An S=6 Cyanide-Bridged Octanuclear FeIII4NiII4 Complex that Exhibits Slow Relaxation of the Magnetization
Dongfeng Li; Sean Parkin; Guangbin Wang; Gordon T. Yee; Rodolphe Clérac; Wolfgang Wernsdorfer; Stephen M. Holmes; Journal of the American Chemical Society 128 (2006) 4214–4215; doi:10.1021/ja058626i

data_4110501
_publ_section_title
;
 An S=6 Cyanide-Bridged Octanuclear FeIII4NiII4 Complex that Exhibits Slow
 Relaxation of the Magnetization
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4214
_journal_page_last               4215
_journal_paper_doi               10.1021/ja058626i
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C142 H176 B4 F12 Fe4 N78 Ni4 O27 S4'
_chemical_formula_weight         4265.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           142
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.3637(1)
_cell_length_b                   25.3637(1)
_cell_length_c                   68.0310(7)
_cell_measurement_reflns_used    7584
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      65.30
_cell_measurement_theta_min      2.60
_cell_volume                     43765.5(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker X8 Proteum CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0919
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       80
_diffrn_reflns_limit_l_min       -81
_diffrn_reflns_number            84904
_diffrn_reflns_theta_full        68.19
_diffrn_reflns_theta_max         68.19
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    3.503
_exptl_absorpt_correction_T_max  0.5129
_exptl_absorpt_correction_T_min  0.4196
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SAINT'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_description       block
_exptl_crystal_F_000             17584
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.527
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       0.000045(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.382
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         9862
_refine_ls_number_restraints     660
_refine_ls_restrained_S_all      1.386
_refine_ls_R_factor_all          0.1681
_refine_ls_R_factor_gt           0.1148
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3336
_refine_ls_wR_factor_ref         0.3821
_reflns_number_gt                5684
_reflns_number_total             9862
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja058626isi20060203_125909.cif
_cod_data_source_block
x04033_[pzTpFe(CN)3-NiTpmCH2OH]4.OTf4.(DMF)10.Et2O
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_database_code               4110501