Tuning Anisotropy Barriers in a Family of Tetrairon(III) Single-Molecule Magnets with an S = 5 Ground State
Stefania Accorsi; Anne-Laure Barra; Andrea Caneschi; Guillaume Chastanet; Andrea Cornia; Antonio C. Fabretti; Dante Gatteschi; Cecilia Mortalò; Emiliano Olivieri; Francesca Parenti; Patrick Rosa; Roberta Sessoli; Lorenzo Sorace; Wolfgang Wernsdorfer; Laura Zobbi; Journal of the American Chemical Society 128 (2006) 4742–4755; doi:10.1021/ja0576381

data_4110510
_publ_section_title
;
 Tuning Anisotropy Barriers in a Family of Tetrairon(III) Single-Molecule
 Magnets with an S = 5 Ground State
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4742
_journal_page_last               4755
_journal_paper_doi               10.1021/ja0576381
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C76 H132 Fe4 O18'
_chemical_formula_sum            'C76 H132 Fe4 O18'
_chemical_formula_weight         1557.22
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 (Sheldrick, 1997)'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   16.1893(12)
_cell_length_b                   16.1893(12)
_cell_length_c                   56.712(10)
_cell_measurement_temperature    100(2)
_cell_volume                     12872(3)
_computing_cell_refinement       'Bruker-Nonius X8APEX package'
_computing_data_collection       'Bruker-Nonius X8APEX package'
_computing_data_reduction        'Bruker-Nonius X8APEX package'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'WINGX v1.64.02 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker-SHELXTL-V6.12 package'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8APEX four-circle diffractometer'
_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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       75
_diffrn_reflns_limit_l_min       -74
_diffrn_reflns_number            33070
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  0.8631
_exptl_absorpt_correction_T_min  0.8233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker-Nonius X8APEX package'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_description       'rhombic prism'
_exptl_crystal_F_000             5016
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3564
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0583P)^2^+5.5604P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1089
_reflns_number_gt                2476
_reflns_number_total             3564
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0576381si20051109_123938.cif
_cod_data_source_block           fe4clust
_cod_original_cell_volume        12873(3)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4110510