Single-molecule magnet based on a C-type polyoxomolybdate with an S = 11 ground state: [Fe5CoMo22As2O85(H2O)]15-.
Zhen, Yanzhong; Liu, Bin; Li, Lili; Wang, Danjun; Ma, Ying; Hu, Huaiming; Gao, Shengli; Xue, Ganglin; Dalton transactions (Cambridge, England : 2003) 42 (2013) 58–62; doi:10.1039/c2dt31331f

data_7020627
_publ_section_title
;
 Single-molecule magnet based on a C-type polyoxomolybdate with an S = 11
 ground state: [Fe5CoMo22As2O85(H2O)]15-.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              58
_journal_page_last               62
_journal_paper_doi               10.1039/c2dt31331f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'As2 Co Fe5 H92 Mo22 N15 O101'
_chemical_formula_weight         4517.59
_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                96.357(5)
_cell_angle_beta                 106.605(6)
_cell_angle_gamma                96.596(6)
_cell_formula_units_Z            2
_cell_length_a                   16.348(9)
_cell_length_b                   18.322(10)
_cell_length_c                   20.635(11)
_cell_measurement_reflns_used    9739
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.18
_cell_measurement_theta_min      2.35
_cell_volume                     5817(5)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_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  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34571
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    3.698
_exptl_absorpt_correction_T_max  0.691
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4304
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.304
_refine_diff_density_min         -1.731
_refine_diff_density_rms         0.322
_refine_ls_extinction_coef       0.00027(4)
_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   1.004
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         19697
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0728
_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^)+(0.0960P)^2^+223.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1896
_refine_ls_wR_factor_ref         0.2100
_reflns_number_gt                16226
_reflns_number_total             19697
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31331f.cif
_cod_data_source_block           01
_cod_original_sg_symbol_H-M      p-1
_cod_original_formula_sum        'H92 As2 Co Fe5 Mo22 N15 O101'
_cod_database_code               7020627