Mononuclear Lanthanide Single-Molecule Magnets Based on Polyoxometalates
Murad A. AlDamen; Juan M. Clemente-Juan; Eugenio Coronado; Carlos Martí-Gastaldo; Alejandro Gaita-Ariño; Journal of the American Chemical Society 130 (2008) 8874–8875; doi:10.1021/ja801659m

data_4108057
_publ_contact_author_address
;Instituto de Ciencia Molecular 
Universidad de Valencia
Pol\'igono de la Coma s/n
46980, Paterna
Valencia
(Spain)  
;
_publ_contact_author_email       carlos.marti@uv.es
_publ_contact_author_name        'Carlos Mart\'i-Gastaldo'
_publ_contact_author_phone       '+34 963544417'
_publ_section_title
;
 Mononuclear Lanthanide Single-Molecule Magnets Based on Polyoxometalates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8874
_journal_page_last               8875
_journal_paper_doi               10.1021/ja801659m
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'Er H0 Na9 O71 W10'
_chemical_formula_weight         3348.67
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.89(3)
_cell_angle_beta                 74.53(3)
_cell_angle_gamma                88.80(3)
_cell_formula_units_Z            2
_cell_length_a                   12.744(3)
_cell_length_b                   13.071(3)
_cell_length_c                   20.470(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3260.8(14)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w 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  0.0777
_diffrn_reflns_av_sigmaI/netI    0.1176
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            33760
_diffrn_reflns_theta_full        30.09
_diffrn_reflns_theta_max         30.09
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    19.017
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    3.411
_exptl_crystal_F_000             2950
_refine_diff_density_max         8.880
_refine_diff_density_min         -6.543
_refine_diff_density_rms         0.800
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         18853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0714
_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^)+(0.1121P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1742
_refine_ls_wR_factor_ref         0.1905
_reflns_number_gt                12199
_reflns_number_total             18853
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja801659m-file005.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        3260.8(11)
_cod_original_formula_sum        'H0 Er Na9 O71 W10'
_cod_database_code               4108057