Crystal structure of Zn~2~(HTeO~3~)(AsO~4~)
Eder, Felix; Weil, Matthias; Acta Crystallographica Section E 77 (2021) 555–558; doi:10.1107/S2056989021004333

data_2243818
_publ_section_title
;
 Crystal structure of Zn~2~(HTeO~3~)(AsO~4~)
;
_journal_coeditor_code           PK2657
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              555
_journal_page_last               558
_journal_paper_doi               10.1107/S2056989021004333
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'Zn2 (H Te O3) (As O4)'
_chemical_formula_sum            'As H O7 Te Zn2'
_chemical_formula_weight         446.27
_chemical_name_systematic
;
Dizinc(II) hydroxidodioxidotellurate(IV) oxidoarsenate(V)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_Hall           'C -2y'
_space_group_name_H-M_alt        'C 1 m 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 101.196(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.9040(12)
_cell_length_b                   7.7212(13)
_cell_length_c                   5.7260(10)
_cell_measurement_reflns_used    5391
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40.5805
_cell_measurement_theta_min      3.627
_cell_volume                     299.43(9)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
ATOMS for Windows (Dowty, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(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- and \f-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8261
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.592
_diffrn_reflns_theta_min         3.627
_exptl_absorpt_coefficient_mu    18.254
_exptl_absorpt_correction_T_max  0.7479
_exptl_absorpt_correction_T_min  0.5378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.950
_exptl_crystal_description       block
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.791
_refine_diff_density_min         -1.165
_refine_ls_abs_structure_details
;
 Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.032(12)
_refine_ls_extinction_coef       0.0043(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         1986
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0192
_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0396
_refine_ls_wR_factor_ref         0.0399
_reflns_number_gt                1918
_reflns_number_total             1986
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk2657sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C m'
_cod_database_code               2243818
_shelx_hkl_checksum              89694
_shelx_res_checksum              19683
_cod_database_fobs_code 2243818