Redetermination of the γ-form of tellurium dioxide
Weil, Matthias; IUCrData 2 (2017) x171757–; doi:10.1107/S2414314617017576

data_1548796
_publ_section_title
;
 Redetermination of the \g-form of tellurium dioxide
;
_journal_coeditor_code           HB4189
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x171757
_journal_paper_doi               10.1107/S2414314617017576
_journal_volume                  2
_journal_year                    2017
_chemical_formula_moiety         'O2 Te'
_chemical_formula_sum            'O2 Te'
_chemical_formula_weight         159.60
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_primary     isomor
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.8809(2)
_cell_length_b                   8.5668(4)
_cell_length_c                   4.3433(2)
_cell_measurement_reflns_used    2511
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.204
_cell_measurement_theta_min      4.759
_cell_volume                     181.609(14)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX2 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
ATOMS (Dowty, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution    'coordinates from previous refinement'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7370
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.882
_diffrn_reflns_theta_min         4.759
_exptl_absorpt_coefficient_mu    15.913
_exptl_absorpt_correction_T_max  0.7473
_exptl_absorpt_correction_T_min  0.5521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.837
_exptl_crystal_description       needle
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.807
_refine_diff_density_min         -1.281
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 296 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   -0.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         893
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0252
_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^)+(0.0140P)^2^+0.0171P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0358
_refine_ls_wR_factor_ref         0.0369
_reflns_number_gt                816
_reflns_number_total             893
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4189sup1.cif
_cod_data_source_block           I
_cod_database_code               1548796
_cod_database_fobs_code          1548796
_shelx_estimated_absorpt_t_min   0.162
_shelx_estimated_absorpt_t_max   0.857
_shelx_hkl_checksum              46949
_shelx_res_checksum              99805