Influence of Steric and Electronic Properties of the Defect Site, Lanthanide Ionic Radii, and Solution Conditions on the Composition of Lanthanide(III) α1-P2W17O6110-Polyoxometalates
Cheng Zhang; Robertha C. Howell; Qun-Hui Luo; Heidi L. Fieselmann; Louis J. Todaro; Lynn C. Francesconi; Inorganic Chemistry 44 (2005) 3569–3578; doi:10.1021/ic050103o

data_1100735
_publ_section_title
;

Influence of Steric and Electronic Properties of the Defect Site,

Lanthanide Ionic Radii, and Solution Conditions on the Composition of

Lanthanide(III) \a1-P2W17O6110-Polyoxometalates

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3569
_journal_page_last               3578
_journal_paper_doi               10.1021/ic050103o
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'Cl3 Eu H82 K5 O155.5 P4 W34'
_chemical_formula_weight         9399.25
_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                88.82(3)
_cell_angle_beta                 82.32(3)
_cell_angle_gamma                69.61(3)
_cell_formula_units_Z            2
_cell_length_a                   16.432(3)
_cell_length_b                   21.204(4)
_cell_length_c                   25.860(5)
_cell_measurement_temperature    100(2)
_cell_volume                     8367(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1603
_diffrn_reflns_av_sigmaI/netI    0.1544
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            117898
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    23.947
_exptl_absorpt_correction_T_max  0.5859
_exptl_absorpt_correction_T_min  0.0524
_exptl_absorpt_process_details
'Numerical absorption correction from indexed crystal faces'
_exptl_crystal_density_diffrn    3.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8222
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         25.827
_refine_diff_density_min         -17.214
_refine_diff_density_rms         0.871
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1047
_refine_ls_number_reflns         38252
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1786
_refine_ls_R_factor_gt           0.1125
_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^)+(0.1109P)^2^+2265.5039P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2761
_refine_ls_wR_factor_ref         0.3158
_reflns_number_gt                23456
_reflns_number_total             38252
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050103osi20050113_051617.cif
_cod_data_source_block           Europium_a1P2W17O61_1to2
_cod_original_formula_sum        'H82 Cl3 Eu K5 O155.50 P4 W34'
_cod_database_code               1100735