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###        Electronic paper (Acta Crystallographica Section E)             ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
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data_global
_audit_creation_method     'WinGX routine CIF_UPDATE'
_audit_conform_dict_name     cif_core.dic
_audit_conform_dict_version     2.3
_journal_date_recd_electronic     2007-12-13
_journal_date_accepted     2008-01-18
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2008
_journal_volume     64
_journal_issue      2
_journal_page_first     m425
_journal_page_last     m425
_journal_paper_category     QM
_journal_coeditor_code     WN2232
_publ_contact_author_name     'B. Ravindran Durai Nayagam'
_publ_contact_author_address
;
Department of Chemistry
Popes college
Sawyerpuram
Tamilnadu
India
;
_publ_contact_author_email     b_ravidurai@yahoo.com
_publ_contact_author_fax     '?'
_publ_contact_author_phone     '+91944329038'
_publ_section_title
;
cis-Bis(2-sulfidopyridine N-oxide)platinum(II)
;
loop_
    _publ_author_name
    _publ_author_address
    'Ravindran Durai Nayagam, B.'
;
Department of Chemistry
Popes College
Sawyerpuram
Tamilnadu
India
;
    'Samuel, Robinson Jebas'
;
Department of Physics
Karunya University
Coimbatore 641 114
India
;
    'Schollmeyer, Dieter'
;
Institut für Organische Chemie
Universität Mainz
Duesbergweg 10-14
55099 Mainz
Germany
;
data_I
_audit_creation_method     'WinGX routine CIF_UPDATE'
_chemical_name_systematic
;
cis-Bis(2-sulfidopyridine N-oxide)platinum(II)
;
_chemical_formula_moiety     'C10 H8 N2 O2 Pt S2'
_chemical_formula_sum     'C10 H8 N2 O2 Pt S2'
_chemical_formula_iupac     '[Pt (C5 H4 N O S)2]'
_chemical_formula_weight     447.39
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/n'
_symmetry_space_group_name_Hall     '-P 2yn'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z-1/2'
_cell_length_a     6.9832(3)
_cell_length_b     22.3897(11)
_cell_length_c     8.1495(4)
_cell_angle_alpha     90
_cell_angle_beta     113.572(3)
_cell_angle_gamma     90
_cell_volume     1167.87(10)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     9973
_cell_measurement_theta_min     2.8
_cell_measurement_theta_max     28
_cell_measurement_temperature     193(2)
_exptl_crystal_description     block
_exptl_crystal_colour     orange
_exptl_crystal_size_max     0.27
_exptl_crystal_size_mid     0.22
_exptl_crystal_size_min     0.08
_exptl_crystal_density_diffrn     2.545
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     832
_exptl_absorpt_coefficient_mu     12.36
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details     '(SADABS; Blessing, 1995, 1997)'
_exptl_absorpt_correction_T_min     0.051
_exptl_absorpt_correction_T_max     0.372
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_measurement_device_type     'Bruker APEXII Kappa-CCD'
_diffrn_measurement_device     ?
_diffrn_measurement_method     'CCD scan'
_diffrn_reflns_number     25638
_diffrn_reflns_av_R_equivalents     0.0679
_diffrn_reflns_theta_min     1.82
_diffrn_reflns_theta_max     27.87
_diffrn_reflns_theta_full     27.87
_diffrn_measured_fraction_theta_max     0.998
_diffrn_measured_fraction_theta_full     0.998
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     9
_diffrn_reflns_limit_k_min     -29
_diffrn_reflns_limit_k_max     29
_diffrn_reflns_limit_l_min     -10
_diffrn_reflns_limit_l_max     10
_reflns_number_total     2778
_reflns_number_gt     2610
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_gt     0.054
_refine_ls_wR_factor_gt     0.1127
_refine_ls_wR_factor_ref     0.1136
_refine_ls_goodness_of_fit_ref     1.32
_refine_ls_restrained_S_all     1.32
_refine_ls_number_reflns     2778
_refine_ls_number_parameters     154
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
        'calc w=1/[σ²(Fo²)+(0.0153P)²+17.8973P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max     0.001
_refine_diff_density_max     1.728
_refine_diff_density_min     -3.865
_refine_ls_extinction_method     none
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 0 '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 0.006 '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'
_computing_data_collection     'APEX2 (Bruker, 2006)'
_computing_cell_refinement     'APEX2 (Bruker, 2006)'
_computing_data_reduction     'APEX2 (Bruker, 2006)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'ORTEP-2 (Farrugia, 1997)'
_computing_publication_material     'SHELXL97 (Sheldrick, 2008)'
loop_
    _atom_site_type_symbol
    _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_disorder_assembly
    _atom_site_disorder_group
    Pt Pt1 0.75198(6) 0.117494(18) 0.60862(6) 0.03763(14) Uani d . 1 . .
    N N1 0.5870(13) 0.1570(4) 0.2386(12) 0.0373(18) Uani d . 1 . .
    C C2 0.5399(16) 0.1976(5) 0.1045(15) 0.042(2) Uani d . 1 . .
    H H2 0.5774 0.2384 0.1308 0.05 Uiso calc R 1 . .
    C C3 0.4376(18) 0.1791(6) -0.0694(17) 0.050(3) Uani d . 1 . .
    H H3 0.4097 0.2066 -0.165 0.059 Uiso calc R 1 . .
    C C4 0.3746(18) 0.1195(6) -0.1053(16) 0.048(3) Uani d . 1 . .
    H H4 0.3007 0.1064 -0.2251 0.058 Uiso calc R 1 . .
    C C5 0.4207(16) 0.0803(5) 0.0340(15) 0.042(2) Uani d . 1 . .
    H H5 0.3772 0.0399 0.0102 0.05 Uiso calc R 1 . .
    C C6 0.5318(17) 0.0990(5) 0.2124(15) 0.039(2) Uani d . 1 . .
    O O7 0.6952(11) 0.1788(3) 0.4073(10) 0.0380(15) Uani d . 1 . .
    S S8 0.5946(4) 0.05080(12) 0.3916(4) 0.0413(6) Uani d . 1 . .
    N N9 0.9639(13) 0.1639(4) 0.9685(12) 0.0378(19) Uani d . 1 . .
    C C10 1.0646(17) 0.2052(5) 1.0962(16) 0.042(2) Uani d . 1 . .
    H H10 1.0885 0.2441 1.0617 0.051 Uiso calc R 1 . .
    C C11 1.1311(17) 0.1915(5) 1.2724(16) 0.044(2) Uani d . 1 . .
    H H11 1.1986 0.2208 1.3612 0.053 Uiso calc R 1 . .
    C C12 1.0994(17) 0.1342(5) 1.3215(15) 0.043(2) Uani d . 1 . .
    H H12 1.147 0.1239 1.4445 0.051 Uiso calc R 1 . .
    C C13 0.9994(17) 0.0921(5) 1.1923(15) 0.042(2) Uani d . 1 . .
    H H13 0.9763 0.053 1.2263 0.051 Uiso calc R 1 . .
    C C14 0.9315(16) 0.1069(5) 1.0105(14) 0.038(2) Uani d . 1 . .
    O O15 0.8948(11) 0.1822(3) 0.7947(9) 0.0381(16) Uani d . 1 . .
    S S16 0.8174(4) 0.05572(12) 0.8401(4) 0.0394(6) Uani d . 1 . .
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 0.0364(2) 0.0382(2) 0.0391(2) 0.00055(17) 0.01591(17) 0.00058(17)
    N1 0.032(4) 0.039(5) 0.042(5) -0.002(3) 0.017(4) -0.001(4)
    C2 0.033(5) 0.049(6) 0.039(6) 0.006(4) 0.009(4) 0.011(5)
    C3 0.043(6) 0.063(7) 0.046(7) 0.003(5) 0.021(5) 0.013(6)
    C4 0.040(6) 0.062(7) 0.041(6) 0.001(5) 0.014(5) 0.000(5)
    C5 0.031(5) 0.056(7) 0.041(6) -0.003(5) 0.016(4) -0.003(5)
    C6 0.037(5) 0.041(5) 0.045(6) 0.001(4) 0.023(5) 0.000(4)
    O7 0.035(4) 0.043(4) 0.036(4) -0.003(3) 0.016(3) -0.002(3)
    S8 0.0440(14) 0.0404(13) 0.0391(14) -0.0015(11) 0.0164(12) 0.0009(11)
    N9 0.032(4) 0.041(5) 0.044(5) 0.002(3) 0.020(4) 0.000(4)
    C10 0.039(6) 0.039(5) 0.050(7) -0.001(4) 0.019(5) -0.003(5)
    C11 0.037(6) 0.050(6) 0.044(6) 0.000(5) 0.016(5) -0.009(5)
    C12 0.039(6) 0.052(6) 0.038(6) 0.003(5) 0.016(5) -0.001(5)
    C13 0.042(6) 0.047(6) 0.043(6) 0.004(5) 0.024(5) 0.007(5)
    C14 0.032(5) 0.044(6) 0.040(6) 0.001(4) 0.017(4) -0.001(4)
    O15 0.038(4) 0.042(4) 0.034(4) 0.000(3) 0.014(3) 0.005(3)
    S16 0.0399(14) 0.0399(13) 0.0381(14) -0.0016(10) 0.0154(11) -0.0001(10)
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Pt1 O15 . 2.045(7) Y
    Pt1 O7 . 2.052(7) Y
    Pt1 S16 . 2.234(3) Y
    Pt1 S8 . 2.239(3) Y
    N1 C6 . 1.348(13) ?
    N1 C2 . 1.357(13) ?
    N1 O7 . 1.367(11) ?
    C2 C3 . 1.372(16) ?
    C3 C4 . 1.399(17) ?
    C4 C5 . 1.367(16) ?
    C5 C6 . 1.410(15) ?
    C6 S8 . 1.725(11) ?
    N9 C10 . 1.359(14) ?
    N9 O15 . 1.363(11) ?
    N9 C14 . 1.364(13) ?
    C10 C11 . 1.356(16) ?
    C11 C12 . 1.389(16) ?
    C12 C13 . 1.376(16) ?
    C13 C14 . 1.403(15) ?
    C14 S16 . 1.730(11) ?
    C2 H2 . 0.9500 ?
    C3 H3 . 0.9500 ?
    C4 H4 . 0.9500 ?
    C5 H5 . 0.9500 ?
    C10 H10 . 0.9500 ?
    C11 H11 . 0.9500 ?
    C12 H12 . 0.9500 ?
    C13 H13 . 0.9500 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O15 Pt1 O7 . . 90.0(3) Y
    O15 Pt1 S16 . . 86.4(2) Y
    O7 Pt1 S16 . . 176.3(2) Y
    O15 Pt1 S8 . . 176.4(2) Y
    O7 Pt1 S8 . . 86.4(2) Y
    S16 Pt1 S8 . . 97.13(10) Y
    C6 N1 C2 . . 123.8(10) ?
    C6 N1 O7 . . 120.7(9) ?
    C2 N1 O7 . . 115.4(9) ?
    N1 C2 C3 . . 119.2(11) ?
    C2 C3 C4 . . 119.6(11) ?
    C5 C4 C3 . . 119.3(11) ?
    C4 C5 C6 . . 121.0(11) ?
    N1 C6 C5 . . 117.0(10) ?
    N1 C6 S8 . . 120.6(8) ?
    C5 C6 S8 . . 122.4(9) ?
    N1 O7 Pt1 . . 114.7(6) ?
    C6 S8 Pt1 . . 97.5(4) ?
    C10 N9 O15 . . 116.8(9) ?
    C10 N9 C14 . . 122.1(10) ?
    O15 N9 C14 . . 121.0(9) ?
    C11 C10 N9 . . 120.6(10) ?
    C10 C11 C12 . . 119.2(11) ?
    C13 C12 C11 . . 120.2(11) ?
    C12 C13 C14 . . 120.0(10) ?
    N9 C14 C13 . . 117.8(10) ?
    N9 C14 S16 . . 119.2(8) ?
    C13 C14 S16 . . 122.9(9) ?
    N9 O15 Pt1 . . 115.1(6) ?
    C14 S16 Pt1 . . 98.1(4) ?
    N1 C2 H2 . . 120.0 ?
    C3 C2 H2 . . 120.0 ?
    C2 C3 H3 . . 120.0 ?
    C4 C3 H3 . . 120.0 ?
    C3 C4 H4 . . 120.0 ?
    C5 C4 H4 . . 120.0 ?
    C4 C5 H5 . . 119.0 ?
    C6 C5 H5 . . 120.0 ?
