Molecular Magnetism of M~6-Hexagon Ring in D~3d~-Symmetric [(MCl)~6~(XW~9~O~33~)~2~]^12-^ (M=Cu^II^ and Mn^II^, X=Sb^III^ and As^III^)
Toshihiro Yamase; Hirofumi Ishikawa; Hiroko Abe; Keisuke Fukaya; Hiroyuki Nojiri; Hideo Takeuchi; Inorganic Chemistry 51 (2012) 4606–4619; doi:10.1021/ic202513q

data_4328914
_publ_contact_author_address
; MO device,
2-14-10 Kanaiwa-higashi, Kanazawa
920-0335 Japan
;
_publ_contact_author_email       yamase.modevice@nifty.com
_publ_contact_author_fax         +81-76-267-0468
_publ_contact_author_name        'Toshihiro Yamase'
_publ_contact_author_phone       +81-76-267-0468
_publ_section_title
;
 Molecular Magnetism of M~6-Hexagon Ring in D~3d~-Symmetric
 [(MCl)~6~(XW~9~O~33~)~2~]^12-^ (M=Cu^II^ and Mn^II^, X=Sb^III^ and
 As^III^)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4606
_journal_page_last               4619
_journal_paper_doi               10.1021/ic202513q
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C48 H156 Cl6 Cu6 N12 O72 Sb2 W18 '
_chemical_formula_sum            'C48 H156 Cl6 Cu6 N12 O72 Sb2 W18'
_chemical_formula_weight         6200.59
_space_group_IT_number           148
_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'
_audit_creation_date             2006-02-13
_audit_creation_method           'by CrystalStructure v3.5.1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   20.3753(1)
_cell_length_b                   20.3753(1)
_cell_length_c                   26.3587(3)
_cell_measurement_reflns_used    34207
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      3.1
_cell_volume                     9476.82(13)
_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 0.9988
_diffrn_measured_fraction_theta_max 0.9988
_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  0.042
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            31290
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    17.949
_exptl_absorpt_correction_T_max  0.341
_exptl_absorpt_correction_T_min  0.039
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.259
_exptl_crystal_description       chip
_exptl_crystal_F_000             8442.00
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         6.36
_refine_diff_density_min         -1.61
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_number_parameters     185
_refine_ls_number_reflns         3794
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0008Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                3794
_reflns_number_total             4832
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ic202513q_si_001.cif
_cod_data_source_block           '_(nBuN)12[(CuCl)6(SbW9O33)2]6H2O'
_cod_original_cell_volume        9476.8(1)
_cod_original_sg_symbol_Hall     '- R 3'
_cod_original_sg_symbol_H-M      'R -3 '
_cod_original_formula_sum        'C48 H156 Cl6 Cu6 N12 O72 Sb2 W18 '
_cod_database_code               4328914