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_4110511
_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_compound_source        synthesis
_chemical_formula_iupac          '[Fe4(C10 H11 O3)2 (C11 H19 O2)6].(C4 H10 O)'
_chemical_formula_moiety         'Fe4 C86 H136 O18,C4 H10 O'
_chemical_formula_sum            'C90 H146 Fe4 O19'
_chemical_formula_weight         1755.47
_chemical_name_common            Fe4Ph
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 109.050(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.357(3)
_cell_length_b                   21.617(2)
_cell_length_c                   24.740(4)
_cell_measurement_reflns_used    37
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      14.24
_cell_measurement_theta_min      10.27
_cell_volume                     9785(2)
_computing_cell_refinement       'Siemens XSCANS, v2.2'
_computing_data_collection       'Siemens XSCANS, v2.2'
_computing_data_reduction        'Siemens XSCANS, v2.2'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'WINGX v1.64.03b (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens P4-RA'
_diffrn_measurement_method       theta-2theta
_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  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            11073
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_T_max  0.775
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_meas      1.15(1)
_exptl_crystal_density_method    'flotation in aqueous NaBr at room temperature'
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             3768
_exptl_crystal_size_max          0.96
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         9593
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0523
_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^)+(0.0772P)^2^+16.1760P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1507
_reflns_number_gt                7619
_reflns_number_total             9593
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0576381si20051109_123954.cif
_cod_data_source_block           fe4fra5
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4110511