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_1558535
_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            'C14 H275 N7 Na4 Nd6 O310 Se6 W58'
_chemical_formula_weight         17597.87
_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   geom
_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                90.355(2)
_cell_angle_beta                 99.225(2)
_cell_angle_gamma                94.2750(10)
_cell_formula_units_Z            2
_cell_length_a                   19.6262(15)
_cell_length_b                   28.530(2)
_cell_length_c                   30.005(2)
_cell_measurement_reflns_used    57841
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.0
_cell_volume                     16535(2)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.1029
_diffrn_reflns_av_sigmaI/netI    0.2471
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            84730
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    21.781
_exptl_absorpt_correction_T_max  0.0819
_exptl_absorpt_correction_T_min  0.0340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    3.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             15576
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.23
_refine_diff_density_max         5.866
_refine_diff_density_min         -6.565
_refine_diff_density_rms         0.782
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2643
_refine_ls_number_reflns         57841
_refine_ls_number_restraints     595
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.2362
_refine_ls_R_factor_gt           0.1193
_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^)+(0.1240P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2551
_refine_ls_wR_factor_ref         0.2926
_reflns_number_gt                26920
_reflns_number_total             57841
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0nr04051g2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1558534--1558535.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1558535