Single-Molecule Magnets of Ferrous Cubes: Structurally Controlled Magnetic Anisotropy
Hiroki Oshio; Norihisa Hoshino; Tasuku Ito; Motohiro Nakano; Journal of the American Chemical Society 126 (2004) 8805–8812; doi:10.1021/ja0487933

data_4112769
_publ_section_title
;
 Single-Molecule Magnets of Ferrous Cubes: Structurally Controlled
 Magnetic Anisotropy
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8805
_journal_page_last               8812
_journal_paper_doi               10.1021/ja0487933
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C42 H56 Br4 Fe4 N4 O14'
_chemical_formula_weight         1383.93
_chemical_name_systematic
; 
 [Fe4(5-Br-sae)4(MeOH)4] 
;
_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                80.253(6)
_cell_angle_beta                 87.931(7)
_cell_angle_gamma                86.608(7)
_cell_formula_units_Z            4
_cell_length_a                   14.609(3)
_cell_length_b                   16.080(3)
_cell_length_c                   21.980(4)
_cell_measurement_temperature    293(2)
_cell_volume                     5078.1(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.1104
_diffrn_reflns_av_sigmaI/netI    0.2036
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28661
_diffrn_reflns_theta_full        24.11
_diffrn_reflns_theta_max         24.11
_diffrn_reflns_theta_min         0.94
_exptl_absorpt_coefficient_mu    4.329
_exptl_absorpt_correction_T_max  0.832
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark_blue
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_description       tablet
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.511
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.785
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1197
_refine_ls_number_reflns         15947
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.785
_refine_ls_R_factor_all          0.1413
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          5.504
_refine_ls_shift/su_mean         0.075
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0581P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1563
_reflns_number_gt                6504
_reflns_number_total             15947
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0487933si20040302_072204.cif
_cod_data_source_block           '[Fe4(5-Br-sae)4(MeOH)4]MeOH'
_cod_original_cell_volume        5078.3(17)
_cod_database_code               4112769