The [Fe(III)[Fe(III)(L1)2]3] star-type single-molecule magnet.
Saalfrank, Rolf W.; Scheurer, Andreas; Bernt, Ingo; Heinemann, Frank W.; Postnikov, Andrei V.; Schünemann, Volker; Trautwein, Alfred X.; Alam, Mohammad S.; Rupp, Holger; Müller, Paul; Dalton transactions (Cambridge, England : 2003)  (2006) 2865–2874; doi:10.1039/b515980f

data_7006964
_publ_section_title
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 The [Fe(III)[Fe(III)(L1)2]3] star-type single-molecule magnet.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2865
_journal_page_last               2874
_journal_paper_doi               10.1039/b515980f
_journal_year                    2006
_chemical_formula_moiety         'C30 H66 Fe4 N6 O12, 3(C H2 Cl2)'
_chemical_formula_sum            'C33 H72 Cl6 Fe4 N6 O12'
_chemical_formula_weight         1181.07
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                89.94(1)
_cell_angle_beta                 86.25(1)
_cell_angle_gamma                85.37(1)
_cell_formula_units_Z            8
_cell_length_a                   17.085(2)
_cell_length_b                   22.631(3)
_cell_length_c                   26.233(4)
_cell_measurement_reflns_used    514
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      6.00
_cell_volume                     10088(2)
_computing_cell_refinement       'EVALCCD (Bruker-Nonius, 2002)'
_computing_data_collection       'COLLECT (Bruker-Nonius, 2002)'
_computing_data_reduction        'EVALCCD (Bruker-Nonius, 2002)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.807
_diffrn_measured_fraction_theta_max 0.807
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method
;
\f- and \w-scans with 1.30\% and 38 sec per frame
;
_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  0.0700
_diffrn_reflns_av_sigmaI/netI    0.1418
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            102969
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    1.504
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-Nonius, 2002'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             4912
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.401
_refine_diff_density_min         -1.259
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2328
_refine_ls_number_reflns         33299
_refine_ls_number_restraints     1324
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1586
_refine_ls_R_factor_gt           0.0666
_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^)+(0.0446P)^2^+33.4746P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1458
_reflns_number_gt                17408
_reflns_number_total             33299
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b515980f.txt
_cod_data_source_block           rs0302
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7006964