Mapping of single-site magnetic anisotropy tensors in weakly coupled spin clusters by torque magnetometry.
Rigamonti, Luca; Cornia, Andrea; Nava, Andrea; Perfetti, Mauro; Boulon, Marie-Emmanuelle; Barra, Anne-Laure; Zhong, Xiaoliang; Park, Kyungwha; Sessoli, Roberta; Physical chemistry chemical physics : PCCP 16 (2014) 17220–17230; doi:10.1039/c4cp02462a

data_7217009
_publ_contact_author             'Cornia, Andrea'
_publ_section_title
;
 Mapping of single-site magnetic anisotropy tensors in weakly coupled spin
 clusters by torque magnetometry.
;
_journal_issue                   32
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              17220
_journal_page_last               17230
_journal_paper_doi               10.1039/c4cp02462a
_journal_volume                  16
_journal_year                    2014
_chemical_compound_source        synthesis
_chemical_formula_iupac          '[La Fe3 (C6 H12 O3)2 (C11 H19 O2)6]'
_chemical_formula_moiety         'C78 H138 Fe3 La N2 O18'
_chemical_formula_sum            'C78 H138 Fe3 La N2 O18'
_chemical_formula_weight         1698.36
_chemical_name_common            '[Fe3La(tea)2(dpm)6]'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      167
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   16.8210(6)
_cell_length_b                   16.8210(6)
_cell_length_c                   55.396(2)
_cell_measurement_reflns_used    8612
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      28.67
_cell_measurement_theta_min      2.42
_cell_volume                     13574.2(8)
_computing_cell_refinement       'Bruker-Nonius X8APEX package'
_computing_data_collection       'Bruker-Nonius X8APEX package'
_computing_data_reduction        'Bruker-Nonius X8APEX package'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WINGX publication routines v2013.3 (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, 1993)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 66
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0141
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       75
_diffrn_reflns_limit_l_min       -75
_diffrn_reflns_number            51068
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         'not measured'
_exptl_absorpt_coefficient_mu    0.994
_exptl_absorpt_correction_T_max  0.8817
_exptl_absorpt_correction_T_min  0.6470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS - Bruker Nonius area detector scaling 
and absorption correction - V2.10'
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      1.25
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5394
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.178
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         4023
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0589P)^2^+24.0354P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1101
_reflns_number_gt                3389
_reflns_number_total             4023
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cp02462a2.cif
_cod_data_source_block
;
;
_cod_depositor_comments          'Adding full bibliography for 7217009.cif.'
_cod_original_cell_volume        13574.3(9)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               7217009