AsMo7O27-Bridged Dinuclear Sandwich-Type Heteropolymolybdates of Cr(III) and Fe(III): Magnetism of [MM'(AsMo7O27)2]12- with MM' = FeFe, CrFe, and CrCr
Haisheng Xu; Lili Li; Bin Liu; Ganglin Xue; Huaiming Hu; Feng Fu; Jiwu Wang; Inorganic Chemistry 48 (2009) 10275–10280; doi:10.1021/ic901416m

data_4303493
_publ_section_title
;
AsMo7O27-Bridged Dinuclear Sandwich-Type Heteropolymolybdates of Cr(III)
and Fe(III): Magnetism of [MM'(AsMo7O27)2]12- with MM' = FeFe, CrFe,
and CrCr
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10275
_journal_page_last               10280
_journal_paper_doi               10.1021/ic901416m
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'As2 Fe2 H72 Mo14 N12 O66'
_chemical_formula_weight         2901.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.707(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.319(2)
_cell_length_b                   19.376(3)
_cell_length_c                   16.301(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3573.5(11)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17825
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.797
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2780
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.652
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.218
_refine_ls_extinction_coef       0.00044(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         6361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1042P)^2^+3.5426P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.1629
_reflns_number_gt                4492
_reflns_number_total             6361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901416m_si_002.cif
_cod_data_source_block           xb2053m
_cod_original_cell_volume        3573.4(11)
_cod_original_formula_sum        'H72 As2 Fe2 Mo14 N12 O66'
_cod_database_code               4303493