A La-containing poly(polyoxometalate) simultaneously comprising tungstoantimonate and tungstobismuthate segments: synthesis, structure and catalysis
Lian, Chen; Chen, Ya-Meng; Fan, Yan-Meng; Xu, Zhuang; Li, Hai-Lou; New Journal of Chemistry 49 (2025) 17470–17475; doi:10.1039/D5NJ03326H

data_7063993
_publ_section_title
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 A La-containing poly(polyoxometalate) simultaneously comprising
 tungstoantimonate and tungstobismuthate segments: synthesis, structure
 and catalysis
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_journal_issue                   40
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17470
_journal_page_last               17475
_journal_paper_doi               10.1039/D5NJ03326H
_journal_volume                  49
_journal_year                    2025
_chemical_formula_sum            'C18 H198 Bi14 La6 N8 Na12 O356 Sb6 W76'
_chemical_formula_weight         24962.01
_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   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
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2024-09-25 deposited with the CCDC.	2025-09-08 downloaded from the CCDC.
;
_cell_angle_alpha                82.9900(10)
_cell_angle_beta                 88.8630(10)
_cell_angle_gamma                76.8490(10)
_cell_formula_units_Z            1
_cell_length_a                   19.7024(7)
_cell_length_b                   20.9515(6)
_cell_length_c                   30.4086(11)
_cell_measurement_reflns_used    413536
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.05
_cell_volume                     12131.5(7)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0742
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            413536
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    23.924
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.1909
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10776
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         4.879
_refine_diff_density_min         -1.925
_refine_diff_density_rms         0.362
_refine_ls_extinction_coef       0.000113(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2078
_refine_ls_number_reflns         42547
_refine_ls_number_restraints     117
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0456
_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^)+(0.0747P)^2^+216.4800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1278
_reflns_number_gt                37038
_reflns_number_total             42547
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5nj03326h2.cif
_cod_data_source_block           q
_cod_depositor_comments
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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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7063993.cif.
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7063993