Niobium uptake by a [P8W48O184]40− macrocyclic polyanion
Shmakova, Alexandra A.; Volchek, Victoria V.; Yanshole, Vadim; Kompankov, Nikolay B.; Martin, Nicolas P.; Nyman, May; Abramov, Pavel A.; Sokolov, Maxim N.; New Journal of Chemistry 43 (2019) 9943–; doi:10.1039/C9NJ01907C

data_7058430
_publ_section_title
;
 Niobium uptake by a [P8W48O184]40&#x2212; macrocyclic polyanion
;
_journal_issue                   25
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9943
_journal_paper_doi               10.1039/C9NJ01907C
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'H0 Nb3.68 O238 P8 W48'
_chemical_formula_weight         13222.47
_space_group_crystal_system      tetragonal
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_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_primary     direct
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_audit_update_record
;
2018-08-17 deposited with the CCDC.    2019-05-29 downloaded from the CCDC.
;
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_cell_angle_gamma                90
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_computing_molecular_graphics    'ShelXle (H\"ubschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD plate'
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_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_measurement_method       '\w scans'
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_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0359
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_diffrn_reflns_limit_k_max       29
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_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_point_group_measured_fraction_full 0.995
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_diffrn_source                   'sealed X-ray tube'
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_exptl_absorpt_correction_type   multi-scan
_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            colorless
_exptl_crystal_density_diffrn    3.030
_exptl_crystal_description       block
_exptl_crystal_F_000             11454
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
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_refine_diff_density_max         1.463
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6795
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_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0458P)^2^+505.5680P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1164
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4745
_reflns_number_total             6795
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c9nj01907c2.cif
_cod_data_source_block           1_a
_cod_depositor_comments          'Adding full bibliography for 7058430.cif.'
_cod_original_cell_volume        14493.3(7)
_cod_database_code               7058430
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.206
_shelx_estimated_absorpt_t_max   0.446
_shelx_res_checksum              36784