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###           Full Paper (Acta Crystallographica Section C)                ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for Section C, and has been peer         #
# reviewed under the auspices of the IUCr Commission on Journals.            #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
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##############################################################################
data_I
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
trimercury aluminium hydrogen hexafluoride dioxide
;
_chemical_name_common     ?
_chemical_formula_moiety     'Hg3 Al F6 O2 H'
_chemical_formula_sum     'Al F6 H Hg3 O2'
_chemical_formula_structural     'Hg3 Al F6 O2 H'
_chemical_formula_weight     775.76
_chemical_melting_point     ?
_symmetry_cell_setting     'trigonal'
_symmetry_space_group_name_H-M     'R -3 m'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-y, x-y, z'
    '-x+y, -x, z'
    'y, x, -z'
    'x-y, -y, -z'
    '-x, -x+y, -z'
    'x+2/3, y+1/3, z+1/3'
    '-y+2/3, x-y+1/3, z+1/3'
    '-x+y+2/3, -x+1/3, z+1/3'
    'y+2/3, x+1/3, -z+1/3'
    'x-y+2/3, -y+1/3, -z+1/3'
    '-x+2/3, -x+y+1/3, -z+1/3'
    'x+1/3, y+2/3, z+2/3'
    '-y+1/3, x-y+2/3, z+2/3'
    '-x+y+1/3, -x+2/3, z+2/3'
    'y+1/3, x+2/3, -z+2/3'
    'x-y+1/3, -y+2/3, -z+2/3'
    '-x+1/3, -x+y+2/3, -z+2/3'
    '-x, -y, -z'
    'y, -x+y, -z'
    'x-y, x, -z'
    '-y, -x, z'
    '-x+y, y, z'
    'x, x-y, z'
    '-x+2/3, -y+1/3, -z+1/3'
    'y+2/3, -x+y+1/3, -z+1/3'
    'x-y+2/3, x+1/3, -z+1/3'
    '-y+2/3, -x+1/3, z+1/3'
    '-x+y+2/3, y+1/3, z+1/3'
    'x+2/3, x-y+1/3, z+1/3'
    '-x+1/3, -y+2/3, -z+2/3'
    'y+1/3, -x+y+2/3, -z+2/3'
    'x-y+1/3, x+2/3, -z+2/3'
    '-y+1/3, -x+2/3, z+2/3'
    '-x+y+1/3, y+2/3, z+2/3'
    'x+1/3, x-y+2/3, z+2/3'
_cell_length_a     7.2621(6)
_cell_length_b     7.2621(6)
_cell_length_c     10.4415(9)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     120
_cell_volume     476.89(7)
_cell_formula_units_Z     3
_cell_measurement_reflns_used     1547
_cell_measurement_theta_min     3.8
_cell_measurement_theta_max     29.8
_cell_measurement_temperature     293(2)
_exptl_crystal_description     'plate'
_exptl_crystal_colour     'light yellow'
_exptl_crystal_size_max      .14
_exptl_crystal_size_mid      .08
_exptl_crystal_size_min      .08
_exptl_crystal_density_diffrn     8.104
_exptl_crystal_density_meas     'not measured'
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     972
_exptl_absorpt_coefficient_mu     72.472
_exptl_absorpt_correction_type     'numerical'
_exptl_absorpt_process_details
                          'using indexed crystal faces (SHELXTL; Siemens, 1995)'
_exptl_absorpt_correction_T_min      .034
_exptl_absorpt_correction_T_max      .496
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength      .71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Siemens SMART CCD area-detector'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     1744
_diffrn_reflns_av_R_equivalents      .048
_diffrn_reflns_av_sigmaI/netI      .021
_diffrn_reflns_theta_min     3.78
_diffrn_reflns_theta_max     29.96
_diffrn_reflns_theta_full     29.96
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -9
_diffrn_reflns_limit_k_max     10
_diffrn_reflns_limit_l_min     -14
_diffrn_reflns_limit_l_max     14
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     192
_reflns_number_gt     192
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all      .014
_refine_ls_R_factor_gt      .014
_refine_ls_wR_factor_gt      .027
_refine_ls_wR_factor_ref      .027
_refine_ls_goodness_of_fit_ref     1.194
_refine_ls_restrained_S_all     1.194
_refine_ls_number_reflns     192
_refine_ls_number_parameters     17
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     undef
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
               'calc w = 1/[σ²(Fo²)+(0.0134P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     ?
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     <0.001
_refine_ls_shift/su_mean      .000
_refine_diff_density_max     1.71
_refine_diff_density_min     -1.10
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_extinction_coef      .00150(12)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'F' 'F'  .0171  .0103
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Al' 'Al'  .0645  .0514
                         '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'
    'O' 'O'  .0106  .0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H'  .0000  .0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Siemens, 1996)'
_computing_cell_refinement     'SAINT (Siemens, 1996)'
_computing_data_reduction     'SAINT'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'ATOMS for Windows (Dowty, 1998)'
_computing_publication_material     'SHELXL97'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    Hg  .5000  .0000  .0000  .01440(12) Uani d S 1 . . Hg
    Al  .0000  .0000  .0000  .0148(7) Uani d S 1 . . Al
    F  -.2353(4)  -.1177(2)  .0987(2)  .0247(5) Uani d S 1 . . F
    O  .0000  .0000  .3773(4)  .0151(9) Uani d S 1 . . O
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Hg  .01606(14)  .01281(14)  .01324(16)  .00640(7)  .00130(3)  .00260(6)
    Al  .0142(9)  .0142(9)  .0161(15)  .0071(5)  .000  .000
    F  .0192(12)  .0299(10)  .0214(12)  .0096(6)  .0039(10)  .0019(5)
    O  .0148(12)  .0148(12)  .016(2)  .0074(6)  .000  .000
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Hg O 25 2.1461(10) y
    Hg O 13_544 2.1461(10) n
    Hg F 27 2.526(3) y
    Hg F 15_544 2.526(3) n
    Hg F 19 2.6703(19) y
    Hg F 1_655 2.6703(19) n
    Hg F 2 2.6703(19) n
    Hg F 20_655 2.6703(19) n
    Hg Hg 2_655 3.6311(3) ?
    Hg Hg 2_545 3.6311(3) ?
    Hg Al . 3.6310(3) ?
    Hg Al 1_655 3.6310(3) ?
    Al F 21 1.804(2) ?
    Al F 3 1.804(2) ?
    Al F . 1.804(2) y
    Al F 20 1.804(2) ?
    Al F 2 1.804(2) ?
    Al F 19 1.804(2) ?
    Al Hg 3_665 3.6311(3) ?
    Al Hg 3 3.6311(3) ?
    Al Hg 1_455 3.6310(3) ?
    Al Hg 2_545 3.6310(3) ?
    Al Hg 2 3.6310(3) ?
    F Hg 8_445 2.526(3) ?
    F Hg 1_455 2.6703(19) ?
    F Hg 3 2.6703(19) ?
    F O 13_444 2.772(3) y
    F O . 3.264(5) ?
    F O 31_445 3.364(4) ?
    F Hg 9 3.961(2) ?
    F Hg 7_455 3.961(2) ?
    F O 25_445 3.973(2) ?
    F O 25_455 3.973(2) ?
    F Hg 2 4.0544(11) ?
    O Hg 9 2.1461(10) ?
    O Hg 8_445 2.1461(10) ?
    O Hg 7_455 2.1461(10) ?
    O O 19_556 2.562(9) y
    O F 7 2.772(3) ?
    O F 9_445 2.772(3) ?
    O F 8_455 2.772(3) ?
    O F 2 3.264(5) ?
    O F 3 3.264(5) ?
    O F 33 3.364(4) ?
    O F 31_445 3.364(4) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O Hg O 25 13_544 180.0(2) ?
    O Hg F 25 27 88.23(13) ?
    O Hg F 13_544 27 91.77(13) ?
    O Hg F 25 15_544 91.77(13) ?
    O Hg F 13_544 15_544 88.23(13) ?
    F Hg F 27 15_544 180.00(3) ?
    O Hg F 25 19 69.31(6) ?
    O Hg F 13_544 19 110.69(6) ?
    F Hg F 27 19 107.87(5) ?
    F Hg F 15_544 19 72.13(5) ?
    O Hg F 25 1_655 110.69(6) ?
    O Hg F 13_544 1_655 69.31(6) ?
    F Hg F 27 1_655 72.13(5) ?
    F Hg F 15_544 1_655 107.87(5) ?
    F Hg F 19 1_655 180.00(11) ?
    O Hg F 25 2 110.69(6) ?
    O Hg F 13_544 2 69.31(6) ?
    F Hg F 27 2 72.13(5) ?
    F Hg F 15_544 2 107.87(5) ?
    F Hg F 19 2 56.76(10) ?
    F Hg F 1_655 2 123.24(10) ?
    O Hg F 25 20_655 69.31(6) ?
    O Hg F 13_544 20_655 110.69(6) ?
    F Hg F 27 20_655 107.87(5) ?
    F Hg F 15_544 20_655 72.13(5) ?
    F Hg F 19 20_655 123.24(10) ?
    F Hg F 1_655 20_655 56.76(10) ?
    F Hg F 2 20_655 180.00(10) ?
    F Al F 21 3 180.00(14) ?
    F Al F 21 . 89.44(12) ?
    F Al F 3 . 90.56(12) ?
    F Al F 21 20 90.56(12) ?
    F Al F 3 20 89.44(12) ?
    F Al F . 20 89.44(12) ?
    F Al F 21 2 89.44(12) ?
    F Al F 3 2 90.56(12) ?
    F Al F . 2 90.56(12) ?
    F Al F 20 2 180.00(18) ?
    F Al F 21 19 90.56(12) ?
    F Al F 3 19 89.44(12) ?
    F Al F . 19 180.0(2) ?
    F Al F 20 19 90.56(12) ?
    F Al F 2 19 89.44(12) ?
    Al F Hg . 8_445 138.99(13) ?
    Al F Hg . 1_455 106.90(9) ?
    Hg F Hg 8_445 1_455 102.84(7) ?
    Al F Hg . 3 106.90(9) ?
    Hg F Hg 8_445 3 102.85(7) ?
    Hg F Hg 1_455 3 85.67(8) ?
    Al F Hg . 9 80.20(8) ?
    Hg F Hg 8_445 9 63.64(5) ?
    Hg F Hg 1_455 9 161.51(7) ?
    Hg F Hg 3 9 108.97(2) ?
    Al F Hg . 7_455 80.20(8) ?
    Hg F Hg 8_445 7_455 63.64(5) ?
    Hg F Hg 1_455 7_455 108.97(2) ?
    Hg F Hg 3 7_455 161.51(7) ?
    Hg F Hg 9 7_455 54.57(4) ?
    Al F Hg . 2 63.58(3) ?
    Hg F Hg 8_445 2 109.62(4) ?
    Hg F Hg 1_455 2 61.343(17) ?
    Hg F Hg 3 2 137.58(8) ?
    Hg F Hg 9 2 109.56(5) ?
    Hg F Hg 7_455 2 60.91(2) ?
    Hg O Hg 9 8_445 115.55(8) ?
    Hg O Hg 9 7_455 115.55(8) ?
    Hg O Hg 8_445 7_455 115.55(8) ?
data_global
_journal_date_recd_electronic     2001-12-18
_journal_date_accepted     2002-01-11
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2002
_journal_volume     58
_journal_issue      3
_journal_page_first     i37
_journal_page_last     i39
_journal_paper_category     FI
_publ_contact_author_name     'Matthias Weil'
_publ_contact_author_address
;
Institut fur Mineralogie Kristallographie und Strukturchemie
Technische Universitat Wien
Getreidemarkt 9/171
A-1060 Vienna
Austria
;
_publ_contact_author_email     'mweil@mail.zserv.tuwien.ac.at'
_publ_contact_author_fax     '+43 1 58801 17199'
_publ_contact_author_phone     '+43 1 58801 17122'
_publ_section_title
;
Hg₃AlF₆O₂H, a structure with a short interpolyhedral O-O distance
;
loop_
    _publ_author_name
    _publ_author_address
    'Weil, Matthias'
;
Institut für Mineralogie, Kristallographie und Strukturchemie
Technische Universität Wien
Getreidemarkt 9/171
A-1060 Vienna
Austria
;
_publ_section_synopsis
;
The crystal structure of Hg₃AlF₆O₂H has been determined at room
temperature. It comprises [HgO₂F₆] polyhedra and [AlF₆] octahedra.
Assumed hydrogen bonding between two O atoms, with O...O = 2.562(9)Å,
provides additional bonds in the framework.
;
