Anion coordination and molecular assembly in C2-substituted thiamine‒anion systems: effects of the anion and molecular conformation
Hu, Ning-Hai; Norifusa, Toshio; Aoki, Katsuyuki; Dalton Transactions  (2003) 335–; doi:10.1039/b206765j

data_7012012
_publ_section_title
;
 Anion coordination and molecular assembly in C2-substituted
 thiamine--anion systems: effects of the anion and molecular
 conformation
;
_journal_issue                   3
_journal_name_full               'Dalton Transactions'
_journal_page_first              335
_journal_paper_doi               10.1039/b206765j
_journal_year                    2003
_chemical_compound_source
;
Crystallization from a solution of 2-(\a-hydroxyethyl)thiamine
hydrochloride and K2HgI4 in methanol and water.
;
_chemical_formula_sum            'C14 H24 Hg I4 N4 O3 S'
_chemical_formula_weight         1036.62
_chemical_name_common            (2-(\a-hydroxyethyl)thiamine)(HgI4).H2O
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.637(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.109(2)
_cell_length_b                   20.755(3)
_cell_length_c                   12.601(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.01
_cell_measurement_theta_min      14.88
_cell_volume                     2641.0(8)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Rigaku AFC7R diffractometer'
_diffrn_measurement_method       '\w-2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         '18kW rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0083
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6734
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.602
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.296
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.836
_refine_diff_density_min         -1.746
_refine_diff_density_rms         0.188
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         6068
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0747P)^2^+6.7730P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1405
_reflns_number_gt                4237
_reflns_number_total             6068
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b206765j.txt
_cod_data_source_block           (het)(HgI4).H2O(2)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_cell_volume        2641.1(8)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7012012