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_4328983
_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         'C56 H76 Mn2 N4 O52 S W12'
_chemical_formula_sum            'C56 H76 Mn2 N4 O52 S W12'
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_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.609(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   11.2210(13)
_cell_length_b                   17.4027(17)
_cell_length_c                   21.967(3)
_cell_measurement_reflns_used    19669
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.35
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_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0718
_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_limit_k_min       -22
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_diffrn_reflns_limit_l_min       -28
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_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.588
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.113
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.430
_refine_diff_density_min         -2.690
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0253P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic300215q_si_002.cif
_cod_data_source_block           Mn5-MeOsaltmen_SW12O40
_cod_original_cell_volume        4251.8(8)
_cod_database_code               4328983