Breaking boundaries: novel tridecavanadate polyoxometalates with a unique six-fold tetradentate coordination capacity for lanthanum(iii) and a two-fold bidentate decavanadate ligand in a single compound
Somasundaram, Janaki Devi; Kabzan, Henrich; Gyepes, Róbert; Krivosudský, Lukáš; New Journal of Chemistry 49 (2025) 2096–2105; doi:10.1039/D4NJ03690E

data_7063583
_publ_section_title
;
 Breaking boundaries: novel tridecavanadate polyoxometalates with a unique
 six-fold tetradentate coordination capacity for lanthanum(iii) and a
 two-fold bidentate decavanadate ligand in a single compound
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2096
_journal_page_last               2105
_journal_paper_doi               10.1039/D4NJ03690E
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'H52 La6 O92 V23, 24[H2O]'
_chemical_formula_sum            'H100 La6 O116 V23'
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
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_audit_update_record
;
2024-10-03 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;
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_diffrn_measurement_device       '\k-geometry diffractometer'
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_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
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_exptl_absorpt_coefficient_mu    4.564
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.21
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            'translucent yellow'
_exptl_crystal_density_diffrn    2.570
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_exptl_crystal_size_min          0.080
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_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0317P)^2^+35.9953P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0849
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8407
_reflns_number_total             10062
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj03690e3.cif
_cod_data_source_block           heka_0015_sq
_cod_depositor_comments
'Adding full bibliography for 7063583--7063585.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7063583
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.188
_shelx_estimated_absorpt_t_max   0.712
_shelx_res_checksum              64141
_shelx_fab_checksum              2033