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_4325758
_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 Y4 As5 W40 O158 C4 N2),25(H2 O)'
_chemical_formula_sum            'C52 H189 As5 Li8 N18 O183 W40 Y4'
_chemical_formula_weight         12134.97
_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                 109.599(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.6009(11)
_cell_length_b                   25.2575(6)
_cell_length_c                   35.4040(13)
_cell_measurement_reflns_used    6871
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      51.1075
_cell_measurement_theta_min      2.7234
_cell_volume                     24093.6(16)
_computing_cell_refinement
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET) 
(compiled Jan 10 2008,16:37:18) 
;
_computing_data_collection
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET) 
(compiled Jan 10 2008,16:37:18) 
;
_computing_data_reduction
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET) 
(compiled Jan 10 2008,16:37:18) 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 16.0711
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'XCalibur S CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0790
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            25893
_diffrn_reflns_theta_full        51.27
_diffrn_reflns_theta_max         51.27
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    37.109
_exptl_absorpt_correction_T_max  0.344
_exptl_absorpt_correction_T_min  0.131
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET) 
(compiled Jan 10 2008,16:37:18) 
empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    3.345
_exptl_crystal_density_meas      28.831
_exptl_crystal_description       Needle
_exptl_crystal_F_000             21584
_exptl_crystal_size_max          0.1436
_exptl_crystal_size_mid          0.0674
_exptl_crystal_size_min          0.0551
_refine_diff_density_max         3.753
_refine_diff_density_min         -1.348
_refine_diff_density_rms         0.334
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     776
_refine_ls_number_reflns         12384
_refine_ls_number_restraints     139
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0640
_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^)+(0.1049P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1615
_refine_ls_wR_factor_ref         0.1743
_reflns_number_gt                8708
_reflns_number_total             12384
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200366a_si_002_5.cif
_cod_data_source_block           Compound5Y
_cod_original_cell_volume        24093.6(14)
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_database_code               4325758