Single-molecule magnets of ferrous cubes: structurally controlled magnetic anisotropy.
Oshio, Hiroki; Hoshino, Norihisa; Ito, Tasuku; Nakano, Motohiro; Journal of the American Chemical Society 126 (2004) 8805–8812; doi:10.1021/ja0487933

data_4122230
_publ_section_title
;
 Single-molecule magnets of ferrous cubes: structurally controlled
 magnetic anisotropy.
;
_journal_issue                   28
_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            'C44 H56 Br4 Fe4 N4 O12'
_chemical_formula_weight         1375.95
_chemical_name_systematic
;  
 [Fe4(5-Br-sap)4(MeOH)4]  
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :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            4
_cell_length_a                   17.0854(18)
_cell_length_b                   17.0854(18)
_cell_length_c                   18.391(2)
_cell_measurement_temperature    203.15
_cell_volume                     5368.5(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1314
_diffrn_reflns_av_sigmaI/netI    0.0672
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18123
_diffrn_reflns_theta_full        27.04
_diffrn_reflns_theta_max         27.04
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    4.094
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             2580
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.401
_refine_diff_density_min         -1.378
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2940
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.846
_refine_ls_shift/su_mean         0.025
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1402P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1671
_refine_ls_wR_factor_ref         0.1763
_reflns_number_gt                2189
_reflns_number_total             2940
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0487933si20040302_072006.cif
_cod_data_source_block           '[Fe4(5-Br-sap)4(MeOH)4]_(2)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '-70' was changed to '203.15' -
it was converted from degrees Celsius(C) to
Kelvins(K).

'_symmetry_cell_setting' value 'Tetragonal' changed to
'tetragonal' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        5368.6(11)
_cod_original_sg_symbol_H-M      I4(1)/a
_cod_database_code               4122230