Cyanide-Bridged Iron-Copper Molecular Squares with Doublet and Quintet Spin Ground States
Hiroki Oshio; Osamu Tamada; Hironori Onodera; Tasuku Ito; Tadaaki Ikoma; Shozo Tero-Kubota; Inorganic Chemistry 38 (1999) 5686–5689; doi:10.1021/ic990617l

data_4322511
_publ_section_title
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 Cyanide-Bridged Iron-Copper Molecular Squares with Doublet and Quintet
 Spin Ground States
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5686
_journal_page_last               5689
_journal_paper_doi               10.1021/ic990617l
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C70 H66 Cl6 Cu2 F36 Fe2 N20 P6'
_chemical_formula_weight         2508.73
_chemical_name_systematic        '[Fe2Cu2(CN)4(bpy)6](PF6)6'
_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
_cell_angle_alpha                102.58(3)
_cell_angle_beta                 107.19(4)
_cell_angle_gamma                75.08(4)
_cell_formula_units_Z            1
_cell_length_a                   14.472(9)
_cell_length_b                   15.310(6)
_cell_length_c                   12.523(5)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    213
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      12.5
_cell_volume                     2531(2)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_molecular_graphics    Xtal
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213
_diffrn_measurement_device       Rigagku5R
_diffrn_measurement_method       '2\q/\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  0.0136
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12083
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.04
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.065
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            dark_brown
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.321
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.019
_refine_ls_goodness_of_fit_obs   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         11570
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_restrained_S_obs      1.079
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_obs          0.0541
_refine_ls_shift/esd_max         0.096
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0847P)^2^+2.2356P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1659
_refine_ls_wR_factor_obs         0.1368
_reflns_number_observed          7895
_reflns_number_total             11622
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990617l_2.cif
_cod_data_source_block           fe3cu
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0847P)^2^+2.2356P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0847P)^2^+2.2356P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        2531.2(20)
_cod_database_code               4322511