The Reaction of Dimethyltin(IV) Dichloride with Thiamine Diphosphate (H2TDP): Synthesis and Structure of [SnMe2(HTDP)(H2O)]Cl.H2O, and Possibility of a Hitherto Unsuspected Role of the Metal Cofactor in the Mechanism of Vitamin-B1-Dependent Enzymes
José S. Casas; Eduardo E. Castellano; María D. Couce; Javier Ellena; Agustín Sánchez; José L. Sánchez; José Sordo; Carmen Taboada; Inorganic Chemistry 43 (2004) 1957–1963; doi:10.1021/ic0351141

data_4310721
_publ_section_title
;
 The Reaction of Dimethyltin(IV) Dichloride with Thiamine Diphosphate
 (H2TDP): Synthesis and Structure of [SnMe2(HTDP)(H2O)]Cl.H2O, and
 Possibility of a Hitherto Unsuspected Role of the Metal Cofactor in the
 Mechanism of Vitamin-B1-Dependent Enzymes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1957
_journal_page_last               1963
_journal_paper_doi               10.1021/ic0351141
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C14 H23 N4 O7 P2 S Sn, 2(H2 O), Cl'
_chemical_formula_sum            'C14 H27 Cl N4 O9 P2 S Sn'
_chemical_formula_weight         643.54
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.2209(4)
_cell_length_b                   8.8241(2)
_cell_length_c                   24.1119(6)
_cell_measurement_temperature    296(2)
_cell_volume                     4727.85(18)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\f scans and \w scans winth \k offsets'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1052
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            50196
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.470
_exptl_absorpt_correction_T_max  0.9712
_exptl_absorpt_correction_T_min  0.8206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4166
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.298
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+3.2154P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                2871
_reflns_number_total             4166
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0351141si20030922_011357.cif
_cod_data_source_block           SnMe2(HTDP)(H2O)]Cl.H2O
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               4310721