Interactions of thiamine with anions: (Hthiamine)(thiamine) heptaiododimercurate dihydrate and its dimethanol monohydrate
Hu, Ning-Hai; Liu, Yong-Sheng; Aoki, Katsuyuki; Acta Crystallographica Section C 55 (1999) 304–308; doi:10.1107/S0108270198013407

data_2008206
_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       '\w 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 
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_cod_database_code               2008206