#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012890.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_2012890
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m450
_journal_page_last  m452
_publ_section_title
;
Methyl 3-deoxy-2-S-methylmercurio-2-thio-\b-D-manno-2-octulosonate-(2,6)
;
loop_
_publ_author_name
  'Belakhov, Valery'
  'Botoshansky, Mark'
  'Baasov, Timor'
_chemical_name_common  'VB-2'
_chemical_formula_moiety  'C10 H18 Hg1 O7 S1'
_chemical_formula_sum  'C10 H18 Hg1 O7 S1'
_chemical_formula_iupac  '[Hg (C H3) (C9 H15 O7 S)]'
_chemical_formula_weight  482.89
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  7.3060(10)
_cell_length_b  15.247(3)
_cell_length_c  13.014(2)
_cell_angle_alpha  90
_cell_angle_beta  91.10(3)
_cell_angle_gamma  90
_cell_volume  1449.4(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.213
_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
  Hg1A 0.56409(14) 0.77997(6) 0.93025(7) 0.0592(3) Uani d . 1 . . Hg
  S1A 0.5106(10) 0.9311(4) 0.9450(4) 0.0553(13) Uani d . 1 . . S
  O1A 0.5247(15) 0.8934(8) 0.7470(8) 0.032(2) Uani d . 1 . . O
  O2A 0.5173(19) 1.1506(8) 0.6462(10) 0.047(3) Uani d D 1 . . O
  H2OA 0.5207 1.1739 0.5892 0.071 Uiso d D 1 . . H
  O3A 0.7418(16) 1.0038(9) 0.6214(10) 0.046(3) Uani d . 1 . . O
  O4A 0.1798(19) 0.8585(10) 0.7881(13) 0.054(3) Uani d . 1 . . O
  O5A 0.122(3) 0.9951(16) 0.8357(15) 0.085(5) Uani d . 1 . . O
  O6A 0.5667(18) 0.8438(9) 0.4772(9) 0.046(3) Uani d . 1 . . O
  H6OA 0.4635 0.8322 0.4695 0.069 Uiso d . 1 . . H
  O7A 0.582(3) 0.6715(9) 0.5669(12) 0.065(4) Uani d . 1 . . O
  C1A 0.226(3) 0.9403(12) 0.8101(14) 0.045(4) Uani d . 1 . . C
  C2A 0.432(3) 0.9536(10) 0.8159(13) 0.039(4) Uani d . 1 . . C
  C3A 0.484(3) 1.0467(12) 0.7901(13) 0.038(4) Uani d . 1 . . C
  H3A2 0.6122 1.0561 0.8084 0.046 Uiso calc . 1 . . H
  H3A3 0.4116 1.0871 0.8299 0.046 Uiso calc . 1 . . H
  C4A 0.454(2) 1.0656(10) 0.6735(14) 0.036(4) Uani d . 1 . . C
  H4A 0.3220 1.0627 0.6581 0.043 Uiso calc . 1 . . H
  C5A 0.548(2) 0.9991(12) 0.6080(11) 0.034(3) Uani d . 1 . . C
  H5A 0.5156 1.0096 0.5356 0.041 Uiso calc . 1 . . H
  C6A 0.483(2) 0.9069(11) 0.6391(12) 0.031(3) Uani d . 1 . . C
  H6A 0.3503 0.9019 0.6267 0.037 Uiso calc . 1 . . H
  C7A 0.581(3) 0.8325(11) 0.5844(12) 0.038(4) Uani d . 1 . . C
  H7A 0.7107 0.8328 0.6053 0.046 Uiso calc . 1 . . H
  C8A 0.496(3) 0.7460(11) 0.6148(16) 0.051(5) Uani d . 1 . . C
  H8A1 0.5059 0.7396 0.6888 0.061 Uiso calc . 1 . . H
  H8A2 0.3672 0.7467 0.5959 0.061 Uiso calc . 1 . . H
  C9A 0.613(7) 0.650(2) 0.906(4) 0.119(15) Uani d . 1 . . C
  H91A 0.5345 0.6293 0.8511 0.178 Uiso calc R 1 . . H
  H92A 0.5881 0.6178 0.9675 0.178 Uiso calc R 1 . . H
  H93A 0.7383 0.6420 0.8879 0.178 Uiso calc R 1 . . H
  C10A -0.011(3) 0.8422(19) 0.7757(16) 0.062(6) Uani d . 1 . . C
  H10A -0.0313 0.8034 0.7185 0.092 Uiso calc R 1 . . H
  H10B -0.0737 0.8965 0.7633 0.092 Uiso calc R 1 . . H
  H10C -0.0562 0.8155 0.8370 0.092 Uiso calc R 1 . . H
  Hg1B 0.91891(12) 0.9919 1.04501(6) 0.0542(3) Uani d . 1 . . Hg
  S1B 0.9713(8) 0.8398(3) 1.0635(4) 0.0467(11) Uani d . 1 . . S
  O1B 0.9999(16) 0.8953(7) 1.2555(9) 0.033(2) Uani d . 1 . . O
  O2B 1.0271(18) 0.6442(8) 1.3804(9) 0.046(3) Uani d D 1 . . O
  H2OB 1.0495 0.6540 1.4417 0.070 Uiso d D 1 . . H
  O3B 1.2330(16) 0.7930(9) 1.3956(10) 0.044(3) Uani d . 1 . . O
  O4B 0.643(2) 0.9158(9) 1.2082(11) 0.048(3) Uani d . 1 . . O
  O5B 0.5970(17) 0.7741(7) 1.1971(13) 0.057(4) Uani d D 1 . . O
  O6B 1.069(2) 0.9635(9) 1.5213(10) 0.049(3) Uani d . 1 . . O
  H6OB 0.9523 0.9700 1.5502 0.073 Uiso d . 1 . . H
  O7B 1.053(2) 1.1305(9) 1.4146(12) 0.061(4) Uani d . 1 . . O
  C1B 0.702(2) 0.8351(9) 1.2046(13) 0.039(4) Uani d D 1 . . C
  C2B 0.908(2) 0.8275(11) 1.1997(13) 0.037(4) Uani d . 1 . . C
  C3B 0.973(2) 0.7356(11) 1.2356(13) 0.036(4) Uani d . 1 . . C
  H31B 0.9007 0.6907 1.2010 0.043 Uiso calc R 1 . . H
  H32B 1.1002 0.7271 1.2185 0.043 Uiso calc R 1 . . H
  C4B 0.950(2) 0.7282(10) 1.3515(14) 0.036(4) Uani d . 1 . . C
  H4B 0.8194 0.7284 1.3668 0.044 Uiso calc . 1 . . H
  C5B 1.040(2) 0.8033(11) 1.4063(12) 0.035(3) Uani d . 1 . . C
  H5B 1.0106 0.8008 1.4794 0.042 Uiso calc . 1 . . H
  C6B 0.978(2) 0.8880(12) 1.3632(13) 0.036(4) Uani d . 1 . . C
  H6B 0.8466 0.8928 1.3762 0.043 Uiso calc . 1 . . H
  C7B 1.070(2) 0.9690(11) 1.4105(13) 0.039(4) Uani d . 1 . . C
  H7B 1.1981 0.9684 1.3898 0.046 Uiso calc . 1 . . H
  C8B 0.986(3) 1.0525(12) 1.3708(15) 0.049(5) Uani d . 1 . . C
  H81 1.0044 1.0551 1.2972 0.058 Uiso calc . 1 . . H
  H82 0.8551 1.0498 1.3814 0.058 Uiso calc . 1 . . H
  C9B 0.889(5) 1.125(2) 1.032(3) 0.086(9) Uani d . 1 . . C
  H91B 0.7801 1.1378 0.9921 0.129 Uiso calc R 1 . . H
  H92B 0.9933 1.1491 0.9982 0.129 Uiso calc R 1 . . H
  H93B 0.8793 1.1504 1.0990 0.129 Uiso calc R 1 . . H
  C10B 0.454(3) 0.928(2) 1.2173(18) 0.071(7) Uani d . 1 . . C
  H101 0.4136 0.9729 1.1703 0.106 Uiso calc R 1 . . H
  H102 0.4274 0.9455 1.2863 0.106 Uiso calc R 1 . . H
  H103 0.3917 0.8742 1.2015 0.106 Uiso calc R 1 . . H
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
  Hg1A 0.0847(6) 0.0389(4) 0.0537(4) -0.0061(4) -0.0062(4) 0.0069(4)
  S1A 0.093(4) 0.041(3) 0.032(2) -0.002(3) -0.006(2) 0.0000(19)
  O1A 0.041(6) 0.030(6) 0.027(5) -0.002(5) 0.003(4) -0.002(4)
  O2A 0.056(8) 0.031(6) 0.055(8) -0.001(6) 0.010(6) 0.008(6)
  O3A 0.043(6) 0.039(7) 0.056(7) -0.006(5) 0.011(5) -0.012(6)
  O4A 0.043(7) 0.054(8) 0.064(9) -0.007(6) 0.003(6) -0.004(7)
  O5A 0.079(10) 0.092(14) 0.084(12) 0.021(11) 0.036(9) 0.024(12)
  O6A 0.059(7) 0.049(7) 0.029(6) -0.014(6) -0.001(5) -0.004(5)
  O7A 0.104(12) 0.030(7) 0.060(9) 0.017(7) -0.007(9) -0.014(6)
  C1A 0.073(12) 0.030(8) 0.034(8) 0.010(9) 0.011(8) -0.001(7)
  C2A 0.054(10) 0.026(7) 0.036(8) 0.010(7) -0.008(8) -0.004(6)
  C3A 0.051(10) 0.039(9) 0.025(7) 0.000(7) 0.006(6) 0.004(7)
  C4A 0.042(9) 0.017(7) 0.048(10) -0.001(6) 0.001(7) 0.003(7)
  C5A 0.047(8) 0.031(8) 0.024(6) -0.001(8) 0.003(6) -0.001(6)
  C6A 0.037(8) 0.032(8) 0.024(7) 0.005(6) -0.003(6) -0.010(6)
  C7A 0.054(10) 0.036(9) 0.024(7) 0.004(7) -0.007(7) -0.008(6)
  C8A 0.086(14) 0.015(7) 0.050(11) -0.009(8) -0.007(10) -0.002(7)
  C9A 0.18(4) 0.046(17) 0.13(3) 0.01(2) -0.04(3) -0.006(19)
  C10A 0.067(13) 0.085(17) 0.033(10) -0.020(12) -0.002(9) -0.008(10)
  Hg1B 0.0732(5) 0.0374(4) 0.0521(4) -0.0051(4) 0.0059(3) 0.0066(3)
  S1B 0.069(3) 0.039(3) 0.032(2) 0.006(2) 0.001(2) -0.0010(18)
  O1B 0.045(6) 0.022(5) 0.034(6) -0.001(4) 0.005(5) -0.005(4)
  O2B 0.053(7) 0.032(7) 0.054(8) 0.015(6) 0.008(6) 0.012(6)
  O3B 0.037(6) 0.048(7) 0.047(6) -0.003(5) -0.003(5) -0.003(6)
  O4B 0.061(8) 0.033(7) 0.050(8) -0.001(6) 0.001(6) 0.007(6)
  O5B 0.057(7) 0.016(5) 0.098(11) -0.009(6) -0.011(7) 0.006(7)
  O6B 0.061(8) 0.051(8) 0.035(6) 0.008(6) -0.007(6) -0.011(5)
  O7B 0.091(10) 0.031(7) 0.059(9) -0.012(7) 0.004(8) -0.012(6)
  C1B 0.052(9) 0.032(9) 0.033(8) 0.001(7) 0.001(7) 0.003(7)
  C2B 0.047(9) 0.031(8) 0.034(8) -0.002(7) -0.003(7) -0.001(6)
  C3B 0.045(9) 0.029(8) 0.034(8) -0.006(7) 0.002(7) 0.001(6)
  C4B 0.039(8) 0.022(8) 0.048(9) 0.002(6) -0.002(7) 0.013(7)
  C5B 0.041(8) 0.036(9) 0.030(7) 0.005(7) 0.009(6) -0.003(6)
  C6B 0.044(9) 0.037(10) 0.026(8) -0.003(7) 0.009(6) -0.003(7)
  C7B 0.048(9) 0.038(9) 0.030(7) 0.002(7) 0.001(7) -0.010(6)
  C8B 0.086(14) 0.023(8) 0.037(9) -0.002(8) -0.006(9) 0.004(7)
  C9B 0.10(2) 0.061(18) 0.10(2) 0.000(15) 0.016(18) -0.011(16)
  C10B 0.044(11) 0.12(2) 0.048(12) 0.016(12) 0.004(9) 0.019(13)
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
  Hg1A C9A . 2.04(3) ?
  Hg1A S1A . 2.346(6) ?
  S1A C2A . 1.798(17) ?
  O1A C6A . 1.446(18) ?
  O1A C2A . 1.46(2) ?
  O2A C4A . 1.42(2) ?
  O2A H2OA . 0.82 ?
  O3A C5A . 1.43(2) ?
  O4A C1A . 1.32(2) ?
  O4A C10A . 1.42(3) ?
  O5A C1A . 1.19(3) ?
  O6A C7A . 1.41(2) ?
  O6A H6OA . 0.78 ?
  O7A C8A . 1.44(3) ?
  C1A C2A . 1.51(3) ?
  C2A C3A . 1.51(2) ?
  C3A C4A . 1.56(2) ?
  C3A H3A2 . 0.9700 ?
  C3A H3A3 . 0.9700 ?
  C4A C5A . 1.50(2) ?
  C4A H4A . 0.9800 ?
  C5A C6A . 1.54(2) ?
  C5A H5A . 0.9800 ?
  C6A C7A . 1.53(2) ?
  C6A H6A . 0.9800 ?
  C7A C8A . 1.51(2) ?
  C7A H7A . 0.9800 ?
  C8A H8A1 . 0.9700 ?
  C8A H8A2 . 0.9700 ?
  C9A H91A . 0.9600 ?
  C9A H92A . 0.9600 ?
  C9A H93A . 0.9600 ?
  C10A H10A . 0.9600 ?
  C10A H10B . 0.9600 ?
  C10A H10C . 0.9600 ?
  Hg1B C9B . 2.05(4) ?
  Hg1B S1B . 2.362(5) ?
  S1B C2B . 1.850(18) ?
  O1B C6B . 1.42(2) ?
  O1B C2B . 1.42(2) ?
  O2B C4B . 1.446(18) ?
  O2B H2OB . 0.83 ?
  O3B C5B . 1.43(2) ?
  O4B C1B . 1.30(2) ?
  O4B C10B . 1.40(3) ?
  O5B C1B . 1.207(9) ?
  O6B C7B . 1.44(2) ?
  O6B H6OB . 0.94 ?
  O7B C8B . 1.40(2) ?
  C1B C2B . 1.52(2) ?
  C2B C3B . 1.55(2) ?
  C3B C4B . 1.52(3) ?
  C3B H31B . 0.9700 ?
  C3B H32B . 0.9700 ?
  C4B C5B . 1.49(2) ?
  C4B H4B . 0.9800 ?
  C5B C6B . 1.48(2) ?
  C5B H5B . 0.9800 ?
  C6B C7B . 1.53(2) ?
  C6B H6B . 0.9800 ?
  C7B C8B . 1.50(2) ?
  C7B H7B . 0.9800 ?
  C8B H81 . 0.9700 ?
  C8B H82 . 0.9700 ?
  C9B H91B . 0.9600 ?
  C9B H92B . 0.9600 ?
  C9B H93B . 0.9600 ?
  C10B H101 . 0.9600 ?
  C10B H102 . 0.9600 ?
  C10B H103 . 0.9600 ?