Coordination capacity of Keggin anions as polytopic ligands: case study of [VNb<sub>12</sub>O<sub>40</sub>]<sup>15</sup>.
Mukhacheva, Anna A.; Volcheck, Victoria V.; Sheven, Dmitry G.; Yanshole, Vadim V.; Kompankov, Nikolay B.; Haouas, Mohamed; Abramov, Pavel A.; Sokolov, Maxim N.; Dalton transactions (Cambridge, England : 2003) 50 (2021) 7078–7084; doi:10.1039/d1dt00765c

data_7707188
_publ_section_title
;
 Coordination capacity of Keggin anions as polytopic ligands: case study
 of [VNb<sub>12</sub>O<sub>40</sub>]<sup>15</sup>.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7078
_journal_page_last               7084
_journal_paper_doi               10.1039/d1dt00765c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C24 H24 Na6.4 Nb12 O81.75 Ru4 V'
_chemical_formula_weight         3337.71
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-04-17 deposited with the CCDC.	2021-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                114.402(2)
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_cell_angle_gamma                101.388(2)
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_cell_measurement_temperature    130(2)
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_computing_molecular_graphics    'ShelXle (H\"ubschle, 2011)'
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_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.1290
_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            76547
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_source                   'sealed X-ray tube'
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.362
_exptl_crystal_description       block
_exptl_crystal_F_000             6334
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.723
_refine_diff_density_min         -1.137
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         35563
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.995
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_refine_ls_R_factor_gt           0.0530
_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^)+(0.0227P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1134
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23402
_reflns_number_total             35563
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            d1dt00765c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7707188--7707189.cif.'
_cod_original_cell_volume        9385.2(4)
_cod_original_formula_sum        'C24 H24 Na6.40 Nb12 O81.75 Ru4 V'
_cod_database_code               7707188
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.686
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_shelx_res_checksum              85455
_shelx_hkl_checksum              97889