Mononuclear Lanthanide Single Molecule Magnets Based on the Polyoxometalates [Ln(W5O18)2]9- and [Ln(β2-SiW11O39)2]13- (LnIII= Tb, Dy, Ho, Er, Tm, and Yb)
Murad A. AlDamen; Salvador Cardona-Serra; Juan M. Clemente-Juan; Eugenio Coronado; Alejandro Gaita-Ariño; Carlos Martí-Gastaldo; Fernando Luis; Oscar Montero; Inorganic Chemistry 48 (2009) 3467–3479; doi:10.1021/ic801630z

data_4301917
_publ_section_title
;
Mononuclear Lanthanide Single Molecule Magnets Based on the
Polyoxometalates [Ln(W5O18)2]9- and [Ln(\b2-SiW11O39)2]13- (LnIII= Tb,
Dy, Ho, Er, Tm, and Yb)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3467
_journal_page_last               3479
_journal_paper_doi               10.1021/ic801630z
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'Er K8 O80 Si2 W22'
_chemical_formula_weight         5860.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.8051(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            5
_cell_length_a                   20.2080(4)
_cell_length_b                   20.5350(2)
_cell_length_c                   27.2940(5)
_cell_measurement_temperature    293(2)
_cell_volume                     10362.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0679
_diffrn_reflns_av_sigmaI/netI    0.0922
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            43104
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    31.919
_exptl_crystal_density_diffrn    4.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             12580
_refine_diff_density_max         7.561
_refine_diff_density_min         -5.911
_refine_diff_density_rms         0.817
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1175
_refine_ls_number_reflns         23444
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.0817
_refine_ls_shift/su_max          0.526
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1398P)^2^+519.5673P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2084
_refine_ls_wR_factor_ref         0.2405
_reflns_number_gt                15827
_reflns_number_total             23444
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801630z_si_003_1.cif
_cod_data_source_block           ./shelxl
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4301917