^<i>C</i>,3\k^3^<i>C</i>-tetrakis(1,10-phenanthroline)-
1\k^2^<i>N</i>,<i>N</i>';2\k^4^<i>N</i>,<i>N</i>';3\k^2^<i>N</i>,<i>N</i>'-
1,3-dicobalt(III)-2-iron(II) tetrahydrate
;
_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                72.68(3)
_cell_angle_beta                 82.54(3)
_cell_angle_gamma                65.99(3)
_cell_formula_units_Z            2
_cell_length_a                   12.855(3)
_cell_length_b                   14.006(3)
_cell_length_c                   16.334(3)
_cell_measurement_reflns_used    7618
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.01
_cell_measurement_theta_min      3.22
_cell_volume                     2564.5(12)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 2004)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2004)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 2004)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS Spider'
_diffrn_measurement_method       '\f and \w'
_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  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41118
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.984
_exptl_absorpt_correction_T_max  0.7548
_exptl_absorpt_correction_T_min  0.5545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.704
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         11723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0331P)^2^+1.5388P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                10898
_reflns_number_total             11723
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2833.cif
_cod_data_source_block           I
_cod_database_code               2222953
_cod_database_fobs_code          2222953