Redetermination of the crystal structure of BaTeO3(H2O), including the localization of the hydrogen atoms
Weil, Matthias; IUCrData 4 (2019) x190770–; doi:10.1107/S2414314619007703

data_1551194
_publ_section_title
;
 Redetermination of the crystal structure of BaTeO3(H2O), including the
 localization of the hydrogen atoms
;
_journal_coeditor_code           HB4298
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x190770
_journal_paper_doi               10.1107/S2414314619007703
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          'Ba Te O3 (H2 O)'
_chemical_formula_sum            'Ba H2 O4 Te'
_chemical_formula_weight         330.96
_chemical_name_systematic
;
Barium oxidotellurate(IV) monohydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 105.8800(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6061(2)
_cell_length_b                   7.58200(10)
_cell_length_c                   7.7252(2)
_cell_measurement_reflns_used    8647
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      39.919
_cell_measurement_theta_min      2.741
_cell_volume                     484.843(18)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
ATOMS (Dowty, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015)
;
_computing_structure_solution    'coordinates from previous model'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w- and \f-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            24774
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         39.996
_diffrn_reflns_theta_min         2.741
_exptl_absorpt_coefficient_mu    13.977
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.534
_exptl_crystal_description       plate
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.361
_refine_diff_density_min         -1.029
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         3003
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0199
_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^)+(0.0130P)^2^+0.3124P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0388
_refine_ls_wR_factor_ref         0.0415
_reflns_number_gt                2535
_reflns_number_total             3003
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4298sup1.cif
_cod_data_source_block           I
_cod_database_code               1551194
_cod_database_fobs_code          1551194
_shelx_estimated_absorpt_t_min   0.188
_shelx_estimated_absorpt_t_max   0.873
_shelx_hkl_checksum              97271
_shelx_res_checksum              19607