#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/14/4121413.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4121413
loop_
_publ_author_name
'Debackere, John R.'
'Mercier, Hélène P A'
'Schrobilgen, Gary J.'
_publ_section_title
;
 Noble-Gas Difluoride Complexes of Mercury(II): The Syntheses and
 Structures of Hg(OTeF5)2·1.5NgF2 (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 O2 Te2 Xe1.5'
_chemical_formula_weight         931.74
_chemical_name_common            'Hg (O Te F5)2, (Xe 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                 114.5480(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0574(2)
_cell_length_b                   17.8943(3)
_cell_length_c                   9.1285(2)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      53
_cell_volume                     1345.78(5)
_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  0.0745
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            26958
_diffrn_reflns_theta_full        26.27
_diffrn_reflns_theta_max         26.27
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    19.547
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 v2.0-2 (Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.082
_refine_diff_density_min         -1.185
_refine_diff_density_rms         0.270
_refine_ls_extinction_coef       0.00027(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0264P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0595
_reflns_number_gt                2224
_reflns_number_total             2711
_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 O2 Te2 Xe1.50'
_cod_database_code               4121413
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Hg1 Hg 0.46107(4) 0.105701(17) 0.52366(4) 0.01605(10) Uani 1 1 d .
F12 F 0.7770(5) 0.1057(2) 0.6186(5) 0.0188(10) Uani 1 1 d .
Xe1 Xe 0.90872(6) 0.19009(3) 0.75692(6) 0.01602(13) Uani 1 1 d .
F13 F 1.0402(5) 0.2728(3) 0.8957(6) 0.0288(12) Uani 1 1 d .
F11 F 0.2196(5) 0.0425(3) 0.5607(6) 0.0311(12) Uani 1 1 d .
Xe2 Xe 0.0000 0.0000 0.5000 0.02019(18) Uani 1 2 d S
O1 O 0.5377(6) 0.1750(3) 0.7148(6) 0.0238(14) Uani 1 1 d .
Te1 Te 0.43751(6) 0.24816(3) 0.77755(6) 0.01566(14) Uani 1 1 d .
F1 F 0.4982(6) 0.2086(3) 0.9787(5) 0.0268(12) Uani 1 1 d .
F2 F 0.3647(5) 0.2984(3) 0.5857(5) 0.0248(11) Uani 1 1 d .
F3 F 0.2419(5) 0.1991(3) 0.7119(6) 0.0251(11) Uani 1 1 d .
F4 F 0.6235(5) 0.3056(2) 0.8522(5) 0.0235(11) Uani 1 1 d .
F5 F 0.3476(6) 0.3239(2) 0.8493(6) 0.0294(12) Uani 1 1 d .
O2 O 0.4114(7) 0.0301(3) 0.3425(7) 0.0237(14) Uani 1 1 d .
Te2 Te 0.29689(6) 0.04591(3) 0.12885(6) 0.01859(14) Uani 1 1 d .
F6 F 0.2858(6) 0.1477(3) 0.1469(6) 0.0338(13) Uani 1 1 d .
F7 F 0.2890(6) -0.0541(2) 0.0886(6) 0.0302(12) Uani 1 1 d .
F8 F 0.1839(7) 0.0587(3) -0.0882(6) 0.0410(14) Uani 1 1 d .
F9 F 0.1013(6) 0.0405(3) 0.1418(6) 0.0357(13) Uani 1 1 d .
F10 F 0.4793(6) 0.0565(3) 0.0947(7) 0.0402(14) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Xe Xe -0.4205 1.9578 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
O1 Hg1 O2 173.0(2) .
O1 Hg1 F11 99.22(19) .
O2 Hg1 F11 84.42(19) .
O1 Hg1 F12 77.18(17) .
O2 Hg1 F12 96.37(18) .
F11 Hg1 F12 144.73(15) .
Xe1 F12 Hg1 119.25(18) .
F13 Xe1 F12 179.4(2) .
Xe2 F11 Hg1 158.3(3) .
F11 Xe2 F11 180.0 3_556
Te1 O1 Hg1 132.8(3) .
O1 Te1 F1 93.2(2) .
O1 Te1 F2 94.7(2) .
F1 Te1 F2 172.1(2) .
O1 Te1 F5 176.7(2) .
F1 Te1 F5 85.4(2) .
F2 Te1 F5 86.6(2) .
O1 Te1 F3 95.3(2) .
F1 Te1 F3 89.4(2) .
F2 Te1 F3 90.4(2) .
F5 Te1 F3 87.6(2) .
O1 Te1 F4 91.1(2) .
F1 Te1 F4 89.8(2) .
F2 Te1 F4 89.5(2) .
F5 Te1 F4 85.9(2) .
F3 Te1 F4 173.6(2) .
Te2 O2 Hg1 127.2(3) .
O2 Te2 F10 92.7(3) .
O2 Te2 F7 91.2(2) .
F10 Te2 F7 91.8(2) .
O2 Te2 F9 93.4(2) .
F10 Te2 F9 173.6(2) .
F7 Te2 F9 90.2(2) .
O2 Te2 F8 178.0(2) .
F10 Te2 F8 86.6(3) .
F7 Te2 F8 87.0(2) .
F9 Te2 F8 87.4(2) .
O2 Te2 F6 95.0(2) .
F10 Te2 F6 89.9(2) .
F7 Te2 F6 173.5(2) .
F9 Te2 F6 87.5(2) .
F8 Te2 F6 86.9(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 O1 2.015(5) .
Hg1 O2 2.037(5) .
Hg1 F11 2.606(4) .
Hg1 F12 2.622(4) .
F12 Xe1 2.012(4) .
Xe1 F13 1.991(4) .
F11 Xe2 1.981(4) .
Xe2 F11 1.981(4) 3_556
O1 Te1 1.815(5) .
Te1 F1 1.827(4) .
Te1 F2 1.831(4) .
Te1 F5 1.836(4) .
Te1 F3 1.840(4) .
Te1 F4 1.845(4) .
O2 Te2 1.811(5) .
Te2 F10 1.814(5) .
Te2 F7 1.822(4) .
Te2 F9 1.827(5) .
Te2 F8 1.828(5) .
Te2 F6 1.835(5) .
