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_7063585
_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         'La12 O184 V46 [+ solvent]'
_chemical_formula_sum            'H96 La12 O232 V46'
_chemical_formula_weight         7818.92
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-03-20 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.7636(6)
_cell_length_b                   24.2176(8)
_cell_length_c                   23.0563(8)
_cell_measurement_reflns_used    9055
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.3466
_cell_measurement_theta_min      2.1885
_cell_volume                     10477.0(6)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0825
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            125770
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_min         2.073
_exptl_absorpt_coefficient_mu    4.459
_exptl_absorpt_correction_T_max  0.47
_exptl_absorpt_correction_T_min  0.33
_exptl_absorpt_correction_type   multi-scan
_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            orange
_exptl_crystal_density_diffrn    2.479
_exptl_crystal_description       needle
_exptl_crystal_F_000             7388
_exptl_crystal_size_max          0.361
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.090
_refine_diff_density_max         3.644
_refine_diff_density_min         -1.649
_refine_diff_density_rms         0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         12307
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0691
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+284.8484P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1632
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9674
_reflns_number_total             12307
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj03690e3.cif
_cod_data_source_block           jaso040_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' 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 7063583--7063585.cif.
;
_cod_database_code               7063585
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.296
_shelx_estimated_absorpt_t_max   0.690
_shelx_res_checksum              44514
_shelx_fab_checksum              36849