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_4326300
_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 Cu Fe6 H98 Mo22 N12 O110'
_chemical_formula_weight         4686.06
_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                96.626(2)
_cell_angle_beta                 105.4730(10)
_cell_angle_gamma                96.8410(10)
_cell_formula_units_Z            2
_cell_length_a                   16.1691(15)
_cell_length_b                   18.3676(17)
_cell_length_c                   20.8273(19)
_cell_measurement_temperature    273(2)
_cell_volume                     5848.4(9)
_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 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29259
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.32
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.845
_exptl_absorpt_correction_T_max  0.681
_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    2.661
_exptl_crystal_description       block
_exptl_crystal_F_000             4474
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.591
_refine_diff_density_min         -2.847
_refine_diff_density_rms         0.493
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     800
_refine_ls_number_reflns         20250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1525P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1932
_refine_ls_wR_factor_ref         0.2224
_reflns_number_gt                14155
_reflns_number_total             20250
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201418q_si_001.cif
_cod_data_source_block           xb2364m
_cod_database_code               4326300