##############################################################################
###                                                                        ###
###        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/  #
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data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Chlorido{5-chloro-2-[2-(methylsulfanyl)phenyldiazenyl]phenyl}platinum(II)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C13 H10 Cl2 N2 Pt S'
_chemical_formula_sum     'C13 H10 Cl2 N2 Pt S'
_chemical_formula_iupac     '[Pt (C13 H10 Cl N2 S) Cl]'
_chemical_formula_weight     492.28
_chemical_melting_point     ?
_symmetry_cell_setting     'triclinic'
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     7.424(2)
_cell_length_b     8.777(3)
_cell_length_c     11.069(3)
_cell_angle_alpha     105.428(4)
_cell_angle_beta     91.798(4)
_cell_angle_gamma     96.641(4)
_cell_volume     689.1(4)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     2472
_cell_measurement_theta_min     0.996
_cell_measurement_theta_max     25.500
_cell_measurement_temperature     273(2)
_exptl_crystal_description     'block'
_exptl_crystal_colour     'pink'
_exptl_crystal_size_max     0.423
_exptl_crystal_size_mid     0.280
_exptl_crystal_size_min     0.188
_exptl_crystal_density_diffrn     2.372
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     460.0
_exptl_absorpt_coefficient_mu     10.70
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.035
_exptl_absorpt_correction_T_max     0.134
_exptl_special_details
;
;
_diffrn_ambient_temperature     273(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART CCD area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     6783
_diffrn_reflns_av_R_equivalents     0.0248
_diffrn_reflns_av_sigmaI/netI     0.0258
_diffrn_reflns_theta_min     1.91
_diffrn_reflns_theta_max     25.50
_diffrn_reflns_theta_full     25.50
_diffrn_measured_fraction_theta_max     0.996
_diffrn_measured_fraction_theta_full     0.996
_diffrn_reflns_limit_h_min     -8
_diffrn_reflns_limit_h_max     8
_diffrn_reflns_limit_k_min     -10
_diffrn_reflns_limit_k_max     10
_diffrn_reflns_limit_l_min     -13
_diffrn_reflns_limit_l_max     13
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     2544
_reflns_number_gt     2472
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0182
_refine_ls_R_factor_gt     0.0176
_refine_ls_wR_factor_gt     0.0427
_refine_ls_wR_factor_ref     0.0430
_refine_ls_goodness_of_fit_ref     1.046
_refine_ls_restrained_S_all     1.046
_refine_ls_number_reflns     2544
_refine_ls_number_parameters     173
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0209P)²+0.4377P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.002
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.888
_refine_diff_density_min     -0.886
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    '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'
_computing_data_collection     'SMART (Bruker, 1998)'
_computing_cell_refinement     'SAINT (Bruker, 2000)'
_computing_data_reduction     'SAINT (Bruker, 2000)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXTL (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
    C C8 0.3562(5) 0.2238(4) -0.1887(4) 0.0399(8) Uani d . 1 . .
    H H8 0.3666 0.1521 -0.1411 0.048 Uiso calc R 1 . .
    C C9 0.3852(5) 0.1810(4) -0.3149(4) 0.0432(9) Uani d . 1 . .
    H H9 0.4144 0.0802 -0.3542 0.052 Uiso calc R 1 . .
    Pt Pt1 0.216802(16) 0.685427(14) -0.091569(11) 0.03068(6) Uani d . 1 . .
    Cl Cl2 0.40740(17) 0.23872(14) -0.54110(10) 0.0599(3) Uani d . 1 . .
    Cl Cl1 0.19823(17) 0.81788(12) -0.24323(10) 0.0529(3) Uani d . 1 . .
    N N1 0.2327(4) 0.5583(4) 0.0285(3) 0.0311(6) Uani d . 1 . .
    N N2 0.2763(4) 0.4162(3) -0.0062(3) 0.0356(6) Uani d . 1 . .
    C C1 0.1910(4) 0.6209(4) 0.1559(3) 0.0322(7) Uani d . 1 . .
    C C7 0.3111(4) 0.3755(4) -0.1328(3) 0.0329(7) Uani d . 1 . .
    C C10 0.3698(5) 0.2924(4) -0.3816(3) 0.0390(8) Uani d . 1 . .
    C C2 0.1378(5) 0.7727(4) 0.1893(3) 0.0347(7) Uani d . 1 . .
    C C11 0.3267(5) 0.4437(4) -0.3279(3) 0.0370(8) Uani d . 1 . .
    H H11 0.3186 0.5149 -0.3763 0.044 Uiso calc R 1 . .
    C C5 0.1648(6) 0.6038(5) 0.3660(4) 0.0480(10) Uani d . 1 . .
    H H5 0.1715 0.5467 0.4254 0.058 Uiso calc R 1 . .
    S S1 0.10822(13) 0.87598(11) 0.07262(8) 0.0362(2) Uani d . 1 . .
    C C12 0.2953(5) 0.4887(4) -0.2005(3) 0.0326(7) Uani d . 1 . .
    C C4 0.1152(6) 0.7564(6) 0.4010(4) 0.0515(10) Uani d . 1 . .
    H H4 0.0924 0.8021 0.4841 0.062 Uiso calc R 1 . .
    C C6 0.2041(5) 0.5359(5) 0.2441(4) 0.0412(8) Uani d . 1 . .
    H H6 0.2389 0.4342 0.2213 0.049 Uiso calc R 1 . .
    C C3 0.0998(5) 0.8407(5) 0.3127(4) 0.0454(9) Uani d . 1 . .
    H H3 0.0643 0.9421 0.3358 0.054 Uiso calc R 1 . .
    C C13 0.2718(6) 1.0531(5) 0.1290(4) 0.0519(10) Uani d . 1 . .
    H H13A 0.2399 1.1140 0.2093 0.078 Uiso calc R 1 . .
    H H13B 0.2714 1.1164 0.0704 0.078 Uiso calc R 1 . .
    H H13C 0.3908 1.0227 0.1371 0.078 Uiso calc R 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
    C8 0.041(2) 0.0332(19) 0.048(2) 0.0096(15) 0.0056(17) 0.0131(17)
    C9 0.043(2) 0.0313(19) 0.052(2) 0.0099(15) 0.0065(18) 0.0042(17)
    Pt1 0.03822(9) 0.02666(9) 0.02684(9) 0.00541(6) 0.00145(6) 0.00626(6)
    Cl2 0.0827(8) 0.0549(6) 0.0349(5) 0.0134(6) 0.0109(5) -0.0030(5)
    Cl1 0.0879(8) 0.0395(5) 0.0383(5) 0.0191(5) 0.0114(5) 0.0174(4)
    N1 0.0315(15) 0.0336(16) 0.0279(15) 0.0057(12) 0.0014(12) 0.0074(12)
    N2 0.0366(15) 0.0343(16) 0.0374(17) 0.0074(12) 0.0041(13) 0.0112(13)
    C1 0.0314(17) 0.0361(18) 0.0274(17) 0.0024(14) -0.0006(13) 0.0069(14)
    C7 0.0318(17) 0.0315(18) 0.0350(19) 0.0042(14) 0.0018(14) 0.0082(15)
    C10 0.0388(19) 0.040(2) 0.0324(19) 0.0039(15) 0.0053(15) 0.0006(16)
    C2 0.0356(18) 0.0370(19) 0.0294(18) 0.0031(14) 0.0004(14) 0.0065(15)
    C11 0.044(2) 0.0319(18) 0.0340(19) 0.0031(15) 0.0027(16) 0.0081(15)
    C5 0.052(2) 0.063(3) 0.033(2) 0.006(2) -0.0015(17) 0.0205(19)
    S1 0.0434(5) 0.0343(5) 0.0302(5) 0.0113(4) 0.0005(4) 0.0054(4)
    C12 0.0334(17) 0.0279(17) 0.0330(19) 0.0020(13) -0.0012(14) 0.0033(14)
    C4 0.049(2) 0.073(3) 0.031(2) 0.008(2) 0.0055(17) 0.011(2)
    C6 0.043(2) 0.046(2) 0.037(2) 0.0049(16) -0.0015(16) 0.0164(17)
    C3 0.048(2) 0.053(2) 0.034(2) 0.0100(18) 0.0056(17) 0.0071(18)
    C13 0.070(3) 0.034(2) 0.047(2) 0.0003(19) -0.005(2) 0.0070(18)
_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
    C8 C9 . 1.378(6) ?
    C8 C7 . 1.394(5) ?
    C8 H8 . 0.9300 ?
    C9 C10 . 1.385(6) ?
    C9 H9 . 0.9300 ?
    Pt1 N1 . 1.959(3) y
    Pt1 C12 . 1.986(3) y
    Pt1 Cl1 . 2.2911(11) y
    Pt1 S1 . 2.3529(10) y
    Cl2 C10 . 1.742(4) ?
    N1 N2 . 1.286(4) ?
    N1 C1 . 1.429(4) ?
    N2 C7 . 1.391(5) ?
    C1 C6 . 1.385(5) ?
    C1 C2 . 1.391(5) ?
    C7 C12 . 1.407(5) ?
    C10 C11 . 1.382(5) ?
    C2 C3 . 1.390(5) ?
    C2 S1 . 1.785(4) ?
    C11 C12 . 1.395(5) ?
    C11 H11 . 0.9300 ?
    C5 C6 . 1.378(6) ?
    C5 C4 . 1.388(6) ?
    C5 H5 . 0.9300 ?
    S1 C13 . 1.811(4) ?
    C4 C3 . 1.383(6) ?
    C4 H4 . 0.9300 ?
    C6 H6 . 0.9300 ?
    C3 H3 . 0.9300 ?
    C13 H13A . 0.9600 ?
    C13 H13B . 0.9600 ?
    C13 H13C . 0.9600 ?
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
    C9 C8 C7 . . 119.5(4) ?
    C9 C8 H8 . . 120.3 ?
    C7 C8 H8 . . 120.3 ?
    C8 C9 C10 . . 118.2(3) ?
    C8 C9 H9 . . 120.9 ?
    C10 C9 H9 . . 120.9 ?
    N1 Pt1 C12 . . 79.26(14) y
    N1 Pt1 Cl1 . . 175.94(9) ?
    C12 Pt1 Cl1 . . 96.84(11) y
    N1 Pt1 S1 . . 86.25(9) y
    C12 Pt1 S1 . . 165.07(11) ?
    Cl1 Pt1 S1 . . 97.57(4) y
    N2 N1 C1 . . 118.9(3) ?
    N2 N1 Pt1 . . 120.9(2) ?
    C1 N1 Pt1 . . 120.2(2) ?
    N1 N2 C7 . . 110.8(3) ?
    C6 C1 C2 . . 120.7(3) ?
    C6 C1 N1 . . 121.9(3) ?
    C2 C1 N1 . . 117.4(3) ?
    N2 C7 C8 . . 119.2(3) ?
    N2 C7 C12 . . 118.3(3) ?
    C8 C7 C12 . . 122.4(3) ?
    C11 C10 C9 . . 123.3(3) ?
    C11 C10 Cl2 . . 118.5(3) ?
    C9 C10 Cl2 . . 118.2(3) ?
    C3 C2 C1 . . 119.7(3) ?
    C3 C2 S1 . . 120.1(3) ?
    C1 C2 S1 . . 120.1(3) ?
    C10 C11 C12 . . 119.4(3) ?
    C10 C11 H11 . . 120.3 ?
    C12 C11 H11 . . 120.3 ?
    C6 C5 C4 . . 120.7(4) ?
    C6 C5 H5 . . 119.7 ?
    C4 C5 H5 . . 119.7 ?
    C2 S1 C13 . . 102.24(19) ?
    C2 S1 Pt1 . . 95.61(12) ?
    C13 S1 Pt1 . . 111.80(16) ?
    C11 C12 C7 . . 117.3(3) ?
    C11 C12 Pt1 . . 131.9(3) ?
    C7 C12 Pt1 . . 110.7(3) ?
    C3 C4 C5 . . 120.2(4) ?
    C3 C4 H4 . . 119.9 ?
    C5 C4 H4 . . 119.9 ?
    C5 C6 C1 . . 119.2(4) ?
    C5 C6 H6 . . 120.4 ?
    C1 C6 H6 . . 120.4 ?
    C4 C3 C2 . . 119.5(4) ?
    C4 C3 H3 . . 120.2 ?
    C2 C3 H3 . . 120.2 ?
    S1 C13 H13A . . 109.5 ?
    S1 C13 H13B . . 109.5 ?
    H13A C13 H13B . . 109.5 ?
    S1 C13 H13C . . 109.5 ?
    H13A C13 H13C . . 109.5 ?
    H13B C13 H13C . . 109.5 ?
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C7 C8 C9 C10 . . . . 0.6(6) ?
    C12 Pt1 N1 N2 . . . . -1.8(3) ?
    S1 Pt1 N1 N2 . . . . 174.6(3) ?
    C12 Pt1 N1 C1 . . . . 179.9(3) ?
    S1 Pt1 N1 C1 . . . . -3.7(2) ?
    C1 N1 N2 C7 . . . . 179.6(3) ?
    Pt1 N1 N2 C7 . . . . 1.4(4) ?
    N2 N1 C1 C6 . . . . 3.0(5) ?
    Pt1 N1 C1 C6 . . . . -178.7(3) ?
    N2 N1 C1 C2 . . . . -177.6(3) ?
    Pt1 N1 C1 C2 . . . . 0.6(4) ?
    N1 N2 C7 C8 . . . . -178.4(3) ?
    N1 N2 C7 C12 . . . . 0.2(4) ?
    C9 C8 C7 N2 . . . . 178.0(3) ?
    C9 C8 C7 C12 . . . . -0.6(5) ?
    C8 C9 C10 C11 . . . . 0.0(6) ?
    C8 C9 C10 Cl2 . . . . 179.7(3) ?
    C6 C1 C2 C3 . . . . 0.9(5) ?
    N1 C1 C2 C3 . . . . -178.5(3) ?
    C6 C1 C2 S1 . . . . -176.2(3) ?
    N1 C1 C2 S1 . . . . 4.4(4) ?
    C9 C10 C11 C12 . . . . -0.5(6) ?
    Cl2 C10 C11 C12 . . . . 179.7(3) ?
    C3 C2 S1 C13 . . . . 63.1(4) ?
    C1 C2 S1 C13 . . . . -119.8(3) ?
    C3 C2 S1 Pt1 . . . . 176.9(3) ?
    C1 C2 S1 Pt1 . . . . -6.0(3) ?
    N1 Pt1 S1 C2 . . . . 4.51(14) ?
    C12 Pt1 S1 C2 . . . . 18.4(4) ?
    Cl1 Pt1 S1 C2 . . . . -176.89(12) ?
    N1 Pt1 S1 C13 . . . . 110.10(18) ?
    C12 Pt1 S1 C13 . . . . 124.0(4) ?
    Cl1 Pt1 S1 C13 . . . . -71.30(16) ?
    C10 C11 C12 C7 . . . . 0.5(5) ?
    C10 C11 C12 Pt1 . . . . -175.7(3) ?
    N2 C7 C12 C11 . . . . -178.5(3) ?
    C8 C7 C12 C11 . . . . 0.1(5) ?
    N2 C7 C12 Pt1 . . . . -1.6(4) ?
    C8 C7 C12 Pt1 . . . . 177.0(3) ?
    N1 Pt1 C12 C11 . . . . 178.0(4) ?
    Cl1 Pt1 C12 C11 . . . . -0.8(3) ?
    S1 Pt1 C12 C11 . . . . 163.9(2) ?
    N1 Pt1 C12 C7 . . . . 1.7(2) ?
    Cl1 Pt1 C12 C7 . . . . -177.2(2) ?
    S1 Pt1 C12 C7 . . . . -12.4(6) ?
    C6 C5 C4 C3 . . . . 1.8(6) ?
    C4 C5 C6 C1 . . . . -1.0(6) ?
    C2 C1 C6 C5 . . . . -0.4(5) ?
    N1 C1 C6 C5 . . . . 179.0(3) ?
    C5 C4 C3 C2 . . . . -1.3(6) ?
    C1 C2 C3 C4 . . . . -0.1(6) ?
    S1 C2 C3 C4 . . . . 177.0(3) ?
data_global
_journal_date_recd_electronic     2008-01-03
_journal_date_accepted     2008-01-09
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2008
_journal_volume     64
_journal_issue      2
_journal_page_first     m359
_journal_page_last     m359
_journal_paper_category     QM
_journal_coeditor_code     AT2531
_publ_contact_author_name     'Debkumar Bandyopadhyay'
_publ_contact_author_address
;
Department of Chemistry, Indian Institute of Technology,
New Delhi 110016, India
;
_publ_contact_author_email     dkbp@chemistry.iitd.ac.in
_publ_contact_author_fax     '91-11-685-4715'
_publ_contact_author_phone     '91-11-659-1509'
_publ_section_title
;\
Chlorido{5-chloro-2-[2-(methylsulfanyl)phenyldiazenyl]phenyl}platinum(II)
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Bagchi, Vivek' .
;
Department of Chemistry, Indian Institute of Technology, New Delhi 110 016
India
;
    'Bandyopadhyay, Debkumar' .
;
Department of Chemistry, Indian Institute of Technology, New Delhi 110 016
India
;
