Heterometallic Hexanuclear Cluster with an S= 8 Spin Ground State: MnII{MnII(hfac)2}3{NiII(pao)3}2 (hfac-= Hexafluoroacetylacetonate, pao-= Pyridine-2-aldoximate)
Hitoshi Miyasaka; Tomohiro Nezu; Fumiyasu Iwahori; Sachie Furukawa; Kunihisa Sugimoto; Rodolphe Clérac; Ken-ichi Sugiura; Masahiro Yamashita; Inorganic Chemistry 42 (2003) 4501–4503; doi:10.1021/ic034302o

data_4313918
_publ_section_title
;
 Heterometallic Hexanuclear Cluster with an S= 8 Spin Ground State:
 MnII{MnII(hfac)2}3{NiII(pao)3}2 (hfac-= Hexafluoroacetylacetonate, pao-=
 Pyridine-2-aldoximate)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4501
_journal_page_last               4503
_journal_paper_doi               10.1021/ic034302o
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C66 H36 F36 N12 Mn4 O18 Ni2 '
_chemical_formula_sum            'C66 H36 F36 Mn4 N12 Ni2 O18'
_chemical_formula_weight         2306.17
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      96
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.7143(7)
_cell_length_b                   16.7143(7)
_cell_length_c                   30.610(2)
_cell_measurement_reflns_used    29834
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     8551.4(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 14.71
_diffrn_measured_fraction_theta_full 0.9966
_diffrn_measured_fraction_theta_max 0.9966
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            57993
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.154
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4560.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.01
_refine_diff_density_min         -0.78
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.455
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     641
_refine_ls_number_reflns         5544
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0000Fo^2^ + 3.0000\s^2^(Fo) + 0.5000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1170
_reflns_number_gt                4970
_reflns_number_total             5544
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic034302osi20030610_095215.cif
_cod_data_source_block           '__mn4ni2'
_cod_original_cell_volume        8551.5(7)
_cod_original_sg_symbol_H-M      'P 43 21 2 '
_cod_original_formula_sum        'C66 H36 F36 N12 Mn4 O18 Ni2 '
_cod_database_code               4313918