Three Banana-Shaped Arsenomolybdates Encapsulating a Hexanuclear Transition-Metal Central Magnetic Cluster: [AsIII2FeIII5MMo22O85(H2O)]n- (M = Fe3+, n = 14; M = Ni2+ and Mn2+, n = 15)
Bin Liu; Lili Li; Yanping Zhang; Ying Ma; Huaiming Hu; Ganglin Xue; Inorganic Chemistry 50 (2011) 9172–9177; doi:10.1021/ic201418q

data_4326302
_publ_section_title
;
 Three Banana-Shaped Arsenomolybdates Encapsulating a Hexanuclear
 Transition-Metal Central Magnetic Cluster: [AsIII2FeIII5MMo22O85(H2O)]n-
 (M = Fe3+, n = 14; M = Ni2+ and Mn2+, n = 15)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9172
_journal_page_last               9177
_journal_paper_doi               10.1021/ic201418q
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'As2 Fe5 H102 Mn1.5 Mo22 N14 O108'
_chemical_formula_weight         4649.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.818(7)
_cell_angle_beta                 92.650(7)
_cell_angle_gamma                103.425(6)
_cell_formula_units_Z            2
_cell_length_a                   12.664(5)
_cell_length_b                   16.216(7)
_cell_length_c                   26.974(11)
_cell_measurement_temperature    273(2)
_cell_volume                     5269(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_sigmaI/netI    0.1880
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            25840
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.110
_exptl_absorpt_correction_T_max  0.611
_exptl_absorpt_correction_T_min  0.483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.930
_exptl_crystal_description       block
_exptl_crystal_F_000             4443
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.004
_refine_diff_density_min         -2.040
_refine_diff_density_rms         0.326
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     768
_refine_ls_number_reflns         18089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1698
_refine_ls_R_factor_gt           0.0837
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0803P)^2^+1.0481P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1901
_refine_ls_wR_factor_ref         0.2079
_reflns_number_gt                7408
_reflns_number_total             18089
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201418q_si_003.cif
_cod_data_source_block           testm
_cod_original_formula_sum        'As2 Fe5 H102 Mn1.50 Mo22 N14 O108'
_cod_database_code               4326302