#------------------------------------------------------------------------------
#$Date: 2016-02-20 04:06:23 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/49/2204907.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_2204907
loop_
_publ_author_name
'Zhou, Jian-Hao'
'Li, Yi-Zhi'
'Liu, Zheng'
'Chen, Xue-Tai'
_publ_section_title
;
 Bis[2-mercaptopyridine
 N-oxide(1--)-κ²N,O]platinum(II)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m195
_journal_page_last               m197
_journal_paper_doi               10.1107/S1600536804033264
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Pt (C5 H4 N O S)2]'
_chemical_formula_moiety         'C10 H8 N2 O2 Pt S2'
_chemical_formula_sum            'C10 H8 N2 O2 Pt S2'
_chemical_formula_weight         447.39
_chemical_name_systematic
;
Bis[2-mercaptopyridine N-oxide(1-)-κ²N,O]platinum(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.03(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5350(10)
_cell_length_b                   7.9350(10)
_cell_length_c                   19.368(3)
_cell_measurement_reflns_used    392
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.15
_cell_measurement_theta_min      2.71
_cell_volume                     1153.6(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6065
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.513
_exptl_absorpt_correction_T_max  0.531
_exptl_absorpt_correction_T_min  0.118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.997
_refine_diff_density_min         -2.896
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2261
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.07P)²+1.22P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1115
_reflns_number_gt                1836
_reflns_number_total             2261
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            is6026.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2204907
_cod_database_fobs_code          2204907
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Pt1 0.10636(5) 0.65055(5) 0.40813(2) 0.03285(16) Uani d . 1 Pt
S1 0.1830(4) 0.7316(4) 0.51891(16) 0.0459(7) Uani d . 1 S
S2 0.0346(4) 0.5649(4) 0.29717(14) 0.0416(6) Uani d . 1 S
N1 -0.1685(12) 0.7629(11) 0.4880(5) 0.036(2) Uani d . 1 N
N2 0.3778(12) 0.5072(11) 0.3361(5) 0.041(2) Uani d . 1 N
O1 -0.1454(9) 0.7146(10) 0.4253(4) 0.0413(18) Uani d . 1 O
O2 0.3540(9) 0.5798(10) 0.3931(4) 0.0413(17) Uani d . 1 O
C1 -0.0300(16) 0.7771(12) 0.5401(6) 0.039(2) Uani d . 1 C
C2 -0.0647(13) 0.8303(12) 0.6059(5) 0.031(2) Uani d . 1 C
H2 0.0279 0.8398 0.6407 0.037 Uiso calc R 1 H
C3 -0.2379(18) 0.8693(16) 0.6197(7) 0.051(3) Uani d . 1 C
H3 -0.2612 0.9049 0.6638 0.061 Uiso calc R 1 H
C4 -0.3764(16) 0.8552(15) 0.5677(7) 0.048(3) Uani d . 1 C
H4 -0.4923 0.8813 0.5770 0.058 Uiso calc R 1 H
C5 -0.3417(15) 0.8019(13) 0.5019(5) 0.036(2) Uani d . 1 C
H5 -0.4343 0.7925 0.4671 0.043 Uiso calc R 1 H
C6 0.2424(17) 0.4880(13) 0.2831(6) 0.043(3) Uani d . 1 C
C7 0.2788(15) 0.4156(14) 0.2205(5) 0.036(2) Uani d . 1 C
H7 0.1882 0.4028 0.1851 0.043 Uiso calc R 1 H
C8 0.4507(18) 0.3625(15) 0.2109(6) 0.050(3) Uani d . 1 C
H8 0.4751 0.3141 0.1690 0.060 Uiso calc R 1 H
C9 0.5861(15) 0.3817(13) 0.2638(6) 0.041(3) Uani d . 1 C
H9 0.7011 0.3461 0.2574 0.049 Uiso calc R 1 H
C10 0.5496(14) 0.4540(14) 0.3264(6) 0.039(2) Uani d . 1 C
H10 0.6402 0.4669 0.3618 0.047 Uiso calc R 1 H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pt1 0.034(2) 0.032(2) 0.034(2) 0.006(2) 0.008(2) 0.005(2)
S1 0.041(2) 0.051(2) 0.043(2) 0.0000(10) -0.0100(10) 0.0040(10)
S2 0.051(2) 0.0350(10) 0.0380(10) 0.0000(10) -0.0010(10) 0.0040(10)
N1 0.043(5) 0.030(4) 0.039(5) 0.008(4) 0.020(4) 0.006(4)
N2 0.027(4) 0.047(6) 0.050(6) 0.003(4) 0.005(4) 0.010(4)
O1 0.024(4) 0.052(5) 0.048(5) 0.000(3) 0.000(3) 0.000(4)
O2 0.027(4) 0.047(4) 0.050(5) 0.003(3) 0.005(3) 0.010(4)
C1 0.059(7) 0.023(5) 0.037(6) -0.001(5) 0.014(5) -0.002(4)
C2 0.028(5) 0.034(5) 0.031(5) 0.004(4) 0.003(4) 0.000(4)
C3 0.049(7) 0.059(8) 0.043(7) 0.004(6) -0.007(5) -0.010(6)
C4 0.038(6) 0.047(7) 0.062(8) 0.007(5) 0.019(6) 0.010(6)
C5 0.047(6) 0.037(6) 0.026(5) 0.006(5) 0.011(4) 0.004(4)
C6 0.063(8) 0.030(5) 0.039(6) 0.008(5) 0.020(5) 0.006(4)
C7 0.047(6) 0.037(5) 0.026(5) 0.006(5) 0.011(4) 0.004(4)
C8 0.058(8) 0.054(7) 0.038(6) 0.010(6) -0.004(5) -0.008(5)
C9 0.036(6) 0.035(6) 0.056(7) 0.005(5) 0.024(5) 0.004(5)
C10 0.032(5) 0.043(6) 0.043(6) 0.005(5) 0.006(5) 0.007(5)
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'
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_publ_flag
O2 Pt1 O1 178.0(3) yes
O2 Pt1 S1 93.1(2) yes
O1 Pt1 S1 86.4(2) yes
O2 Pt1 S2 85.8(2) yes
O1 Pt1 S2 94.7(2) yes
S1 Pt1 S2 178.70(11) yes
C1 S1 Pt1 96.8(4) yes
C6 S2 Pt1 96.4(4) yes
O1 N1 C1 123.2(9) yes
O1 N1 C5 116.8(9) yes
C1 N1 C5 120.0(9) no
O2 N2 C6 122.7(9) yes
O2 N2 C10 117.2(9) yes
C6 N2 C10 120.0(10) no
N1 O1 Pt1 115.7(6) yes
N2 O2 Pt1 117.3(6) yes
N1 C1 C2 120.0(10) no
N1 C1 S1 117.7(8) yes
C2 C1 S1 122.3(9) yes
C3 C2 C1 120.0(10) no
C3 C2 H2 120.0 no
C1 C2 H2 120.0 no
C2 C3 C4 120.0(11) no
C2 C3 H3 120.0 no
C4 C3 H3 120.0 no
C5 C4 C3 120.0(11) no
C5 C4 H4 120.0 no
C3 C4 H4 120.0 no
C4 C5 N1 120.0(10) no
C4 C5 H5 120.0 no
N1 C5 H5 120.0 no
C7 C6 N2 120.0(11) no
C7 C6 S2 122.4(9) yes
N2 C6 S2 117.6(8) yes
C6 C7 C8 120.0(11) no
C6 C7 H7 120.0 no
C8 C7 H7 120.0 no
C9 C8 C7 120.0(11) no
C9 C8 H8 120.0 no
C7 C8 H8 120.0 no
C8 C9 C10 120.0(11) no
C8 C9 H9 120.0 no
C10 C9 H9 120.0 no
C9 C10 N2 120.0(10) no
C9 C10 H10 120.0 no
N2 C10 H10 120.0 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 O2 1.994(7) yes
Pt1 O1 2.019(7) yes
Pt1 S1 2.266(3) yes
Pt1 S2 2.274(3) yes
S1 C1 1.729(12) yes
S2 C6 1.724(12) yes
N1 O1 1.300(11) yes
N1 C1 1.390(15) no
N1 C5 1.390(14) no
N2 O2 1.273(12) yes
N2 C6 1.390(15) no
N2 C10 1.390(14) no
C1 C2 1.390(14) no
C2 C3 1.390(17) no
C2 H2 0.9300 no
C3 C4 1.390(17) no
C3 H3 0.9300 no
C4 C5 1.390(16) no
C4 H4 0.9300 no
C5 H5 0.9300 no
C6 C7 1.390(14) no
C7 C8 1.390(17) no
C7 H7 0.9300 no
C8 C9 1.390(17) no
C8 H8 0.9300 no
C9 C10 1.390(15) no
C9 H9 0.9300 no
C10 H10 0.9300 no
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
_geom_hbond_publ_flag
C5 H5 O2 1_455 0.93 2.65 3.458(14) 145 yes
C4 H4 S1 1_455 0.93 2.86 3.511(13) 128 yes
C7 H7 O1 2_545 0.93 2.61 3.322(13) 134 yes
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_publ_flag
O2 Pt1 S1 C1 -174.4(4) no
O1 Pt1 S1 C1 3.6(4) no
O2 Pt1 S2 C6 4.0(4) no
O1 Pt1 S2 C6 -174.0(4) no
C1 N1 O1 Pt1 2.5(12) no
C5 N1 O1 Pt1 -177.8(7) no
S1 Pt1 O1 N1 -3.8(6) no
S2 Pt1 O1 N1 175.5(7) no
C6 N2 O2 Pt1 5.0(12) no
C10 N2 O2 Pt1 -178.4(7) no
S1 Pt1 O2 N2 174.0(7) no
S2 Pt1 O2 N2 -5.4(7) no
O1 N1 C1 C2 179.7(9) no
C5 N1 C1 C2 0.0(14) no
O1 N1 C1 S1 1.3(13) no
C5 N1 C1 S1 -178.4(7) no
Pt1 S1 C1 N1 -3.6(8) no
Pt1 S1 C1 C2 178.0(8) no
N1 C1 C2 C3 0.0(15) no
S1 C1 C2 C3 178.4(9) no
C1 C2 C3 C4 0.0(18) no
C2 C3 C4 C5 0.0(18) no
C3 C4 C5 N1 0.0(16) no
O1 N1 C5 C4 -179.7(10) no
C1 N1 C5 C4 0.0(14) no
O2 N2 C6 C7 176.5(9) no
C10 N2 C6 C7 0.0(15) no
O2 N2 C6 S2 -0.7(14) no
C10 N2 C6 S2 -177.3(8) no
Pt1 S2 C6 C7 179.8(9) no
Pt1 S2 C6 N2 -3.0(8) no
N2 C6 C7 C8 0.0(16) no
S2 C6 C7 C8 177.1(9) no
C6 C7 C8 C9 0.0(18) no
C7 C8 C9 C10 0.0(18) no
C8 C9 C10 N2 0.0(16) no
O2 N2 C10 C9 -176.7(9) no
C6 N2 C10 C9 0.0(16) no
