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_4328915
_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 As2 Cl6 Mn6 N12 O72 W18 '
_chemical_formula_sum            'C48 H156 As2 Cl6 Mn6 N12 O72 W18'
_chemical_formula_weight         6055.29
_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                   20.12(2)
_cell_length_b                   20.12(2)
_cell_length_c                   27.43(3)
_cell_measurement_reflns_used    26512
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     9616(17)
_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 0.9945
_diffrn_measured_fraction_theta_max 0.9945
_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       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            29640
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    17.387
_exptl_absorpt_correction_T_max  0.176
_exptl_absorpt_correction_T_min  0.016
_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    3.137
_exptl_crystal_description       block
_exptl_crystal_F_000             8262.00
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.19
_refine_diff_density_min         -1.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4207
_refine_ls_R_factor_gt           0.0230
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.7250\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0510
_reflns_number_gt                3656
_reflns_number_total             4882
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic202513q_si_003.cif
_cod_data_source_block           '_(nBuN)12[(MnCl)6(AsW9O33)2]6H2O'
_cod_original_cell_volume        9614(16)
_cod_original_sg_symbol_Hall     '- R 3'
_cod_original_sg_symbol_H-M      'R -3 '
_cod_original_formula_sum        'C48 H156 As2 Cl6 Mn6 N12 O72 W18 '
_cod_database_code               4328915