Coulombic Aggregations of MnIIIsalen-Type Complexes and Keggin-Type Polyoxometalates: Isolation of Mn2 Single-Molecule Magnets
Yuki Sawada; Wataru Kosaka; Yoshihito Hayashi; Hitoshi Miyasaka; Inorganic Chemistry 51 (2012) 4824–4832; doi:10.1021/ic300215q

data_4328985
_publ_section_title
;
 Coulombic Aggregations of MnIIIsalen-Type Complexes and Keggin-Type
 Polyoxometalates: Isolation of Mn2 Single-Molecule Magnets
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4824
_journal_page_last               4832
_journal_paper_doi               10.1021/ic300215q
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C93 H80 Br8 Mn4 N9 O59 Si W12'
_chemical_formula_sum            'C93 H80 Br8 Mn4 N9 O59 Si W12'
_chemical_formula_weight         5360.95
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_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
_cell_angle_alpha                77.258(13)
_cell_angle_beta                 71.271(12)
_cell_angle_gamma                70.782(12)
_cell_formula_units_Z            1
_cell_length_a                   13.782(4)
_cell_length_b                   15.611(5)
_cell_length_c                   17.204(5)
_cell_measurement_reflns_used    13633
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.03
_cell_volume                     3282.7(17)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36386
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.386
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.712
_exptl_crystal_description       block
_exptl_crystal_F_000             2455.00
_exptl_crystal_size_max          0.159
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.049
_refine_diff_density_max         5.100
_refine_diff_density_min         -3.840
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  8637 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.000(1)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1645
_refine_ls_number_reflns         23244
_refine_ls_number_restraints     1431
_refine_ls_R_factor_gt           0.0706
_refine_ls_shift/su_max          0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0702P)^2^+8.7086P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1836
_reflns_number_gt                17459
_reflns_number_total             23247
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic300215q_si_004.cif
_cod_data_source_block           Mn5-Brsaltmen_SW12O40
_cod_database_code               4328985