#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:07:32 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179524 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/21/4342139.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_4342139
loop_
_publ_author_name
'DeBackere, John R.'
'Mercier, Hélène P A'
'Schrobilgen, Gary J.'
_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-)·Hg(OTeF5)2, and
 [Hg2(OTeF5)7](3-)·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            'Cs F15 Hg O3 Te3'
_chemical_formula_weight         1049.30
_chemical_name_common            'Cs2, Hg (O Te F5)4,Hg (O Te F5)2'
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_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-2013
_cell_angle_alpha                90
_cell_angle_beta                 125.7970(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.6115(3)
_cell_length_b                   10.9340(2)
_cell_length_c                   15.2294(4)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      88.18
_cell_volume                     3053.96(11)
_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 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            66277
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         44.090
_diffrn_reflns_theta_min         2.298
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    18.214
_exptl_absorpt_correction_T_max  0.7487
_exptl_absorpt_correction_T_min  0.3570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 v2.0-2 (Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         4.138
_refine_diff_density_min         -3.748
_refine_diff_density_rms         0.233
_refine_ls_extinction_coef       0.000123(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         11785
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0209
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+14.4257P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0409
_refine_ls_wR_factor_ref         0.0422
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10746
_reflns_number_total             11785
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic502602p_si_002.cif
_cod_data_source_block           Cs2[Hg(OTeF5)4].Hg(OTeF5)2
_cod_depositor_comments
'Adding full bibliography for 4342136--4342141.cif.'
_cod_original_cell_volume        3053.95(11)
_cod_database_code               4342139
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Hg1 Hg 0.0000 0.0000 -0.5000 0.00935(2) Uani 1 2 d S . P
Hg2 Hg 0.5000 0.43305(2) -0.2500 0.00945(2) Uani 1 2 d S T P
Te3 Te 0.17051(2) 0.03362(2) -0.22105(2) 0.00871(2) Uani 1 1 d . . .
Te1 Te 0.38692(2) 0.23333(2) -0.45349(2) 0.00941(2) Uani 1 1 d . . .
Te2 Te 0.07154(2) -0.26438(2) -0.53823(2) 0.01013(2) Uani 1 1 d . . .
Cs1 Cs 0.32511(2) -0.01754(2) -0.29473(2) 0.02215(3) Uani 1 1 d . . .
F12 F 0.16348(8) 0.20179(13) -0.21460(11) 0.0177(2) Uani 1 1 d . . .
F1 F 0.46971(8) 0.13756(14) -0.37737(11) 0.0201(2) Uani 1 1 d . . .
O1 O 0.43538(8) 0.37762(13) -0.42000(10) 0.0115(2) Uani 1 1 d . . .
F10 F 0.11255(9) -0.35401(14) -0.59194(13) 0.0224(3) Uani 1 1 d . . .
F6 F 0.05898(8) -0.14344(13) -0.63330(11) 0.0178(2) Uani 1 1 d . . .
F8 F 0.08832(8) -0.39742(13) -0.45216(12) 0.0175(2) Uani 1 1 d . . .
F2 F 0.37979(8) 0.20302(13) -0.57824(10) 0.0163(2) Uani 1 1 d . . .
F9 F 0.16482(8) -0.20686(15) -0.43841(12) 0.0217(3) Uani 1 1 d . . .
F7 F -0.01548(8) -0.33383(15) -0.64825(12) 0.0221(3) Uani 1 1 d . . .
F3 F 0.29600(7) 0.30569(13) -0.53474(11) 0.0159(2) Uani 1 1 d . . .
F4 F 0.38787(8) 0.23769(13) -0.33025(11) 0.0177(2) Uani 1 1 d . . .
F15 F 0.26783(7) 0.06454(14) -0.15684(11) 0.0178(2) Uani 1 1 d . . .
F5 F 0.33644(8) 0.08945(13) -0.48093(11) 0.0178(2) Uani 1 1 d . . .
F13 F 0.16259(7) 0.04932(13) -0.34938(10) 0.0145(2) Uani 1 1 d . . .
F14 F 0.19618(8) -0.12781(13) -0.21570(11) 0.0180(2) Uani 1 1 d . . .
F11 F 0.19371(7) 0.02149(14) -0.08352(10) 0.0169(2) Uani 1 1 d . . .
O2 O 0.03231(10) -0.17974(15) -0.48189(14) 0.0186(3) Uani 1 1 d . . .
O3 O 0.07408(7) 0.00816(15) -0.29374(11) 0.0136(2) 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'
Cs Cs -0.3680 2.1192 '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
O2 Hg1 O2 180.00(12) 5_554 .
O2 Hg1 O3 93.30(6) 5_554 .
O2 Hg1 O3 86.71(6) . .
O2 Hg1 O3 86.70(6) 5_554 5_554
O2 Hg1 O3 93.29(6) . 5_554
O3 Hg1 O3 180.0 . 5_554
O1 Hg2 O1 147.81(8) 2_654 .
O1 Hg2 O3 110.39(5) 2_654 3
O1 Hg2 O3 81.41(5) . 3
O1 Hg2 O3 81.41(5) 2_654 4_554
O1 Hg2 O3 110.39(5) . 4_554
O3 Hg2 O3 137.91(8) 3 4_554
O3 Te3 F11 97.19(6) . .
O3 Te3 F15 175.36(6) . .
F11 Te3 F15 87.27(6) . .
O3 Te3 F14 96.66(7) . .
F11 Te3 F14 90.45(7) . .
F15 Te3 F14 84.54(7) . .
O3 Te3 F12 94.33(7) . .
F11 Te3 F12 89.28(7) . .
F15 Te3 F12 84.41(7) . .
F14 Te3 F12 168.95(7) . .
O3 Te3 F13 91.75(6) . .
F11 Te3 F13 171.06(6) . .
F15 Te3 F13 83.80(6) . .
F14 Te3 F13 88.24(6) . .
F12 Te3 F13 90.32(6) . .
O3 Te3 Cs1 134.38(5) . .
F11 Te3 Cs1 123.68(4) . .
F15 Te3 Cs1 42.22(4) . .
F14 Te3 Cs1 66.62(5) . .
F12 Te3 Cs1 104.57(5) . .
F13 Te3 Cs1 47.96(4) . .
O1 Te1 F2 96.92(6) . .
O1 Te1 F5 176.20(6) . .
F2 Te1 F5 86.76(6) . .
O1 Te1 F1 95.33(7) . .
F2 Te1 F1 89.45(7) . .
F5 Te1 F1 85.65(7) . .
O1 Te1 F3 93.92(6) . .
F2 Te1 F3 89.68(6) . .
F5 Te1 F3 85.11(6) . .
F1 Te1 F3 170.75(7) . .
O1 Te1 F4 92.60(6) . .
F2 Te1 F4 170.40(6) . .
F5 Te1 F4 83.75(6) . .
F1 Te1 F4 88.39(7) . .
F3 Te1 F4 90.94(6) . .
O1 Te1 Cs1 136.26(4) . .
F2 Te1 Cs1 126.31(4) . .
F5 Te1 Cs1 40.26(4) . .
F1 Te1 Cs1 80.34(5) . .
F3 Te1 Cs1 92.78(4) . .
F4 Te1 Cs1 44.09(4) . .
O2 Te2 F10 178.15(7) . .
O2 Te2 F8 91.17(7) . .
F10 Te2 F8 87.02(7) . .
O2 Te2 F7 94.76(8) . .
F10 Te2 F7 85.64(8) . .
F8 Te2 F7 89.28(7) . .
O2 Te2 F9 94.38(8) . .
F10 Te2 F9 85.26(8) . .
F8 Te2 F9 91.29(7) . .
F7 Te2 F9 170.83(7) . .
O2 Te2 F6 96.42(7) . .
F10 Te2 F6 85.39(6) . .
F8 Te2 F6 172.38(6) . .
F7 Te2 F6 89.40(7) . .
F9 Te2 F6 88.83(7) . .
F12 Cs1 F10 61.63(4) 4_544 7_544
F12 Cs1 F15 107.89(4) 4_544 .
F10 Cs1 F15 169.11(4) 7_544 .
F12 Cs1 F5 110.86(4) 4_544 .
F10 Cs1 F5 51.85(4) 7_544 .
F15 Cs1 F5 139.02(4) . .
F12 Cs1 F4 144.58(4) 4_544 .
F10 Cs1 F4 85.06(4) 7_544 .
F15 Cs1 F4 104.43(4) . .
F5 Cs1 F4 44.51(3) . .
F12 Cs1 F8 111.31(4) 4_544 4_554
F10 Cs1 F8 130.03(4) 7_544 4_554
F15 Cs1 F8 48.64(3) . 4_554
F5 Cs1 F8 123.73(3) . 4_554
F4 Cs1 F8 80.05(3) . 4_554
F12 Cs1 F13 106.27(4) 4_544 .
F10 Cs1 F13 138.25(4) 7_544 .
F15 Cs1 F13 44.58(3) . .
F5 Cs1 F13 110.15(3) . .
F4 Cs1 F13 106.78(4) . .
F8 Cs1 F13 91.69(3) 4_554 .
F12 Cs1 F7 57.06(4) 4_544 8_546
F10 Cs1 F7 59.51(4) 7_544 8_546
F15 Cs1 F7 113.17(4) . 8_546
F5 Cs1 F7 98.87(4) . 8_546
F4 Cs1 F7 96.92(4) . 8_546
F8 Cs1 F7 75.30(4) 4_554 8_546
F13 Cs1 F7 150.62(4) . 8_546
F12 Cs1 F3 137.05(4) 4_544 7_554
F10 Cs1 F3 108.03(4) 7_544 7_554
F15 Cs1 F3 81.55(3) . 7_554
F5 Cs1 F3 61.08(4) . 7_554
F4 Cs1 F3 61.75(4) . 7_554
F8 Cs1 F3 106.02(4) 4_554 7_554
F13 Cs1 F3 51.39(3) . 7_554
F7 Cs1 F3 157.36(4) 8_546 7_554
F12 Cs1 F2 52.54(4) 4_544 6_556
F10 Cs1 F2 103.87(4) 7_544 6_556
F15 Cs1 F2 65.67(4) . 6_556
F5 Cs1 F2 153.43(4) . 6_556
F4 Cs1 F2 135.00(3) . 6_556
F8 Cs1 F2 60.26(4) 4_554 6_556
F13 Cs1 F2 95.42(3) . 6_556
F7 Cs1 F2 55.22(4) 8_546 6_556
F3 Cs1 F2 145.48(3) 7_554 6_556
F12 Cs1 F11 91.81(4) 4_544 6
F10 Cs1 F11 68.64(4) 7_544 6
F15 Cs1 F11 116.64(3) . 6
F5 Cs1 F11 50.15(3) . 6
F4 Cs1 F11 86.37(3) . 6
F8 Cs1 F11 155.09(4) 4_554 6
F13 Cs1 F11 72.29(3) . 6
F7 Cs1 F11 127.42(4) 8_546 6
F3 Cs1 F11 49.08(3) 7_554 6
F2 Cs1 F11 138.24(3) 6_556 6
F12 Cs1 F9 58.75(4) 4_544 .
F10 Cs1 F9 91.43(4) 7_544 .
F15 Cs1 F9 84.80(4) . .
F5 Cs1 F9 104.17(4) . .
F4 Cs1 F9 139.51(4) . .
F8 Cs1 F9 129.19(4) 4_554 .
F13 Cs1 F9 53.41(4) . .
F7 Cs1 F9 115.80(4) 8_546 .
F3 Cs1 F9 81.42(3) 7_554 .
F2 Cs1 F9 85.00(4) 6_556 .
F11 Cs1 F9 55.26(3) 6 .
Te3 F12 Cs1 170.03(7) . 4_554
Te1 O1 Hg2 116.68(7) . .
Te2 F10 Cs1 173.06(8) . 7_544
Te2 F8 Cs1 148.77(7) . 4_544
Te1 F2 Cs1 149.80(7) . 6
Te2 F9 Cs1 163.16(7) . .
Te2 F7 Cs1 165.13(8) . 8_445
Te1 F3 Cs1 153.92(6) . 7_554
Te1 F4 Cs1 112.87(6) . .
Te3 F15 Cs1 114.82(6) . .
Te1 F5 Cs1 117.98(6) . .
Te3 F13 Cs1 107.56(5) . .
Te3 F11 Cs1 151.04(6) . 6_556
Te2 O2 Hg1 131.24(8) . .
Te3 O3 Hg2 135.02(7) . 3_445
Te3 O3 Hg1 116.70(6) . .
Hg2 O3 Hg1 106.29(5) 3_445 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 O2 2.0583(16) 5_554
Hg1 O2 2.0583(16) .
Hg1 O3 2.5546(14) .
Hg1 O3 2.5546(14) 5_554
Hg2 O1 2.1863(13) 2_654
Hg2 O1 2.1863(13) .
Hg2 O3 2.2868(14) 3
Hg2 O3 2.2868(14) 4_554
Te3 O3 1.7981(13) .
Te3 F11 1.8424(12) .
Te3 F15 1.8429(12) .
Te3 F14 1.8448(14) .
Te3 F12 1.8532(14) .
Te3 F13 1.8633(11) .
Te3 Cs1 4.28726(18) .
Te1 O1 1.8155(14) .
Te1 F2 1.8405(12) .
Te1 F5 1.8424(13) .
Te1 F1 1.8457(14) .
Te1 F3 1.8460(13) .
Te1 F4 1.8649(12) .
Te1 Cs1 4.39045(19) .
Te2 O2 1.8083(15) .
Te2 F10 1.8376(14) .
Te2 F8 1.8429(13) .
Te2 F7 1.8437(14) .
Te2 F9 1.8451(14) .
Te2 F6 1.8558(13) .
Cs1 F12 3.0760(14) 4_544
Cs1 F10 3.1280(14) 7_544
Cs1 F15 3.1739(14) .
Cs1 F5 3.2133(14) .
Cs1 F4 3.3155(14) .
Cs1 F8 3.3293(13) 4_554
Cs1 F13 3.3396(13) .
Cs1 F7 3.3471(15) 8_546
Cs1 F3 3.3600(13) 7_554
Cs1 F2 3.4267(12) 6_556
Cs1 F11 3.5898(12) 6
Cs1 F9 3.5960(15) .
F12 Cs1 3.0760(14) 4_554
F10 Cs1 3.1280(14) 7_544
F8 Cs1 3.3293(13) 4_544
F2 Cs1 3.4267(12) 6
F7 Cs1 3.3471(15) 8_445
F3 Cs1 3.3600(13) 7_554
F11 Cs1 3.5898(12) 6_556
O3 Hg2 2.2868(14) 3_445
