Ferromagnetic exchange interactions for Cu6(12+) and Mn6(12+) hexagons sandwiched by two B-alpha-[XW9O33]9- (X = As(III) and Sb(III)) ligands in D3d-symmetric polyoxotungstates.
Yamase, Toshihiro; Fukaya, Keisuke; Nojiri, Hiroyuki; Ohshima, Yuhgo; Inorganic chemistry 45 (2006) 7698–7704; doi:10.1021/ic060666f

data_4350340
_publ_section_title
;
 Ferromagnetic exchange interactions for Cu6(12+) and Mn6(12+) hexagons
 sandwiched by two B-alpha-[XW9O33]9- (X = As(III) and Sb(III)) ligands in
 D3d-symmetric polyoxotungstates.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7698
_journal_page_last               7704
_journal_paper_doi               10.1021/ic060666f
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C48 H156 As2 Cl6 Cu6 N12 O72 W18 '
_chemical_formula_sum            'C48 H156 As2 Cl6 Cu6 N12 O72 W18'
_chemical_formula_weight         6106.93
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   20.33(1)
_cell_length_b                   20.33(1)
_cell_length_c                   26.35(2)
_cell_measurement_reflns_used    35919
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      3.1
_cell_volume                     9432(10)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.9987
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            31078
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    18.137
_exptl_absorpt_correction_T_max  0.015
_exptl_absorpt_correction_T_min  0.004
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8334.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.22
_refine_diff_density_min         -2.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4313
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0001Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0830
_reflns_number_gt                4307
_reflns_number_total             4796
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic060666fsi20060419_083130.cif
_cod_data_source_block           '_(nBuNH3)12[(CuCl)6(AsW9O33)2]6H2O'
_cod_original_cell_volume        9431(9)
_cod_original_sg_symbol_Hall     '- R 3'
_cod_original_sg_symbol_H-M      'R -3       '
_cod_original_formula_sum        'C48 H156 As2 Cl6 Cu6 N12 O72 W18 '
_cod_database_code               4350340