Two unusual nanosized Nd<sup>3+</sup>-substituted selenotungstate aggregates simultaneously comprising lacunary Keggin and Dawson polyoxotungstate segments.
Li, Hailou; Lian, Chen; Chen, Lijuan; Zhao, Junwei; Yang, Guo-Yu; Nanoscale 12 (2020) 16091–16101; doi:10.1039/d0nr04051g

data_1558534
_publ_section_title
;
 Two unusual nanosized Nd<sup>3+</sup>-substituted selenotungstate
 aggregates simultaneously comprising lacunary Keggin and Dawson
 polyoxotungstate segments.
;
_journal_issue                   30
_journal_name_full               Nanoscale
_journal_page_first              16091
_journal_page_last               16101
_journal_paper_doi               10.1039/d0nr04051g
_journal_volume                  12
_journal_year                    2020
_chemical_formula_sum            'H76 K8 N Na9 Nd2 O165 Se4 W35'
_chemical_formula_weight         10289.40
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   notdeter
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-05-26 deposited with the CCDC.	2020-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                71.751(2)
_cell_angle_beta                 67.1190(10)
_cell_angle_gamma                68.721(2)
_cell_formula_units_Z            2
_cell_length_a                   18.6658(16)
_cell_length_b                   21.9717(19)
_cell_length_c                   22.0792(19)
_cell_measurement_reflns_used    45998
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.80
_cell_volume                     7616.1(11)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker Apex II'
_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  0.0616
_diffrn_reflns_av_sigmaI/netI    0.1247
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            37242
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    28.301
_exptl_absorpt_correction_T_max  0.0929
_exptl_absorpt_correction_T_min  0.0296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    4.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             9000
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_refine_diff_density_max         4.982
_refine_diff_density_min         -6.163
_refine_diff_density_rms         0.808
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1744
_refine_ls_number_reflns         25865
_refine_ls_number_restraints     366
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0757
_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^)+(0.0963P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1845
_refine_ls_wR_factor_ref         0.2006
_reflns_number_gt                17475
_reflns_number_total             25865
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0nr04051g2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1558534--1558535.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1558534