#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:15:57 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179016 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/14/4121412.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_4121412
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            'F10 Hg O2 Te2'
_chemical_formula_weight         677.79
_chemical_name_common            'Hg (O Te F5)2'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.215(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.6813(12)
_cell_length_b                   8.6489(4)
_cell_length_c                   5.8008(3)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      62
_cell_volume                     931.74(9)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0807
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            14399
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    22.796
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 v2.0-2 (Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.832
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         7.270
_refine_diff_density_min         -4.395
_refine_diff_density_rms         0.563
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_reflns         1474
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0461
_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)+(0.0832P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                1280
_reflns_number_total             1474
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja412193z_si_002.cif
_cod_data_source_block           Hg(OTeF5)2
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4121412
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.0000 0.37436(5) 0.2500 0.01268(16) Uani 1 2 d S
Te2 Te -0.12864(3) 0.24705(6) -0.16877(9) 0.01305(18) Uani 1 1 d .
F5 F -0.0862(4) 0.2359(7) -0.4401(10) 0.0249(14) Uani 1 1 d .
F4 F -0.1925(4) 0.1020(7) -0.2900(12) 0.0264(14) Uani 1 1 d .
F3 F -0.1891(4) 0.3971(7) -0.2966(12) 0.0264(14) Uani 1 1 d .
O1 O -0.0627(4) 0.3937(7) -0.0542(11) 0.0156(13) Uani 1 1 d .
F2 F -0.1736(4) 0.2458(8) 0.0963(11) 0.0258(14) Uani 1 1 d .
F1 F -0.0703(4) 0.0890(7) -0.0513(12) 0.0269(14) Uani 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Hg1 0.0164(3) 0.0105(2) 0.0112(2) 0.000 0.00149(15) 0.000
Te2 0.0145(3) 0.0111(3) 0.0136(3) 0.00023(18) 0.0016(2) -0.00210(18)
F5 0.036(4) 0.026(3) 0.016(3) -0.003(2) 0.013(3) -0.008(3)
F4 0.031(4) 0.019(3) 0.028(3) -0.006(2) -0.002(3) -0.015(3)
F3 0.029(4) 0.018(3) 0.029(3) 0.001(2) -0.007(3) 0.009(3)
O1 0.021(3) 0.013(3) 0.012(3) 0.002(2) -0.003(2) -0.005(2)
F2 0.025(3) 0.032(3) 0.023(3) 0.000(2) 0.011(2) -0.008(3)
F1 0.032(4) 0.012(3) 0.036(4) 0.007(2) 0.002(3) 0.002(2)
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'
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
_geom_angle_site_symmetry_3
O1 Hg1 O1 170.5(4) 2 .
O1 Hg1 O1 78.6(3) 2 6_566
O1 Hg1 O1 94.1(2) . 6_566
O1 Hg1 O1 94.1(2) 2 5_565
O1 Hg1 O1 78.6(3) . 5_565
O1 Hg1 O1 81.1(3) 6_566 5_565
F4 Te2 F3 89.0(3) . .
F4 Te2 F2 88.8(3) . .
F3 Te2 F2 91.5(3) . .
F4 Te2 F1 88.2(3) . .
F3 Te2 F1 177.0(3) . .
F2 Te2 F1 89.5(3) . .
F4 Te2 F5 87.6(3) . .
F3 Te2 F5 89.7(3) . .
F2 Te2 F5 176.2(3) . .
F1 Te2 F5 89.1(3) . .
F4 Te2 O1 178.3(3) . .
F3 Te2 O1 91.0(3) . .
F2 Te2 O1 92.9(3) . .
F1 Te2 O1 91.8(3) . .
F5 Te2 O1 90.7(3) . .
Te2 O1 Hg1 124.1(3) . .
Te2 O1 Hg1 132.7(3) . 5_565
Hg1 O1 Hg1 101.4(3) . 5_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 O1 2.016(6) 2
Hg1 O1 2.016(6) .
Hg1 O1 2.641(7) 6_566
Hg1 O1 2.641(7) 5_565
Te2 F4 1.819(6) .
Te2 F3 1.824(6) .
Te2 F2 1.830(6) .
Te2 F1 1.833(6) .
Te2 F5 1.839(6) .
Te2 O1 1.842(7) .
O1 Hg1 2.641(7) 5_565
