Structural insights into the thermal decomposition sequence of barium tetrahydrogenorthotellurate(VI), Ba[H4TeO6]
Matthias Weila; Berthold Stogera; Christian Gierl-Mayerb; Eugen Libowitzkyc; Journal of Solid State Chemistry 241 (2016) 187–197; doi:10.1016/j.jssc.2016.06.010

data_1543544
_publ_section_title
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 Structural insights into the thermal decomposition sequence of barium
 tetrahydrogenorthotellurate(VI), Ba[H4TeO6]
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_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              187
_journal_page_last               197
_journal_paper_doi               10.1016/j.jssc.2016.06.010
_journal_volume                  241
_journal_year                    2016
_chemical_formula_sum            'Ba H2 O5 Te'
_chemical_formula_weight         346.96
_space_group_crystal_system      orthorhombic
_space_group_IT_number           68
_space_group_name_H-M_alt        'C c c a'
_symmetry_space_group_name_Hall  '-C 2a 2ac'
_symmetry_space_group_name_H-M   'C c c a :2'
_atom_sites_solution_hydrogens   .
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.5214(9)
_cell_length_b                   10.5369(9)
_cell_length_c                   7.4348(6)
_cell_measurement_reflns_used    8135
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40.373
_cell_measurement_theta_min      3.868
_cell_volume                     824.24(12)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    ATOMS
_computing_publication_material  SHELX-L97
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX2 CCD'
_diffrn_measurement_method       '\w- and \f-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            41908
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         41.180
_diffrn_reflns_theta_min         2.736
_exptl_absorpt_coefficient_mu    16.474
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.592
_exptl_crystal_description       lath
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         5.437
_refine_diff_density_min         -6.803
_refine_diff_density_rms         0.614
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_reflns         1377
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+71.5700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0879
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                858
_reflns_number_total             1377
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            BaH2TeO5.cif
_cod_data_source_block           BaH2TeO5
_cod_depositor_comments
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The following automatic conversions were performed:

'_journal_paper_doi' value 'doi:10.1016/j.jssc.2016.06.010' was
changed to '10.1016/j.jssc.2016.06.010'.

Automatic conversion script
Id: cif_fix_values 6433 2018-09-21 13:16:33Z andrius 
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_cod_database_code               1543544