Noble-Gas Difluoride Complexes of Mercury(II): The Syntheses and Structures of Hg(OTeF5)2·1.5NgF2 (Ng = Xe, Kr) and Hg(OTeF5)2.
Debackere, John R.; Mercier, Hélène P A; Schrobilgen, Gary J.; Journal of the American Chemical Society 136 (2014) 3888–3903; doi:10.1021/ja412193z

data_4121414
_publ_section_title
;
 Noble-Gas Difluoride Complexes of Mercury(II): The Syntheses and
 Structures of Hg(OTeF5)2&#x00B7;1.5NgF2 (Ng = Xe, Kr) and Hg(OTeF5)2.
;
_journal_issue                   10
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3888
_journal_page_last               3903
_journal_paper_doi               10.1021/ja412193z
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'F13 Hg Kr1.5 O2 Te2'
_chemical_formula_weight         860.49
_chemical_name_common            'Hg (O Te F5)2, (Kr F2)1.5'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.783(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7981(4)
_cell_length_b                   17.4159(9)
_cell_length_c                   9.2247(4)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71
_cell_volume                     1293.44(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0733
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            53615
_diffrn_reflns_theta_full        35.50
_diffrn_reflns_theta_max         35.50
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    21.572
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_correction_T_min  0.361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 v2.0-2 (Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.096
_refine_diff_density_min         -3.371
_refine_diff_density_rms         0.304
_refine_ls_extinction_coef       0.00176(13)
_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   1.185
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         5906
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0331P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0716
_reflns_number_gt                5263
_reflns_number_total             5906
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja412193z_si_002.cif
_cod_data_source_block           Hg(OTeF5)2_1.5KrF2
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'F13 Hg Kr1.50 O2 Te2'
_cod_database_code               4121414