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_1543547
_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 O4 Te'
_chemical_formula_weight         328.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   .
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 92.715(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.9083(13)
_cell_length_b                   5.0195(13)
_cell_length_c                   13.538(4)
_cell_measurement_reflns_used    568
_cell_measurement_temperature    295
_cell_measurement_theta_max      22.801
_cell_measurement_theta_min      3.013
_cell_volume                     401.04(18)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_molecular_graphics    'ATOMS (Dowty, 2006)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0944
_diffrn_reflns_av_unetI/netI     0.0855
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3421
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.427
_diffrn_reflns_theta_min         3.013
_exptl_absorpt_coefficient_mu    16.896
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>TWINABS</i>; Bruker, 2013)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.448
_exptl_crystal_description       'plate-like fragment'
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.008
_refine_diff_density_max         3.450
_refine_diff_density_min         -3.430
_refine_diff_density_rms         0.685
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         724
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_gt           0.0878
_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^)+(0.0056P)^2^+124.4656P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1825
_refine_ls_wR_factor_ref         0.1961
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                556
_reflns_number_total             724
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            BaTeO4.cif
_cod_data_source_block           BaTeO4
_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_original_cell_volume        401.04(17)
_cod_database_code               1543547