#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008206.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_2008206
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  304
_journal_page_last  308
_publ_section_title
;
Interactions of thiamine with anions: (Hthiamine)(thiamine)
heptaiododimercurate dihydrate and its dimethanol monohydrate
;
loop_
_publ_author_name
  'Hu, Ning-Hai'
  'Liu, Yong-Sheng'
  'Aoki, Katsuyuki'
_chemical_formula_moiety
  'C12 H18 N4 O S 2+, C12 H17 N4 O S 1+, Hg2 I7 3-, 2(H2 O)'
_chemical_formula_sum  'C24 H39 Hg2 I7 N8 O4 S2'
_chemical_formula_iupac  '(C12 H18 N4 O S)(C12 H17 N4 O S) [Hg2 I7], 2H2 O'
_chemical_formula_weight  1857.26
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  9.2570(10)
_cell_length_b  10.947(3)
_cell_length_c  11.9110(10)
_cell_angle_alpha  96.860(10)
_cell_angle_beta  108.997(7)
_cell_angle_gamma  96.590(10)
_cell_volume  1117.8(3)
_cell_formula_units_Z  1
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.759
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.042
_refine_ls_wR_factor_obs  0.108
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Hg 0.53209(8) 0.12449(6) 0.74452(7) 0.0719(3) Uani d . 1 . Hg
  I1 0.5 0 0.5 0.0736(5) Uani d S 1 . I
  I2 0.4945(5) 0.3608(5) 0.6968(5) 0.0861(12) Uani d P 0.75 . I
  I2' 0.5558(15) 0.3745(15) 0.7018(18) 0.088(4) Uani d P 0.25 . I
  I3 0.29746(15) 0.01328(12) 0.80090(13) 0.0867(4) Uani d . 1 . I
  I4 0.82337(13) 0.10312(12) 0.88799(10) 0.0728(3) Uani d . 1 . I
  S1 0.6042(5) 0.3029(5) 0.3443(5) 0.089(2) Uani d . 1 . S
  C2 0.4275(19) 0.2849(14) 0.3542(16) 0.064(4) Uani d . 1 . C
  H2 0.4086(19) 0.2831(14) 0.4262(16) 0.064 Uiso calc R 1 . H
  N3 0.3188(14) 0.2736(9) 0.2493(11) 0.050(3) Uani d . 1 . N
  C4 0.372(2) 0.2815(12) 0.1543(14) 0.057(4) Uani d . 1 . C
  C5 0.524(2) 0.2977(13) 0.1918(16) 0.069(5) Uani d . 1 . C
  C41 0.259(3) 0.2772(18) 0.0289(15) 0.095(6) Uani d . 1 . C
  H41A 0.193(9)  0.338(7)  0.031(2)  0.095 Uiso calc R 1 . H
  H41B 0.197(9)  0.196(4)  0.000(4)  0.095 Uiso calc R 1 . H
  H41C 0.315(3)  0.295(10)  -0.024(3)  0.095 Uiso calc R 1 . H
  C51 0.628(3) 0.305(2) 0.117(3) 0.124(9) Uani d . 1 . C
  H51A 0.721(3)  0.272(2)  0.158(3)  0.124 Uiso calc R 1 . H
  H51B 0.575(3)  0.249(2)  0.041(3)  0.124 Uiso calc R 1 . H
  C52 0.676(3) 0.421(3) 0.091(3) 0.143(11) Uani d D 1 . C
  O53 0.764(3) 0.513(3) 0.186(3) 0.134(9) Uiso d PD 0.65 . O
  O53' 0.812(6) 0.406(5) 0.065(5) 0.140(17) Uiso d P 0.35 . O
  C35 0.1497(17) 0.2484(12) 0.2314(12) 0.053(4) Uani d . 1 . C
  H35A 0.1011(17) 0.3131(12) 0.1918(12) 0.053 Uiso calc R 1 . H
  H35B 0.1050(17) 0.1698(12) 0.1771(12) 0.053 Uiso calc R 1 . H
  N1' 0.0462(13) 0.1208(9) 0.4775(11) 0.049(3) Uani d . 1 . N
  C2' 0.0130(16) 0.2223(12) 0.5315(13) 0.051(3) Uani d . 1 . C
  N3' 0.0299(13) 0.3335(11) 0.5010(11) 0.053(3) Uani d . 1 . N
  C4' 0.0836(14) 0.3465(11) 0.4088(12) 0.045(3) Uani d . 1 . C
  C5' 0.1093(15) 0.2425(11) 0.3408(12) 0.044(3) Uani d . 1 . C
  C6' 0.0875(17) 0.1322(12) 0.3822(14) 0.056(4) Uani d . 1 . C
  H6' 0.1029(17) 0.0605(12) 0.3402(14) 0.056 Uiso calc R 1 . H
  C2'1 -0.043(2) 0.2099(14) 0.6323(17) 0.076(5) Uani d . 1 . C
  H2'1 0.044(2)  0.225(8)  0.7063(18) 0.076 Uiso calc R 1 . H
  H2'2 -0.098(9)  0.127(3)  0.621(4)  0.076 Uiso calc R 1 . H
  H2'3 -0.110(8)  0.269(6)  0.636(5)  0.076 Uiso calc R 1 . H
  N4'1 0.1005(16) 0.4610(10) 0.3836(12) 0.067(4) Uani d . 1 . N
  H4'1 0.0779(16) 0.5213(10) 0.4247(12) 0.067 Uiso calc R 1 . H
  H4'2 0.1341(16) 0.4750(10) 0.3262(12) 0.067 Uiso calc R 1 . H
  OW 0.081(3) 0.5321(17) 0.1420(16) 0.150(7) 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
  Hg 0.0790(5) 0.0654(4) 0.0768(5) 0.0152(3) 0.0323(4) 0.0139(3)
  I1 0.1304(14) 0.0522(8) 0.0431(8) 0.0216(8) 0.0365(9) 0.0006(6)
  I2 0.126(3) 0.049(2) 0.0789(15) 0.025(2) 0.028(2) 0.0047(13)
  I2' 0.123(10) 0.034(3) 0.119(7) -0.004(6) 0.067(8) 0.006(3)
  I3 0.0842(8) 0.0828(8) 0.1024(10) 0.0094(6) 0.0494(7) 0.0060(7)
  I4 0.0693(7) 0.0941(8) 0.0583(7) 0.0190(6) 0.0248(5) 0.0116(6)
  S1 0.073(3) 0.109(4) 0.118(4) 0.034(3) 0.056(3) 0.057(3)
  C2 0.081(11) 0.056(9) 0.072(11) 0.023(8) 0.044(10) 0.018(8)
  N3 0.074(8) 0.028(5) 0.067(8) 0.017(5) 0.041(7) 0.017(5)
  C4 0.087(11) 0.038(7) 0.064(10) 0.006(7) 0.053(9) -0.002(7)
  C5 0.101(13) 0.043(8) 0.090(12) 0.015(8) 0.067(11) 0.019(8)
  C41 0.139(17) 0.085(13) 0.059(11) -0.025(12) 0.053(12) -0.009(9)
  C51 0.17(2)  0.108(18) 0.16(2)  0.023(16) 0.14(2)  0.039(16)
  C52 0.12(2)  0.18(3)  0.15(2)  -0.021(18) 0.100(19) -0.02(2)
  C35 0.082(10) 0.041(7) 0.040(7) 0.002(7) 0.029(7) 0.005(6)
  N1' 0.067(7) 0.032(6) 0.060(7) 0.008(5) 0.038(6) 0.012(5)
  C2' 0.062(9) 0.035(7) 0.064(9) 0.008(6) 0.032(7) 0.013(6)
  N3' 0.063(7) 0.055(7) 0.065(8) 0.018(6) 0.047(6) 0.018(6)
  C4' 0.047(7) 0.042(7) 0.055(8) 0.018(6) 0.027(7) 0.013(6)
  C5' 0.054(8) 0.038(7) 0.045(7) 0.007(6) 0.025(6) 0.010(6)
  C6' 0.080(10) 0.028(6) 0.073(10) 0.017(6) 0.040(8) 0.010(6)
  C2'1 0.118(14) 0.048(8) 0.099(13) 0.038(9) 0.074(12) 0.030(9)
  N4'1 0.118(11) 0.036(6) 0.077(9) 0.022(6) 0.065(8) 0.027(6)
  OW 0.215(19) 0.122(13) 0.123(14) -0.019(13) 0.086(14) 0.028(11)
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 I3 . 2.6811(15) yes
  Hg I4 . 2.7361(13) yes
  Hg I2 . 2.751(5) yes
  Hg I2' . 2.84(2) ?
  Hg I1 . 2.9705(8) yes
  I1 Hg 2_656 2.9705(8) ?
  S1 C2 . 1.67(2) ?
  S1 C5 . 1.71(2) ?
  C2 N3 . 1.31(2) ?
  C2 H2 . 0.93 ?
  N3 C4 . 1.38(2) ?
  N3 C35 . 1.50(2) ?
  C4 C5 . 1.31(2) ?
  C4 C41 . 1.51(2) ?
  C5 C51 . 1.52(2) ?
  C41 H41A . 0.96 ?
  C41 H41B . 0.96 ?
  C41 H41C . 0.96 ?
  C51 C52 . 1.40(4) ?
  C51 H51A . 0.97 ?
  C51 H51B . 0.97 ?
  C52 O53 . 1.37(2) ?
  C52 O53' . 1.41(6) ?
  C35 C5' . 1.47(2) ?
  C35 H35A . 0.97 ?
  C35 H35B . 0.97 ?
  N1' C6' . 1.33(2) yes
  N1' C2' . 1.33(2) yes
  C2' N3' . 1.32(2) yes
  C2' C2'1 . 1.47(2) ?
  N3' C4' . 1.36(2) yes
  C4' N4'1 . 1.33(2) yes
  C4' C5' . 1.41(2) yes
  C5' C6' . 1.38(2) yes
  C6' H6' . 0.93 ?
  C2'1 H2'1 . 0.96 ?
  C2'1 H2'2 . 0.96 ?
  C2'1 H2'3 . 0.96 ?
  N4'1 H4'1 . 0.86 ?
  N4'1 H4'2 . 0.86 ?