#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:04:16 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179824 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/20/7012011.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_7012011
loop_
_publ_author_name
'Hu, Ning-Hai'
'Norifusa, Toshio'
'Aoki, Katsuyuki'
_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-(α-hydroxyethyl)thiamine
hydrochloride and PtCl4 in methanol and water.
;
_chemical_formula_sum            'C14 H26 Cl6 N4 O4 Pt S'
_chemical_formula_weight         754.24
_chemical_name_common            (2-(α-hydroxyethyl)thiamine)(PtCl6).2H2O
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 105.87(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.022(5)
_cell_length_b                   11.702(2)
_cell_length_c                   21.519(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.02
_cell_measurement_theta_min      14.87
_cell_volume                     5092(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Rigaku AFC7R diffractometer'
_diffrn_measurement_method       'ω-2θ 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  0.0100
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6430
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.251
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.968
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.086
_refine_diff_density_min         -0.978
_refine_diff_density_rms         0.115
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         5871
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[σ²(Fo²)+(0.0481P)²+20.2309P] where 
P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0932
_reflns_number_gt                4578
_reflns_number_total             5871
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b206765j.txt
_cod_data_source_block           (het)(PtCl6).2H2O(1)
_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        5091.9(19)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7012011
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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt 0.172250(10) 0.567277(19) -0.121490(10) 0.04148(8) Uani 1 1 d . . .
Cl1 Cl 0.19538(8) 0.75515(13) -0.08876(7) 0.0548(4) Uani 1 1 d . . .
Cl2 Cl 0.22347(8) 0.50448(16) -0.01755(7) 0.0599(4) Uani 1 1 d . . .
Cl3 Cl 0.27234(8) 0.55691(16) -0.14632(9) 0.0638(4) Uani 1 1 d . . .
Cl4 Cl 0.12102(9) 0.63071(16) -0.22520(7) 0.0641(4) Uani 1 1 d . . .
Cl5 Cl 0.07116(7) 0.57961(15) -0.09771(9) 0.0607(4) Uani 1 1 d . . .
Cl6 Cl 0.14794(8) 0.37995(14) -0.15408(8) 0.0580(4) Uani 1 1 d . . .
S1 S 0.22745(10) 0.32247(18) 0.13591(11) 0.0800(6) Uani 1 1 d . . .
C2 C 0.1557(3) 0.3923(6) 0.1251(4) 0.0656(18) Uani 1 1 d D . .
N3 N 0.1637(2) 0.4930(4) 0.1540(2) 0.0489(11) Uani 1 1 d . . .
C4 C 0.2289(3) 0.5193(6) 0.1856(3) 0.0525(14) Uani 1 1 d . . .
C5 C 0.2694(3) 0.4308(7) 0.1780(3) 0.071(2) Uani 1 1 d . . .
C21 C 0.0906(4) 0.3393(7) 0.0881(6) 0.104(3) Uani 1 1 d D . .
O21 O 0.0869(11) 0.2222(12) 0.0964(12) 0.135(10) Uiso 0.42(3) 1 d PD . .
O21' O 0.1098(10) 0.2210(11) 0.0719(10) 0.166(9) Uiso 0.58(3) 1 d PD . .
C22 C 0.0620(4) 0.3984(10) 0.0285(4) 0.112(4) Uani 1 1 d D . .
C41 C 0.2451(4) 0.6290(7) 0.2197(3) 0.0649(18) Uani 1 1 d . . .
H41A H 0.2234 0.6337 0.2535 0.078 Uiso 1 1 calc R . .
H41B H 0.2304 0.6907 0.1897 0.078 Uiso 1 1 calc R . .
H41C H 0.2921 0.6344 0.2380 0.078 Uiso 1 1 calc R . .
C51 C 0.3438(3) 0.4282(8) 0.2064(4) 0.078(2) Uani 1 1 d . . .
H51A H 0.3569 0.4878 0.2386 0.094 Uiso 1 1 calc R . .
H51B H 0.3568 0.3552 0.2274 0.094 Uiso 1 1 calc R . .
C52 C 0.3780(4) 0.4456(8) 0.1544(5) 0.084(2) Uani 1 1 d . . .
H52A H 0.3649 0.3851 0.1227 0.101 Uiso 1 1 calc R . .
H52B H 0.3634 0.5175 0.1328 0.101 Uiso 1 1 calc R . .
O53 O 0.4457(3) 0.4466(5) 0.1771(4) 0.095(2) Uani 1 1 d . . .
C35' C 0.1084(3) 0.5679(5) 0.1565(3) 0.0512(14) Uani 1 1 d . . .
H35A H 0.1149 0.5950 0.2003 0.061 Uiso 1 1 calc R . .
H35B H 0.0676 0.5244 0.1445 0.061 Uiso 1 1 calc R . .
N1' N 0.1276(2) 0.7711(4) 0.0288(2) 0.0486(11) Uani 1 1 d . . .
H1' H 0.1475 0.7746 -0.0011 0.058 Uiso 1 1 calc R . .
C2' C 0.0900(3) 0.8595(5) 0.0373(3) 0.0478(13) Uani 1 1 d . . .
N3' N 0.0569(2) 0.8562(4) 0.0804(2) 0.0479(11) Uani 1 1 d . . .
C4' C 0.0606(3) 0.7623(5) 0.1175(3) 0.0426(12) Uani 1 1 d . . .
C5' C 0.1024(3) 0.6690(5) 0.1118(3) 0.0431(12) Uani 1 1 d . . .
C6' C 0.1347(3) 0.6771(5) 0.0662(3) 0.0494(13) Uani 1 1 d . . .
H6' H 0.1620 0.6178 0.0604 0.059 Uiso 1 1 calc R . .
C2'1 C 0.0885(4) 0.9621(7) -0.0036(4) 0.070(2) Uani 1 1 d . . .
H2'1 H 0.0724 1.0262 0.0154 0.084 Uiso 1 1 calc R . .
H2'2 H 0.0599 0.9483 -0.0460 0.084 Uiso 1 1 calc R . .
H2'3 H 0.1324 0.9782 -0.0065 0.084 Uiso 1 1 calc R . .
N4'1 N 0.0252(2) 0.7623(5) 0.1592(2) 0.0562(13) Uani 1 1 d . . .
H4'1 H 0.0011 0.8205 0.1618 0.067 Uiso 1 1 calc R . .
H4'2 H 0.0262 0.7041 0.1838 0.067 Uiso 1 1 calc R . .
OW1 O 0.0000 0.5849(5) 0.2500 0.0545(14) Uani 1 2 d S . .
OW2 O 0.0173(5) 0.1728(8) 0.3128(7) 0.150(6) Uani 0.706(12) 1 d P . .
OW3 O 0.0721(11) 0.0799(14) 0.1524(10) 0.081(7) Uani 0.294(12) 1 d P . .
OW4 O 0.1744(11) 0.2193(15) -0.0108(10) 0.167(8) Uani 0.4998(15) 1 d P . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl3 Pt Cl6 91.14(6) . . ?
Cl3 Pt Cl4 90.39(7) . . ?
Cl6 Pt Cl4 90.32(6) . . ?
Cl3 Pt Cl1 89.51(6) . . ?
Cl6 Pt Cl1 179.34(5) . . ?
Cl4 Pt Cl1 89.57(6) . . ?
Cl3 Pt Cl2 89.68(7) . . ?
Cl6 Pt Cl2 89.88(6) . . ?
Cl4 Pt Cl2 179.78(6) . . ?
Cl1 Pt Cl2 90.23(6) . . ?
Cl3 Pt Cl5 179.18(7) . . ?
Cl6 Pt Cl5 89.20(6) . . ?
Cl4 Pt Cl5 88.86(7) . . ?
Cl1 Pt Cl5 90.15(6) . . ?
Cl2 Pt Cl5 91.07(6) . . ?
C5 S1 C2 91.5(3) . . ?
N3 C2 C21 126.3(6) . . ?
N3 C2 S1 112.1(5) . . ?
C21 C2 S1 121.6(5) . . ?
C2 N3 C4 114.2(5) . . ?
C2 N3 C35' 123.4(5) . . ?
C4 N3 C35' 122.3(5) . . ?
C5 C4 N3 109.5(6) . . ?
C5 C4 C41 130.5(7) . . ?
N3 C4 C41 120.0(6) . . ?
C4 C5 C51 124.7(8) . . ?
C4 C5 S1 112.7(5) . . ?
C51 C5 S1 122.6(6) . . ?
O21 C21 C22 124.4(11) . . ?
C22 C21 O21' 107.9(11) . . ?
O21 C21 C2 114.3(10) . . ?
C22 C21 C2 111.7(8) . . ?
O21' C21 C2 103.6(9) . . ?
C4 C41 H41A 109.5 . . ?
C4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C52 C51 C5 110.4(6) . . ?
C52 C51 H51A 109.6 . . ?
C5 C51 H51A 109.6 . . ?
C52 C51 H51B 109.6 . . ?
C5 C51 H51B 109.6 . . ?
H51A C51 H51B 108.1 . . ?
O53 C52 C51 113.4(7) . . ?
O53 C52 H52A 108.9 . . ?
C51 C52 H52A 108.9 . . ?
O53 C52 H52B 108.9 . . ?
C51 C52 H52B 108.9 . . ?
H52A C52 H52B 107.7 . . ?
N3 C35' C5' 112.0(5) . . ?
N3 C35' H35A 109.2 . . ?
C5' C35' H35A 109.2 . . ?
N3 C35' H35B 109.2 . . ?
C5' C35' H35B 109.2 . . ?
H35A C35' H35B 107.9 . . ?
C2' N1' C6' 121.4(5) . . ?
C2' N1' H1' 119.3 . . ?
C6' N1' H1' 119.3 . . ?
N3' C2' N1' 121.4(5) . . ?
N3' C2' C2'1 121.1(6) . . ?
N1' C2' C2'1 117.5(5) . . ?
C2' N3' C4' 119.4(5) . . ?
N4'1 C4' N3' 117.0(5) . . ?
N4'1 C4' C5' 122.4(5) . . ?
N3' C4' C5' 120.6(5) . . ?
C6' C5' C4' 117.1(5) . . ?
C6' C5' C35' 123.4(5) . . ?
C4' C5' C35' 119.4(5) . . ?
C5' C6' N1' 119.9(5) . . ?
C5' C6' H6' 120.0 . . ?
N1' C6' H6' 120.0 . . ?
C2' C2'1 H2'1 109.5 . . ?
C2' C2'1 H2'2 109.5 . . ?
H2'1 C2'1 H2'2 109.5 . . ?
C2' C2'1 H2'3 109.5 . . ?
H2'1 C2'1 H2'3 109.5 . . ?
H2'2 C2'1 H2'3 109.5 . . ?
C4' N4'1 H4'1 120.0 . . ?
C4' N4'1 H4'2 120.0 . . ?
H4'1 N4'1 H4'2 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt Cl3 2.3113(15) . ?
Pt Cl6 2.3157(16) . ?
Pt Cl4 2.3188(17) . ?
Pt Cl1 2.3191(16) . ?
Pt Cl2 2.3205(16) . ?
Pt Cl5 2.3225(15) . ?
S1 C5 1.663(9) . ?
S1 C2 1.674(6) . ?
C2 N3 1.321(8) . ?
C2 C21 1.516(10) . ?
N3 C4 1.388(8) . ?
N3 C35' 1.468(7) . ?
C4 C5 1.378(9) . ?
C4 C41 1.472(10) . ?
C5 C51 1.516(9) . ?
C21 O21 1.387(13) . ?
C21 C22 1.436(11) . ?
C21 O21' 1.510(14) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C51 C52 1.499(11) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 O53 1.373(9) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C35' C5' 1.508(8) . ?
C35' H35A 0.9700 . ?
C35' H35B 0.9700 . ?
N1' C2' 1.344(7) . ?
N1' C6' 1.347(7) . ?
N1' H1' 0.8600 . ?
C2' N3' 1.303(7) . ?
C2' C2'1 1.483(8) . ?
N3' C4' 1.348(7) . ?
C4' N4'1 1.311(7) . ?
C4' C5' 1.428(7) . ?
C5' C6' 1.339(7) . ?
C6' H6' 0.9300 . ?
C2'1 H2'1 0.9600 . ?
C2'1 H2'2 0.9600 . ?
C2'1 H2'3 0.9600 . ?
N4'1 H4'1 0.8600 . ?
N4'1 H4'2 0.8600 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N3 C35' C5' -106.2(7) . . . . ?
N3 C35' C5' C4' -167.2(5) . . . . ?
S1 C5 C51 C52 75.4(9) . . . . ?
C5 C51 C52 O53 178.7(7) . . . . ?
