Pentafluoro-oxotellurate(VI) Anions of Mercury(II); Syntheses and Structures of [Hg(OTeF5)4](2-), [Hg(OTeF5)5](3-), [Hg2(OTeF5)6](2-), [Hg(OTeF5)4](2-)·Hg(OTeF5)2, and [Hg2(OTeF5)7](3-)·Hg(OTeF5)2.
DeBackere, John R.; Mercier, Hélène P A; Schrobilgen, Gary J.; Inorganic chemistry 54 (2015) 1606–1626; doi:10.1021/ic502602p

data_4342140
_publ_section_title
;
 Pentafluoro-oxotellurate(VI) Anions of Mercury(II); Syntheses and
 Structures of [Hg(OTeF5)4](2-), [Hg(OTeF5)5](3-), [Hg2(OTeF5)6](2-),
 [Hg(OTeF5)4](2-)&#x00B7;Hg(OTeF5)2, and
 [Hg2(OTeF5)7](3-)&#x00B7;Hg(OTeF5)2.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1606
_journal_page_last               1626
_journal_paper_doi               10.1021/ic502602p
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'Cl4 Cs3 F49 Hg3 O17 S4 Te9'
_chemical_formula_weight         3621.94
_chemical_name_common
'Cs3, Hg2 (O Te F5)7,Hg (O Te F5)2, (S O2 Cl F)4'
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 107.7290(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.5000(4)
_cell_length_b                   13.8017(3)
_cell_length_c                   22.1592(4)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.00
_cell_volume                     5971.9(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'SHELXL-2013 (sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            435137
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.000
_diffrn_reflns_theta_min         1.043
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    14.327
_exptl_absorpt_correction_T_max  0.7476
_exptl_absorpt_correction_T_min  0.3171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 v2.0-2 (Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.028
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             6328
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         11.028
_refine_diff_density_min         -4.916
_refine_diff_density_rms         0.441
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.934
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     798
_refine_ls_number_reflns         28272
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.934
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0108P)^2^+66.7167P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1134
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25087
_reflns_number_total             28272
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic502602p_si_002.cif
_cod_data_source_block           Cs3[Hg2(OTeF5)7].Hg(OTeF5)2.4SO2ClF
_cod_depositor_comments
'Adding full bibliography for 4342136--4342141.cif.'
_cod_original_cell_volume        5971.8(2)
_cod_database_code               4342140
_shelxl_version_number           2013-4
_shelx_res_checksum              16962
_shelx_hkl_checksum              15718