Structure, Magnetism, and Ionic Conductivity of the Gigantic {Mo176}-Wheel Assembly: Na15Fe3Co16[Mo176O528H3(H2O)80]Cl27.450H2O
Hiroyuki Imai; Tomoyuki Akutagawa; Fumito Kudo; Mitsuhiro Ito; Kazuhiro Toyoda; Shin-ichiro Noro; Leroy Cronin; Takayoshi Nakamura; Journal of the American Chemical Society 131 (2009) 13578–13579; doi:10.1021/ja9048042

data_4105068
_publ_contact_author_address
;
Research Insitutute for Electronic Science
Hokkaido University
N20W10 Kita-ku
Sapporo 001-0020, Japan
;
_publ_contact_author_email       takuta@es.hokudai.ac.jp
_publ_contact_author_fax         81(11)7069418
_publ_contact_author_name        'Tomoyuki Akutagawa'
_publ_contact_author_phone       81(11)7069420
_publ_section_title
;
 Structure, Magnetism, and Ionic Conductivity of the Gigantic
 {Mo176}-Wheel Assembly: Na15Fe3Co16[Mo176O528H3(H2O)80]Cl27.450H2O
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13578
_journal_page_last               13579
_journal_paper_doi               10.1021/ja9048042
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'H1060 Cl27 Co16 Fe3 Mo176 Na15 O1058'
_chemical_formula_sum            'Co10 H600 Mo88 Na10 O400'
_chemical_formula_weight         16266.72
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2009-06-12T17:01:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 120.2800(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.31990(10)
_cell_length_b                   66.5281(6)
_cell_length_c                   31.00200(10)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     55784.5(8)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.689
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       94
_diffrn_reflns_limit_k_min       -94
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            703242
_diffrn_reflns_theta_full        29.26
_diffrn_reflns_theta_max         29.26
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    1.924
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.937
_exptl_crystal_description       prism
_exptl_crystal_F_000             31504
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.931
_refine_diff_density_min         -1.403
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4381
_refine_ls_number_reflns         165164
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_gt           0.0752
_refine_ls_shift/su_max          3.817
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1450P)^2^+369.6058P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2627
_reflns_number_gt                108942
_reflns_number_total             165164
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9048042_si_002.cif
_cod_data_source_block           imai138a
_cod_original_cell_volume        55784.5(6)
_cod_original_formula_sum        'H600 Co10 Mo88 Na10 O400'
_cod_database_code               4105068