Utilizing the Adaptive Polyoxometalate [As2W19O67(H2O)]14- To Support a Polynuclear Lanthanoid-Based Single-Molecule Magnet
Chris Ritchie; Manfred Speldrich; Robert W. Gable; Lorenzo Sorace; Paul Kögerler; Colette Boskovic; Inorganic Chemistry 50 (2011) 7004–7014; doi:10.1021/ic200366a

data_4325757
_publ_contact_author_address
'School of Chemistry, University of Melbourne, Victoria, 3010, Australia'
_publ_contact_author_email       c.boskovic@unimelb.edu.au
_publ_contact_author_name        'Dr Colette Boskovic'
_publ_contact_author_phone       +61-3-8344-4971
_publ_section_title
;
 Utilizing the Adaptive Polyoxometalate [As2W19O67(H2O)]14- To Support a
 Polynuclear Lanthanoid-Based Single-Molecule Magnet
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7004
_journal_page_last               7014
_journal_paper_doi               10.1021/ic200366a
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety
'(C6 H13 N2)8, Li8, (H35 Ho4 As5 W40 O158 C4 N2),25(H2 O)'
_chemical_formula_sum            'C52 H189 As5 Ho4 Li8 N18 O183 W40'
_chemical_formula_weight         12439.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 110.184(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.739(4)
_cell_length_b                   25.206(4)
_cell_length_c                   34.893(5)
_cell_measurement_reflns_used    4428
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.21
_cell_volume                     23724(6)
_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      130(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1276
_diffrn_reflns_av_sigmaI/netI    0.1549
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            62088
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    21.416
_exptl_absorpt_correction_T_max  0.34
_exptl_absorpt_correction_T_min  0.094
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    3.483
_exptl_crystal_description       Rod
_exptl_crystal_F_000             22032
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.566
_refine_diff_density_min         -3.151
_refine_diff_density_rms         0.471
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1029
_refine_ls_number_reflns         20851
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.1315
_refine_ls_R_factor_gt           0.0700
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0754P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1553
_refine_ls_wR_factor_ref         0.1801
_reflns_number_gt                12136
_reflns_number_total             20851
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic200366a_si_002_4.cif
_cod_data_source_block           Compound4Ho
_cod_original_cell_volume        23723(6)
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_database_code               4325757