#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/73/2217396.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_2217396
loop_
_publ_author_name
'Bagchi, Vivek'
'Bandyopadhyay, Debkumar'
_publ_section_title
;
 Chlorido{5-chloro-2-[2-(methylsulfanyl)phenyldiazenyl]phenyl}platinum(II)
;
_journal_coeditor_code           AT2531
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m359
_journal_page_last               m359
_journal_paper_doi               10.1107/S1600536808000767
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Pt (C13 H10 Cl N2 S) Cl]'
_chemical_formula_moiety         'C13 H10 Cl2 N2 Pt S'
_chemical_formula_sum            'C13 H10 Cl2 N2 Pt S'
_chemical_formula_weight         492.28
_chemical_name_systematic
;
Chlorido{5-chloro-2-[2-(methylsulfanyl)phenyldiazenyl]phenyl}platinum(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.428(4)
_cell_angle_beta                 91.798(4)
_cell_angle_gamma                96.641(4)
_cell_formula_units_Z            2
_cell_length_a                   7.424(2)
_cell_length_b                   8.777(3)
_cell_length_c                   11.069(3)
_cell_measurement_reflns_used    2472
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.500
_cell_measurement_theta_min      0.996
_cell_volume                     689.1(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6783
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    10.70
_exptl_absorpt_correction_T_max  0.134
_exptl_absorpt_correction_T_min  0.035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             460.0
_exptl_crystal_size_max          0.423
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.188
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.886
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2544
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0176
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0209P)²+0.4377P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0427
_refine_ls_wR_factor_ref         0.0430
_reflns_number_gt                2472
_reflns_number_total             2544
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            at2531.cif
_cod_data_source_block           I
_cod_database_code               2217396
_cod_database_fobs_code          2217396
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
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_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'
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
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_bond_atom_site_label_1
_geom_bond_atom_site_label_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_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
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)
