Molecular Magnets Containing Wheel Motifs
Norihisa Hoshino; Ayuk M. Ako; Annie K. Powell; Hiroki Oshio; Inorganic Chemistry 48 (2009) 3396–3407; doi:10.1021/ic801776w

data_4301924
_publ_section_title
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Molecular Magnets Containing Wheel Motifs
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3396
_journal_page_last               3407
_journal_paper_doi               10.1021/ic801776w
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety
'(C66 H78 Br6 Fe6 N6 Na O24 2+), (Cl 2-), (H2O)30'
_chemical_formula_sum            'C66 H138 Br6 Cl Fe6 N6 Na O54'
_chemical_formula_weight         2752.82
_chemical_name_common            '[NaFe(III)6(bmsae)6(OMe)6]Cl.30H2O (8)'
_chemical_name_systematic
; 
 ? 
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_space_group_IT_number           230
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_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                90.00
_cell_formula_units_Z            16
_cell_length_a                   37.1998(5)
_cell_length_b                   37.1998(5)
_cell_length_c                   37.1998(5)
_cell_measurement_reflns_used    9740
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22.533
_cell_measurement_theta_min      2.569
_cell_volume                     51478.0(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            127282
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    2.625
_exptl_absorpt_correction_T_max  0.4559
_exptl_absorpt_correction_T_min  0.3779
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       black
_exptl_crystal_F_000             22432
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.767
_refine_diff_density_min         -1.295
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3815
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0690
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1012P)^2^+644.3010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1825
_refine_ls_wR_factor_ref         0.2186
_reflns_number_gt                3032
_reflns_number_total             3815
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801776w_si_001_3.cif
_cod_data_source_block           xray8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4301924