Ba4Ta2O9 Oxide Prepared from an Oxalate-Based Molecular Precursor-Characterization and Properties
Lidija Androš; Marijana Jurić; Jasminka Popović; Ana Šantić; Predrag Lazić; Metka Benčina; Matjaz Valant; Nevenka Brničević; Pavica Planinić; Inorganic Chemistry 52 (2013) 14299–14308; doi:10.1021/ic402276e

data_4337022
_publ_section_title
;
 Ba4Ta2O9 Oxide Prepared from an Oxalate-Based Molecular
 Precursor-Characterization and Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              14299
_journal_page_last               14308
_journal_paper_doi               10.1021/ic402276e
_journal_volume                  52
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C8 H13 Ba2 O23 Ta1'
_chemical_formula_sum            'C8 H13 Ba2 O23 Ta'
_chemical_formula_weight         932.81
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-02-25T10:40:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.5494(3)
_cell_length_b                   11.6163(2)
_cell_length_c                   10.5414(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     2026.51(6)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.919
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10431
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         32.5
_diffrn_reflns_theta_min         4.19
_exptl_absorpt_coefficient_mu    9.346
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.2802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
        (compiled Jan  5 2010,16:28:46)
        empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.057
_exptl_crystal_description       stick
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.56
_refine_diff_density_max         1.295
_refine_diff_density_min         -1.562
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.294
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3517
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.292
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0115P)^2^+15.3030P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.066
_reflns_number_gt                3299
_reflns_number_total             3517
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402276e_si_002.cif
_cod_data_source_block           Ba-Ta-ox
_cod_database_code               4337022