Hg<sub>3</sub>(Te<sub>3</sub>O<sub>8</sub>)(SO<sub>4</sub>): a new sulfate tellurite with a novel structure and large birefringence explored from d<sup>10</sup> metal compounds.
Li, Peng-Fei; Hu, Chun-Li; Gong, Ya-Ping; Kong, Fang; Mao, Jiang-Gao; Chemical communications (Cambridge, England) 57 (2021) 7039–7042; doi:10.1039/d1cc02494a

data_7128503
_publ_section_title
;
 Hg<sub>3</sub>(Te<sub>3</sub>O<sub>8</sub>)(SO<sub>4</sub>): a new
 sulfate tellurite with a novel structure and large birefringence explored
 from d<sup>10</sup> metal compounds.
;
_journal_issue                   57
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7039
_journal_page_last               7042
_journal_paper_doi               10.1039/d1cc02494a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'H2 In2 O11 S Te2'
_chemical_formula_weight         694.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2021-05-11 deposited with the CCDC.	2021-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.394(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.6356(14)
_cell_length_b                   6.7576(4)
_cell_length_c                   16.4550(12)
_cell_measurement_reflns_used    291(1)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5020
_cell_measurement_theta_min      4.5560
_cell_volume                     1871.3(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7451
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    11.316
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70722
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    4.933
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.936
_refine_diff_density_min         -1.278
_refine_diff_density_rms         0.259
_refine_ls_extinction_coef       0.00103(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2226
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0304P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0598
_reflns_number_gt                2022
_reflns_number_total             2226
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1cc02494a2.cif
_cod_data_source_block           In2(SO4)(TeO3)(OH)2(H2O)
_cod_depositor_comments
'Adding full bibliography for 7128501--7128504.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7128503