Antiferromagnetic FeIII6 Ring and Single-Molecule Magnet MnII3MnIII4 Wheel
Satoshi Koizumi; Masayuki Nihei; Motohiro Nakano; Hiroki Oshio; Inorganic Chemistry 44 (2005) 1208–1210; doi:10.1021/ic0484203

data_4308652
_publ_contact_author_name        'Hiroki Oshio'
_publ_section_title
;
Antiferromagnetic FeIII6 Ring and Single-Molecule Magnet MnII3MnIII4 Wheel
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1208
_journal_page_last               1210
_journal_paper_doi               10.1021/ic0484203
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C66 H80 Fe6 N12 O31'
_chemical_formula_weight         1872.51
_chemical_name_common            (FeIII6L6).H2O
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :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            3
_cell_length_a                   30.208(7)
_cell_length_b                   30.208(7)
_cell_length_c                   8.454(3)
_cell_measurement_temperature    203.15
_cell_volume                     6681(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0685
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9854
_diffrn_reflns_theta_full        23.32
_diffrn_reflns_theta_max         23.32
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    1.061
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2862
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.894
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1464P)^2^+12.2371P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1929
_refine_ls_wR_factor_ref         0.2049
_reflns_number_gt                1743
_reflns_number_total             2133
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0484203si20041117_075813_2.cif
_cod_data_source_block           '[Fe6]'
_cod_depositor_comments
;
The following automatic conversions were performed:
_cell_measurement_temperature value '-70' changed to '203.15' -
converted between degrees Celsius(C) and Kelvins(K), value should be
numeric, permitted range [0.0;+inf] given in Kelvins(K) without
temperature units.
Automatic conversion script
Id: cif_fix_values 1391 2010-09-07 12:51:13Z saulius 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4308652