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_4342137
_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            'C12 H36 F25 Hg N3 O5 Te5'
_chemical_formula_weight         1616.03
_chemical_name_common            'Hg (O Te F5)5,(N CH3)4,(N CH3)4,(N CH3)4'
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90.172(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2076(19)
_cell_length_b                   14.4552(11)
_cell_length_c                   16.2482(12)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.86
_cell_volume                     3806.7(6)
_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 1.002
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 1.002
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27615
_diffrn_reflns_point_group_measured_fraction_full 1.002
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         33.930
_diffrn_reflns_theta_min         1.888
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    7.951
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.5464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 v2.0-2 (Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.820
_exptl_crystal_description       plate
_exptl_crystal_F_000             2936
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.087
_refine_diff_density_min         -1.123
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details
;
 Refined as a double twin (pseudomerohedral & inversion. See experimental section).
;
_refine_ls_abs_structure_Flack   0.053(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         8687
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0196
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0240P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0421
_refine_ls_wR_factor_ref         0.0424
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    1.002
_reflns_Friedel_fraction_max     0.956
_reflns_number_gt                8552
_reflns_number_total             8687
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic502602p_si_002.cif
_cod_data_source_block           '[N(CH3)4]3[Hg(OTeF5)5]'
_cod_depositor_comments
'Adding full bibliography for 4342136--4342141.cif.'
_cod_database_code               4342137
_shelxl_version_number           2013-4
_shelx_res_checksum              65714
_shelx_hkl_checksum              60671