#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008207.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_2008207
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_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(C H4 O), H2 O'
_chemical_formula_sum  'C26 H45 Hg2 I7 N8 O5 S2'
_chemical_formula_iupac
  '(C12 H18 N4 O S)(C12 H17 N4 O S) [Hg2 I7], 2C1 H4 O1, H2 O1'
_chemical_formula_weight  1903.33
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_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'
_cell_length_a  11.7970(10)
_cell_length_b  19.238(2)
_cell_length_c  22.012(4)
_cell_angle_alpha  90.00
_cell_angle_beta  98.570(10)
_cell_angle_gamma  90.00
_cell_volume  4939.9(11)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.559
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.053
_refine_ls_wR_factor_obs  0.131
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 0.67518(7) 0.37169(3) 0.34087(3) 0.0623(2) Uani d . 1 . Hg
  I1 0.5000 0.43733(9) 0.2500 0.0604(4) Uani d S 1 . I
  I2 0.71848(11) 0.48366(5) 0.42073(4) 0.0612(3) Uani d . 1 . I
  I3 0.83743(12) 0.32089(7) 0.27877(6) 0.0765(4) Uani d . 1 . I
  I4 0.57344(13) 0.27007(6) 0.40493(6) 0.0772(4) Uani d . 1 . I
  S1 0.3092(4) 0.4126(2) 0.3885(2) 0.0626(11) Uani d . 1 . S
  C2 0.3669(16) 0.4913(8) 0.3977(7) 0.055(4) Uani d . 1 . C
  H2 0.4438(16) 0.5006(8) 0.3962(7) 0.055 Uiso calc R 1 . H
  N3 0.2921(11) 0.5389(6) 0.4074(5) 0.041(3) Uani d . 1 . N
  C4 0.1811(13) 0.5128(8) 0.4112(6) 0.044(3) Uani d . 1 . C
  C5 0.1792(14) 0.4449(8) 0.4012(6) 0.049(4) Uani d . 1 . C
  C41 0.0885(14) 0.5604(9) 0.4229(7) 0.056(4) Uani d . 1 . C
  H41A 0.053(5)  0.580(4)  0.3847(9) 0.056 Uiso calc R 1 . H
  H41B 0.1201(17) 0.597(3)  0.450(3)  0.056 Uiso calc R 1 . H
  H41C 0.033(4)  0.5352(12) 0.442(4)  0.056 Uiso calc R 1 . H
  C51 0.0783(15) 0.3958(8) 0.4015(7) 0.055(4) Uani d . 1 . C
  H51A 0.0759(15) 0.3633(8) 0.3676(7) 0.055 Uiso calc R 1 . H
  H51B 0.0075(15) 0.4223(8) 0.3955(7) 0.055 Uiso calc R 1 . H
  C52 0.0872(16) 0.3551(10) 0.4623(8) 0.070(5) Uani d . 1 . C
  H52A 0.0902(16) 0.3876(10) 0.4962(8) 0.070 Uiso calc R 1 . H
  H52B 0.0195(16) 0.3264(10) 0.4619(8) 0.070 Uiso calc R 1 . H
  O53 0.1847(11) 0.3132(5) 0.4709(5) 0.063(3) Uani d . 1 . O
  C35 0.3212(14) 0.6148(7) 0.4181(6) 0.046(4) Uani d . 1 . C
  H35A 0.2633(14) 0.6427(7) 0.3934(6) 0.046 Uiso calc R 1 . H
  H35B 0.3188(14) 0.6258(7) 0.4609(6) 0.046 Uiso calc R 1 . H
  N1' 0.6259(12) 0.6695(6) 0.4354(5) 0.048(3) Uani d . 1 . N
  C2' 0.6458(14) 0.6707(7) 0.3757(6) 0.043(3) Uani d . 1 . C
  N3' 0.5638(11) 0.6547(6) 0.3313(5) 0.046(3) Uani d . 1 . N
  C4' 0.4587(12) 0.6371(7) 0.3438(6) 0.040(3) Uani d . 1 . C
  C5' 0.4343(13) 0.6338(7) 0.4032(5) 0.040(3) Uani d . 1 . C
  C6' 0.5227(15) 0.6496(8) 0.4476(7) 0.055(4) Uani d . 1 . C
  H6' 0.5113(15) 0.6466(8) 0.4885(7) 0.055 Uiso calc R 1 . H
  C2'1 0.7631(15) 0.6892(10) 0.3626(8) 0.065(5) Uani d . 1 . C
  H2'1 0.805(3)  0.6475(10) 0.357(4)  0.065 Uiso calc R 1 . H
  H2'2 0.803(3)  0.716(4)  0.396(2)  0.065 Uiso calc R 1 . H
  H2'3 0.7566(15) 0.717(4)  0.326(3)  0.065 Uiso calc R 1 . H
  N4'1 0.3803(11) 0.6243(7) 0.2944(5) 0.055(3) Uani d . 1 . N
  H4'1 0.3986(11) 0.6276(7) 0.2581(5) 0.055 Uiso calc R 1 . H
  H4'2 0.3116(11) 0.6128(7) 0.2990(5) 0.055 Uiso calc R 1 . H
  OW 0.5000 0.1986(12) 0.2500 0.107(7) Uani d S 1 . O
  O1 0.1511(12) 0.5848(8) 0.2795(6) 0.084(4) Uani d . 1 . O
  H1 0.0909(12) 0.6065(8) 0.2713(6) 0.084 Uiso calc R 1 . H
  C1 0.150(3)  0.5264(14) 0.2391(11) 0.116(9) Uani d . 1 . C
  H1A 0.185(11)  0.539(3)  0.204(3)  0.116 Uiso calc R 1 . H
  H1B 0.072(3)  0.512(5)  0.226(5)  0.116 Uiso calc R 1 . H
  H1C 0.192(10)  0.489(3)  0.260(2)  0.116 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
  Hg 0.0706(5) 0.0544(4) 0.0642(4) -0.0066(4) 0.0179(3) -0.0122(3)
  I1 0.0546(9) 0.0788(10) 0.0449(7) 0.000 -0.0021(7) 0.000
  I2 0.0820(8) 0.0527(6) 0.0454(5) -0.0052(6) -0.0017(5) -0.0106(4)
  I3 0.0652(8) 0.0833(8) 0.0819(8) 0.0111(7) 0.0139(7) -0.0247(7)
  I4 0.0968(10) 0.0526(6) 0.0898(9) -0.0019(7) 0.0388(8) 0.0024(6)
  S1 0.054(3) 0.044(2) 0.090(3) -0.001(2) 0.013(2) -0.002(2)
  C2 0.061(11) 0.054(9) 0.055(9) -0.010(9) 0.026(8) 0.008(7)
  N3 0.043(7) 0.045(6) 0.038(6) 0.004(6) 0.014(5) -0.002(5)
  C4 0.048(9) 0.050(8) 0.032(7) -0.004(8) 0.004(6) -0.002(6)
  C5 0.051(9) 0.053(9) 0.040(7) 0.001(8) -0.003(7) 0.007(6)
  C41 0.050(10) 0.061(10) 0.057(9) 0.001(9) 0.007(8) 0.012(8)
  C51 0.064(11) 0.048(8) 0.049(8) -0.005(9) -0.007(8) 0.003(7)
  C52 0.063(12) 0.090(13) 0.062(10) -0.025(12) 0.025(9) -0.008(10)
  O53 0.064(8) 0.046(6) 0.074(7) -0.007(6) -0.010(6) 0.001(5)
  C35 0.063(10) 0.037(7) 0.040(7) -0.014(7) 0.012(7) -0.004(6)
  N1' 0.059(8) 0.049(7) 0.036(6) 0.001(7) 0.004(6) -0.017(5)
  C2' 0.060(10) 0.039(7) 0.029(6) -0.008(7) 0.006(7) -0.009(5)
  N3' 0.049(8) 0.048(7) 0.040(6) -0.012(6) -0.002(6) 0.001(5)
  C4' 0.039(8) 0.030(6) 0.049(8) -0.005(7) 0.000(7) -0.004(6)
  C5' 0.059(9) 0.034(7) 0.028(6) 0.007(7) 0.006(6) -0.006(5)
  C6' 0.062(11) 0.064(10) 0.045(8) -0.016(9) 0.024(8) -0.012(7)
  C2'1 0.059(11) 0.072(11) 0.068(10) -0.024(10) 0.020(9) -0.012(9)
  N4'1 0.042(7) 0.080(9) 0.043(6) -0.001(8) 0.008(6) 0.005(6)
  OW 0.084(15) 0.104(16) 0.126(17) 0.000 -0.011(14) 0.000
  O1 0.073(9) 0.104(10) 0.072(8) 0.009(9) 0.001(7) 0.007(8)
  C1 0.11(2)  0.13(2)  0.102(17) -0.001(19) 0.006(16) -0.027(16)
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 I1 . 2.9385(11) yes
  Hg I2 . 2.7792(12) yes
  Hg I3 . 2.6956(14) yes
  Hg I4 . 2.7848(14) yes
  I1 Hg 2_655 2.9385(11) ?
  S1 C2 . 1.66(2) ?
  S1 C5 . 1.72(2) ?
  C2 N3 . 1.31(2) ?
  C2 H2 . 0.93 ?
  N3 C4 . 1.42(2) ?
  N3 C35 . 1.51(2) ?
  C4 C5 . 1.32(2) ?
  C4 C41 . 1.48(2) ?
  C5 C51 . 1.52(2) ?
  C41 H41A . 0.96 ?
  C41 H41B . 0.96 ?
  C41 H41C . 0.96 ?
  C51 C52 . 1.54(2) ?
  C51 H51A . 0.97 ?
  C51 H51B . 0.97 ?
  C52 O53 . 1.40(2) ?
  C52 H52A . 0.97 ?
  C52 H52B . 0.97 ?
  C35 C5' . 1.47(2) ?
  C35 H35A . 0.97 ?
  C35 H35B . 0.97 ?
  N1' C2' . 1.37(2) yes
  N1' C6' . 1.34(2) yes
  C2' N3' . 1.31(2) yes
  C2' C2'1 . 1.50(2) ?
  N3' C4' . 1.35(2) yes
  C4' N4'1 . 1.34(2) yes
  C4' C5' . 1.38(2) yes
  C5' C6' . 1.35(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 ?
  O1 C1 . 1.43(2) ?
  O1 H1 . 0.82 ?
  C1 H1A . 0.96 ?
  C1 H1B . 0.96 ?
  C1 H1C . 0.96 ?