#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/26/2012621.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_2012621
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  i47
_journal_page_last  i49
_publ_section_title
;
Hg~3~Se~3~O~10~, a mercury(II) compound with mixed-valence oxoselenium(IV/VI)
anions
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_[local]_cod_cif_authors_sg_H-M  'P 21'
loop_
_publ_author_name
  'Weil, Matthias'
  'Kolitsch, Uwe'
_chemical_formula_sum  'Hg3 O10 Se3'
_chemical_formula_structural  'Hg3 (Se O3)2 Se O4'
_chemical_formula_iupac  'Hg3 Se3 O10'
_chemical_formula_weight  998.65
_symmetry_cell_setting  'monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  8.3979(9)
_cell_length_b  5.3327(6)
_cell_length_c  11.1482(12)
_cell_angle_alpha  90
_cell_angle_beta  108.422(2)
_cell_angle_gamma  90
_cell_volume  473.67(9)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  7.002
_diffrn_ambient_temperature  293(2)
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
  Hg1 0.00338(3) 0.24647(10) 0.12945(3) 0.01513(9) Uani d . 1 . . Hg
  Hg2 0.00612(4) 0.25889(11) 0.62586(3) 0.01722(9) Uani d . 1 . . Hg
  Hg3 0.37438(4) 0.74340(19) 0.20835(3) 0.02385(10) Uani d . 1 . . Hg
  Se1 0.26005(9) 0.2248(3) 0.96051(7) 0.01227(17) Uani d . 1 . . Se
  Se2 0.26538(10) 0.2866(2) 0.42224(8) 0.0120(2) Uani d . 1 . . Se
  Se3 0.64667(9) 0.2506(4) 0.28524(7) 0.01271(15) Uani d . 1 . . Se
  O1 0.1017(8) 0.1229(12) 0.8322(6) 0.0187(14) Uani d . 1 . . O
  O2 0.1144(9) 0.4039(12) 0.4812(7) 0.0191(14) Uani d . 1 . . O
  O3 0.1562(8) 0.0649(12) 0.3169(6) 0.0176(14) Uani d . 1 . . O
  O4 0.1604(9) 0.4619(11) 0.0134(7) 0.0159(14) Uani d . 1 . . O
  O5 0.2287(9) 0.0004(13) 0.0601(7) 0.0242(17) Uani d . 1 . . O
  O6 0.2451(10) 0.5265(14) 0.3179(8) 0.0293(18) Uani d . 1 . . O
  O7 0.5236(8) 0.0632(12) 0.3330(6) 0.0197(14) Uani d . 1 . . O
  O8 0.5272(9) 0.4256(13) 0.1660(6) 0.0214(14) Uani d . 1 . . O
  O9 0.7470(9) 0.4314(13) 0.4004(7) 0.0238(15) Uani d . 1 . . O
  O10 0.7704(9) 0.0820(12) 0.2280(6) 0.0227(15) Uani d . 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
  Hg1 0.01823(15) 0.01396(19) 0.01333(14) 0.0008(2) 0.00517(11) 0.0000(2)
  Hg2 0.02466(17) 0.01580(19) 0.01375(14) -0.0026(2) 0.00971(12) -0.00090(18)
  Hg3 0.02511(18) 0.01728(17) 0.02787(18) 0.0001(3) 0.00653(13) 0.0091(2)
  Se1 0.0129(3) 0.0120(4) 0.0121(3) -0.0011(4) 0.0044(3) -0.0010(4)
  Se2 0.0118(4) 0.0130(5) 0.0108(3) -0.0005(3) 0.0032(3) 0.0002(3)
  Se3 0.0115(3) 0.0140(4) 0.0127(3) -0.0004(6) 0.0039(3) -0.0023(4)
  O1 0.023(3) 0.020(3) 0.010(3) -0.009(3) 0.003(3) -0.001(2)
  O2 0.021(4) 0.022(3) 0.019(3) 0.009(3) 0.015(3) 0.007(3)
  O3 0.019(3) 0.017(3) 0.014(3) -0.004(3) 0.002(3) -0.004(3)
  O4 0.023(4) 0.011(3) 0.019(4) 0.008(3) 0.014(3) 0.002(2)
  O5 0.021(4) 0.022(4) 0.024(4) 0.004(3) -0.001(3) 0.007(3)
  O6 0.030(4) 0.024(3) 0.041(5) 0.004(3) 0.022(4) 0.019(3)
  O7 0.021(3) 0.021(3) 0.022(4) -0.004(3) 0.012(3) 0.002(3)
  O8 0.019(4) 0.028(4) 0.016(3) 0.004(3) 0.004(3) 0.007(3)
  O9 0.026(4) 0.021(3) 0.023(4) -0.007(3) 0.005(3) -0.011(3)
  O10 0.027(4) 0.022(3) 0.023(4) 0.001(3) 0.014(3) -0.010(3)
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
  Hg1 O1 2_556 2.287(6) y
  Hg1 O3 . 2.293(7) y
  Hg1 O4 2_545 2.312(7) y
  Hg1 O4 . 2.411(7) y
  Hg1 O5 . 2.612(8) y
  Hg1 O10 1_455 2.677(7) y
  Hg1 O5 2 2.738(8) y
  Hg1 O6 . 2.840(9) y
  Hg1 Se1 1_554 3.2821(8) ?
  Hg1 Se2 . 3.3169(9) ?
  Hg2 O2 . 2.226(6) y
  Hg2 O2 2_546 2.295(7) y
  Hg2 O1 . 2.301(6) y
  Hg2 O3 2_556 2.340(6) y
  Hg2 O10 2_656 2.686(7) y
  Hg2 O6 2_546 2.686(8) y
  Hg2 O9 2_646 2.796(7) y
  Hg2 O9 1_455 2.906(8) y
  Hg2 Se2 2_546 3.3252(15) ?
  Hg2 Se2 2_556 3.5542(15) ?
  Hg3 O5 1_565 2.197(7) y
  Hg3 O6 . 2.201(7) y
  Hg3 O8 . 2.263(7) y
  Hg3 O7 1_565 2.304(7) y
  Hg3 O4 . 2.782(7) y
  Hg3 O3 1_565 3.027(6) y
  Hg3 Se3 . 3.4103(15) ?
  Hg3 Se3 1_565 3.4700(14) ?
  Hg3 Se1 1_564 3.6702(12) ?
  Se1 O1 . 1.705(6) y
  Se1 O5 1_556 1.709(7) y
  Se1 O4 1_556 1.720(6) y
  Se2 O6 . 1.702(7) y
  Se2 O3 . 1.714(6) y
  Se2 O2 . 1.719(6) y
  Se3 O9 . 1.613(7) y
  Se3 O7 . 1.643(6) y
  Se3 O10 . 1.647(6) y
  Se3 O8 . 1.674(7) y
  O1 Hg1 2_546 2.287(6) ?
  O1 Hg1 2_556 3.501(6) ?
  O1 Hg1 1_556 3.718(6) ?
  O1 Hg3 2_546 3.931(7) ?
  O2 Hg2 2_556 2.295(7) ?
  O2 Hg2 2_546 3.676(7) ?
  O3 Hg2 2_546 2.340(6) ?
  O3 Hg3 1_545 3.027(6) ?
  O3 Hg2 2_556 4.063(7) ?
  O4 Se1 1_554 1.720(6) ?
  O4 Hg1 2 2.312(7) ?
  O5 Se1 1_554 1.709(7) ?
  O5 Hg3 1_545 2.197(7) ?
  O5 Hg1 2_545 2.738(8) ?
  O6 Hg2 2_556 2.686(7) ?
  O7 Hg3 1_545 2.304(7) ?
  O7 Hg2 2_646 4.159(7) ?
  O8 Hg3 1_545 3.935(7) ?
  O9 Hg2 2_656 2.796(7) ?
  O9 Hg2 1_655 2.906(8) ?
  O10 Hg1 1_655 2.677(7) ?
  O10 Hg2 2_646 2.686(7) ?
  O10 Hg3 1_545 3.729(7) ?
  O10 Hg2 2_656 4.156(7) ?
_cod_database_code 2012621