An aqueous route to [Ta6O19]8- and solid-state studies of isostructural niobium and tantalum oxide complexes.
Anderson, Travis M.; Rodriguez, Mark A.; Bonhomme, François; Bixler, Joel N.; Alam, Todd M.; Nyman, May; Dalton transactions (Cambridge, England : 2003)  (2007) 4517–4522; doi:10.1039/b707636c

data_7005980
_publ_section_title
;
 An aqueous route to [Ta6O19]8- and solid-state studies of
 isostructural niobium and tantalum oxide complexes.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4517
_journal_page_last               4522
_journal_paper_doi               10.1039/b707636c
_journal_year                    2007
_chemical_formula_moiety         'O19 Ta6, 8(Na), 15(H2O)'
_chemical_formula_sum            'H30 Na8 O34 Ta6'
_chemical_formula_weight         1843.86
_chemical_name_common            'octasodium hexatantalate'
_chemical_name_systematic
;
?
;
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      58
_symmetry_space_group_name_Hall  '-P 2n 2'
_symmetry_space_group_name_H-M   'P m n n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.0215(16)
_cell_length_b                   12.007(2)
_cell_length_c                   12.761(2)
_cell_measurement_temperature    173(2)
_cell_volume                     1535.5(4)
_computing_cell_refinement       'SMART 5.054 (Bruker, 1998)'
_computing_data_collection       'SMART 5.054 (Bruker, 1998)'
_computing_data_reduction        'SAINT+ 6.22 (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL 6.10 (Bruker, 2000)'
_computing_publication_material  'SHELXTL 6.10 (Bruker, 2000)'
_computing_structure_refinement  'XSHELL 4.02 (Bruker, 2000)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker AXS Smart-CCD'
_diffrn_measurement_method       'omega and phi 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  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0137
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12014
_diffrn_reflns_theta_full        28.02
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    21.524
_exptl_absorpt_correction_T_max  0.4125
_exptl_absorpt_correction_T_min  0.0597
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.988
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.143
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         1886
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0189
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0336P)^2^+8.2753P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0499
_refine_ls_wR_factor_ref         0.0503
_reflns_number_gt                1825
_reflns_number_total             1886
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b707636c.txt
_cod_data_source_block           na8ta6
_cod_depositor_comments
;

2023-11-21
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'H60 Na16 O68 Ta12'
_cod_original_formula_weight         3687.72
_cod_original_formula_moiety         '2 (O19 Ta6), 16(Na), 30(H2O)'
_cod_original_formula_units_Z            1
_cod_database_code               7005980