"All-four-in-one": a novel mercury tellurite-nitrate Hg<sub>3</sub>(TeO<sub>3</sub>)(Te<sub>3</sub>O<sub>7</sub>)(NO<sub>3</sub>)<sub>2</sub> exhibiting exceptional optical anisotropy.
Tang, Ru-Ling; Lv, Yi-Lei; Ma, Liang; Miao, Bing-Wei; Liu, Wenlong; Guo, Sheng-Ping; Chemical science 16 (2025) 4749–4754; doi:10.1039/d4sc08166h

data_1573843
_publ_section_title
;
 "All-four-in-one": a novel mercury tellurite-nitrate
 Hg<sub>3</sub>(TeO<sub>3</sub>)(Te<sub>3</sub>O<sub>7</sub>)(NO<sub>3</sub>)<sub>2</sub>
 exhibiting exceptional optical anisotropy.
;
_journal_issue                   11
_journal_name_full               'Chemical science'
_journal_page_first              4749
_journal_page_last               4754
_journal_paper_doi               10.1039/d4sc08166h
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'Hg3 N2 O16 Te4'
_chemical_formula_sum            'Hg3 N2 O16 Te4'
_chemical_formula_weight         1396.19
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-10-19
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_audit_update_record
;
2024-11-05 deposited with the CCDC.	2025-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2209(7)
_cell_length_b                   8.3046(6)
_cell_length_c                   19.3943(15)
_cell_measurement_reflns_used    6055
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.37
_cell_measurement_theta_min      2.44
_cell_volume                     1485.14(19)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16669
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.668
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    38.730
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4336
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1542 before and 0.0619 after correction.
The Ratio of minimum to maximum transmission is 0.5815.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    6.244
_exptl_crystal_description       block
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.446
_refine_diff_density_min         -1.749
_refine_diff_density_rms         0.297
_refine_ls_extinction_coef       0.000084(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         1410
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0079P)^2^+51.7318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0586
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1225
_reflns_number_total             1410
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc08166h2.cif
_cod_data_source_block           a
_cod_depositor_comments          'Adding full bibliography for 1573843.cif.'
_cod_database_code               1573843
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.128
_shelx_estimated_absorpt_t_min   0.113
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(O5) \\sim Ueq, Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
2. Others
 Sof(Te3A)=0.5*(1-FVAR(2))
 Sof(Te3)=0.5*FVAR(2)
;
_shelx_res_checksum              30918
_olex2_submission_special_instructions 'No special instructions were received'