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_1100736
_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            'K14 La O158 P4 W34'
_chemical_formula_weight         9589.09
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.53(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   41.339(8)
_cell_length_b                   15.636(3)
_cell_length_c                   24.988(5)
_cell_measurement_temperature    293(2)
_cell_volume                     15635(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0557
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            34400
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    25.692
_exptl_crystal_density_diffrn    4.074
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             16652
_refine_diff_density_max         10.493
_refine_diff_density_min         -7.549
_refine_diff_density_rms         0.997
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         17934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1162
_refine_ls_R_factor_gt           0.0744
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1104P)^2^+2917.2334P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1953
_refine_ls_wR_factor_ref         0.2360
_reflns_number_gt                12594
_reflns_number_total             17934
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050103osi20050113_051630.cif
_cod_data_source_block           Lanthanum_a1P2W17O61_1to2
_cod_original_cell_volume        15635(5)
_cod_database_code               1100736