#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/82/2008206.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2008206
loop_
_publ_author_name
'Hu, Ning-Hai'
'Liu, Yong-Sheng'
'Aoki, Katsuyuki'
_publ_section_title
;
 Interactions of thiamine with anions: (Hthiamine)(thiamine)
 heptaiododimercurate dihydrate and its dimethanol monohydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              304
_journal_page_last               308
_journal_paper_doi               10.1107/S0108270198013407
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac
'(C12 H18 N4 O S)(C12 H17 N4 O S) [Hg2 I7], 2H2 O'
_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_weight         1857.26
_chemical_name_systematic
;{3-[(1-protonated-4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-
methylthiazolium}{3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-
(2-hydroxyethyl)-4-methylthiazolium}
 heptaiododimercurate dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXTL
_cell_angle_alpha                96.860(10)
_cell_angle_beta                 108.997(7)
_cell_angle_gamma                96.590(10)
_cell_formula_units_Z            1
_cell_length_a                   9.2570(10)
_cell_length_b                   10.947(3)
_cell_length_c                   11.9110(10)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.0
_cell_measurement_theta_min      5.0
_cell_volume                     1117.8(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994b)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1994a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m/E four-circle'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_av_sigmaI/netI    0.1016
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4856
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.823
_exptl_absorpt_correction_T_max  0.507
_exptl_absorpt_correction_T_min  0.170
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_diffrn    2.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             834
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.96
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.870
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment
;
refxyz except the H atoms on OW,O53,C52 and N1', which are not
included in refinements
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3912
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.871
_refine_ls_restrained_S_obs      0.926
_refine_ls_R_factor_all          0.101
_refine_ls_R_factor_obs          0.042
_refine_ls_shift/esd_max         -0.008
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
w = exp[3.00(sin\q/\l)^2^]/[\s^2^(Fo^2^)+(0.10P)^2^]
where P = 0.33Fo^2^ + 0.67Fc^2^
;
_refine_ls_wR_factor_all         0.147
_refine_ls_wR_factor_obs         0.108
_reflns_number_observed          1953
_reflns_number_total             3912
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bm1259.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2008206
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
I3 Hg I4 . 116.03(5) yes
I2 Hg I3 . 112.26(10) yes
I2 Hg I4 . 114.96(10) yes
I3 Hg I2' . 122.9(3) ?
I4 Hg I2' . 105.0(3) ?
I1 Hg I3 . 107.10(4) yes
I1 Hg I4 . 105.17(3) yes
I1 Hg I2 . 99.24(12) yes
I2' Hg I1 . 97.9(4) ?
Hg I1 Hg 2_656 180.0 ?
C2 S1 C5 . 89.9(9) ?
N3 C2 S1 . 112.1(12) ?
N3 C2 H2 . 123.9(9) ?
S1 C2 H2 . 123.9(6) ?
C2 N3 C4 . 114.7(13) ?
C2 N3 C35 . 123.2(12) ?
C4 N3 C35 . 122.1(13) ?
C5 C4 N3 . 110.8(15) ?
C5 C4 C41 . 128.9(15) ?
N3 C4 C41 . 120.3(15) ?
C4 C5 C51 . 128.0(19) ?
C4 C5 S1 . 112.5(12) ?
C51 C5 S1 . 119.3(17) ?
C4 C41 H41A . 109.5(10) ?
C4 C41 H41B . 109.5(9) ?
H41A C41 H41B . 109.5 ?
C4 C41 H41C . 109.5(10) ?
H41A C41 H41C . 109.5 ?
H41B C41 H41C . 109.5 ?
C52 C51 C5 . 119.(2) ?
C52 C51 H51A . 107.7(18) ?
C5 C51 H51A . 107.7(13) ?
C52 C51 H51B . 107.7(17) ?
C5 C51 H51B . 107.7(13) ?
H51A C51 H51B . 107.1 ?
O53 C52 C51 . 118.(3) ?
C51 C52 O53' . 104.(4) ?
C5' C35 N3 . 116.4(12) ?
C5' C35 H35A . 108.2(8) ?
N3 C35 H35A . 108.2(7) ?
C5' C35 H35B . 108.2(7) ?
N3 C35 H35B . 108.2(7) ?
H35A C35 H35B . 107.3 ?
C6' N1' C2' . 117.1(11) yes
N3' C2' N1' . 123.9(13) yes
N3' C2' C2'1 . 118.1(12) ?
N1' C2' C2'1 . 118.0(11) ?
C2' N3' C4' . 118.6(12) yes
N4'1 C4' N3' . 115.8(12) yes
N4'1 C4' C5' . 123.0(12) yes
N3' C4' C5' . 121.1(11) yes
C6' C5' C4' . 114.2(12) yes
C6' C5' C35 . 122.2(12) ?
C4' C5' C35 . 123.6(11) ?
N1' C6' C5' . 124.7(12) yes
N1' C6' H6' . 117.6(7) ?
C5' C6' H6' . 117.6(8) ?
C2' C2'1 H2'1 . 109.5(10) ?
C2' C2'1 H2'2 . 109.5(8) ?
H2'1 C2'1 H2'2 . 109.5 ?
C2' C2'1 H2'3 . 109.5(8) ?
H2'1 C2'1 H2'3 . 109.47(5) ?
H2'2 C2'1 H2'3 . 109.47(7) ?
C4' N4'1 H4'1 . 120.0(8) ?
C4' N4'1 H4'2 . 120.0(8) ?
H4'1 N4'1 H4'2 . 120.0 ?
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 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C2 H2 I2 . 0.93 3.04 3.89(2) 152
C2 H2 I2' . 0.93 3.10 3.88(3) 143
N4'1 H4'1 N3' 2_566 0.86 2.22 3.06(2) 168
N4'1 H4'2 OW . 0.86 2.27 3.02(2) 147
O53 . I2 2_666 . . 3.47(3) .
OW . O53 1_455 . . 3.13(4) .
OW . O53' 2_665 . . 3.06(6) .
N1' . N1' 2_556 . . 2.85(2) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
S1 C5 C51 C52 -95.(3)
C5 C51 C52 O53 62.(4)
C5 C51 C52 O53' 158.(3)
C2 N3 C35 C5' 2.8(18)
N3 C35 C5' C4' 90.6(16)
