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_7128504
_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            'Hg3 O12 S Te3'
_chemical_formula_weight         1208.64
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   none
_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                67.178(9)
_cell_angle_beta                 72.622(9)
_cell_angle_gamma                73.471(8)
_cell_formula_units_Z            2
_cell_length_a                   6.4986(6)
_cell_length_b                   9.7848(9)
_cell_length_c                   10.7128(10)
_cell_measurement_reflns_used    2069
_cell_measurement_temperature    290.62(10)
_cell_measurement_theta_max      29.7960
_cell_measurement_theta_min      2.5180
_cell_volume                     588.10(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290.62(10)
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.8598
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4954
_diffrn_reflns_theta_full        27.0443
_diffrn_reflns_theta_max         30.0360
_diffrn_reflns_theta_min         2.1110
_exptl_absorpt_coefficient_mu    46.592
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51793
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    6.825
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.703
_refine_diff_density_min         -3.315
_refine_diff_density_rms         0.580
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2949
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0370P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0958
_reflns_number_gt                2501
_reflns_number_total             2949
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1cc02494a2.cif
_cod_data_source_block           Hg3(Te3O8)(SO4)
_cod_depositor_comments
'Adding full bibliography for 7128501--7128504.cif.'
_cod_original_cell_volume        588.10(9)
_cod_database_code               7128504