Enhanced Vapor-Phase Processing in Fluorinated Fe4 Single-Molecule Magnets
Luca Rigamonti; Marco Piccioli; Luigi Malavolti; Lorenzo Poggini; Matteo Mannini; Federico Totti; Brunetto Cortigiani; Agnese Magnani; Roberta Sessoli; Andrea Cornia; Inorganic Chemistry 52 (2013) 5897–5905; doi:10.1021/ic400037c

data_4334857
_publ_contact_author             'Cornia, Andrea'
_publ_contact_author_email       acornia@unimore.it
_publ_section_title
;
 Enhanced Vapor-Phase Processing in Fluorinated Fe4 Single-Molecule
 Magnets
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5897
_journal_page_last               5905
_journal_paper_doi               10.1021/ic400037c
_journal_volume                  52
_journal_year                    2013
_chemical_compound_source        synthesis
_chemical_formula_iupac          '[Fe2(C2H5O)2(C8H10F3O2)4]'
_chemical_formula_moiety         'C36 H50 F12 Fe2 O10'
_chemical_formula_sum            'C36 H50 F12 Fe2 O10'
_chemical_formula_weight         982.46
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                67.7850(14)
_cell_angle_beta                 89.1974(15)
_cell_angle_gamma                80.9034(15)
_cell_formula_units_Z            1
_cell_length_a                   8.7808(4)
_cell_length_b                   10.5584(4)
_cell_length_c                   13.6098(6)
_cell_measurement_reflns_used    9863
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.11
_cell_volume                     1151.98(9)
_computing_cell_refinement       'Bruker-Nonius X8APEX package'
_computing_data_collection       'Bruker-Nonius X8APEX package'
_computing_data_reduction        'Bruker-Nonius X8APEX package'
_computing_molecular_graphics    'MERCURY (Macrae, 2008)'
_computing_publication_material
'WINGX publication routines v1.80.05 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, 1993)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 66
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23381
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_T_max  0.8450
_exptl_absorpt_correction_T_min  0.7501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS - Bruker Nonius area detector scaling 
and absorption correction - V2.10
;
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_description       blocks
_exptl_crystal_F_000             506
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         5257
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0567P)^2^+0.5799P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                4424
_reflns_number_total             5257
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400037c_si_002.cif
_cod_data_source_block           120112mpa_2_work4
_cod_database_code               4334857