Mg(H~2~O)~2~[TeO~2~(OH)~4~]: a polytypic structure with a two-mode disordered stacking arrangement
Stöger, Berthold; Krüger, Hannes; Weil, Matthias; Acta Crystallographica Section B 77 (2021) –; doi:10.1107/S2052520621006223

data_2108844
_publ_section_title
;
 Mg(H~2~O)~2~[TeO~2~(OH)~4~]: a polytypic structure with a two-mode
 disordered stacking arrangement
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520621006223
_journal_volume                  77
_journal_year                    2021
_chemical_formula_sum            'H8 Mg O8 Te'
_chemical_formula_weight         288
_space_group_IT_number           122
_space_group_name_Hall           'I -4 2bw'
_space_group_name_H-M_alt        'I -4 2 d'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      122
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_audit_creation_method           'Jana2006 Version : 18/11/2019'
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_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.3282(1)
_cell_length_b                   5.3282
_cell_length_c                   20.6725(4)
_cell_measurement_reflns_used    5981
_cell_measurement_temperature    293
_cell_measurement_theta_max      39.08
_cell_measurement_theta_min      3.95
_cell_volume                     586.886(16)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2016)'
_computing_data_collection       'Apex 3 (Bruker, 2016)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2016)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_structure_refinement  'Jana 2006 (Pet\<r\'i\<cek et al., 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.92
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       '\w- and \f-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
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_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            7371
_diffrn_reflns_theta_full        36.62
_diffrn_reflns_theta_max         39.13
_diffrn_reflns_theta_min         3.95
_exptl_absorpt_coefficient_mu    5.173
_exptl_absorpt_correction_T_max  0.46
_exptl_absorpt_correction_T_min  0.32
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.259
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.70
_refine_ls_abs_structure_details
'  314 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.51(9)
_refine_ls_extinction_coef       750(140)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.17
_refine_ls_goodness_of_fit_ref   1.17
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    17
_refine_ls_number_parameters     28
_refine_ls_number_reflns         786
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.0166
_refine_ls_shift/su_max          0.0335
_refine_ls_shift/su_mean         0.0077
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0537
_refine_ls_wR_factor_ref         0.0581
_reflns_number_gt                676
_reflns_number_total             786
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ra5097sup1.cif
_cod_data_source_block           mdo4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        586.886(11)
_cod_original_sg_symbol_Hall     'I -4;2bw'
_cod_original_formula_sum        'Mg Te O8 H8'
_cod_database_code               2108844
_cod_database_fobs_code 2108844