#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:19:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179963 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/57/7025732.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_7025732
loop_
_publ_author_name
'Matesanz, Ana I.'
'Joie, Céline'
'Souza, Pilar'
_publ_section_title
;
 Chemistry, antiproliferative activity and low nephrotoxicity of
 3,5-diacetyl-1,2,4-triazol bis(4N-thiosemicarbazone) ligands and their
 platinum(II) complexes.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7059
_journal_page_last               7065
_journal_paper_doi               10.1039/c003007d
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C24 H38 N18 O Pt2 S4'
_chemical_formula_weight         1113.14
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 96.615(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.1428(7)
_cell_length_b                   12.4059(10)
_cell_length_c                   19.2779(18)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.38
_cell_measurement_theta_min      2.62
_cell_volume                     1934.5(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 66.06
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            54344
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    7.487
_exptl_absorpt_correction_T_max  0.4669
_exptl_absorpt_correction_T_min  0.3159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.911
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.256
_refine_diff_density_min         -1.687
_refine_diff_density_rms         0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         5654
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.221
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0349
_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)+(0.0503P)²+6.2079P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.1172
_reflns_number_gt                4369
_reflns_number_total             5654
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c003007d.txt
_cod_data_source_block           datos_0m_Pt
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               7025732
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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
Pt1 Pt 0.37292(2) 0.178191(18) 0.175737(12) 0.03431(9) Uani 1 1 d .
S1 S 0.2702(2) 0.31808(14) 0.10993(11) 0.0521(4) Uani 1 1 d .
S2 S 0.24134(18) 0.05629(14) 0.09934(9) 0.0428(4) Uani 1 1 d .
C1 C 0.3643(7) 0.4207(6) 0.1685(3) 0.0425(14) Uani 1 1 d .
C2 C 0.5816(7) 0.2626(5) 0.2917(3) 0.0392(13) Uani 1 1 d .
C3 C 0.5951(7) 0.1458(5) 0.2980(3) 0.0329(11) Uani 1 1 d .
C4 C 0.6473(6) -0.0161(5) 0.3203(3) 0.0314(11) Uani 1 1 d .
C5 C 0.7246(7) -0.1165(5) 0.3476(3) 0.0342(11) Uani 1 1 d .
C6 C 0.6326(8) -0.2199(6) 0.3303(4) 0.0502(17) Uani 1 1 d .
H6A H 0.6976 -0.2796 0.3497 0.075 Uiso 1 1 calc R
H6B H 0.6123 -0.2278 0.2805 0.075 Uiso 1 1 calc R
H6C H 0.5292 -0.2183 0.3497 0.075 Uiso 1 1 calc R
C7 C 0.4181(17) 0.6094(8) 0.1902(7) 0.109(4) Uani 1 1 d .
H7A H 0.3924 0.6055 0.2375 0.164 Uiso 1 1 calc R
H7B H 0.3838 0.6780 0.1706 0.164 Uiso 1 1 calc R
H7C H 0.5352 0.6012 0.1896 0.164 Uiso 1 1 calc R
C8 C 0.2196(15) 0.5536(9) 0.0897(7) 0.111(4) Uani 1 1 d .
H8A H 0.2540 0.5212 0.0486 0.166 Uiso 1 1 calc R
H8B H 0.2195 0.6306 0.0849 0.166 Uiso 1 1 calc R
H8C H 0.1103 0.5294 0.0959 0.166 Uiso 1 1 calc R
C9 C 0.6732(10) 0.3380(6) 0.3422(4) 0.0528(17) Uani 1 1 d .
H9A H 0.7135 0.3977 0.3173 0.079 Uiso 1 1 calc R
H9B H 0.7647 0.3010 0.3675 0.079 Uiso 1 1 calc R
H9C H 0.6005 0.3641 0.3743 0.079 Uiso 1 1 calc R
C10 C 0.3758(6) -0.0439(5) 0.0808(3) 0.0347(11) Uani 1 1 d .
C11 C 0.4213(10) -0.1914(6) -0.0008(6) 0.063(2) Uani 1 1 d .
H11A H 0.5255 -0.1563 -0.0033 0.094 Uiso 1 1 calc R
H11B H 0.3649 -0.1997 -0.0470 0.094 Uiso 1 1 calc R
H11C H 0.4399 -0.2611 0.0204 0.094 Uiso 1 1 calc R
C12 C 0.1425(9) -0.1402(7) 0.0225(4) 0.0559(18) Uani 1 1 d .
H12A H 0.0842 -0.1197 0.0610 0.084 Uiso 1 1 calc R
H12B H 0.1201 -0.2145 0.0111 0.084 Uiso 1 1 calc R
H12C H 0.1065 -0.0960 -0.0173 0.084 Uiso 1 1 calc R
O1 O 0.2500 0.8349(7) 0.2500 0.143(7) Uani 1 2 d S
N1 N 0.3315(10) 0.5233(6) 0.1492(5) 0.075(2) Uani 1 1 d .
N2 N 0.4566(7) 0.4007(4) 0.2249(4) 0.0503(14) Uani 1 1 d .
N3 N 0.4820(6) 0.2933(4) 0.2390(3) 0.0338(10) Uani 1 1 d .
N4 N 0.4984(5) 0.0838(4) 0.2512(2) 0.0311(9) Uani 1 1 d .
N5 N 0.5298(5) -0.0192(4) 0.2653(3) 0.0331(10) Uani 1 1 d .
N6 N 0.6911(6) 0.0850(4) 0.3426(3) 0.0344(10) Uani 1 1 d .
N7 N 0.5380(6) -0.0347(4) 0.1045(3) 0.0365(10) Uani 1 1 d .
H7 H 0.5823 0.0279 0.1111 0.044 Uiso 1 1 calc R
N8 N 0.6319(6) -0.1263(4) 0.1181(3) 0.0385(11) Uani 1 1 d .
N9 N 0.3192(6) -0.1256(4) 0.0416(3) 0.0395(11) Uani 1 1 d .
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'
Pt Pt -1.7033 8.3905 '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'
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
N3 Pt1 N4 80.0(2) .
N3 Pt1 S1 84.50(16) .
N4 Pt1 S1 164.48(14) .
N3 Pt1 S2 176.26(15) .
N4 Pt1 S2 103.74(14) .
S1 Pt1 S2 91.76(7) .
C1 S1 Pt1 95.0(2) .
C10 S2 Pt1 110.4(2) .
N2 C1 N1 120.0(7) .
N2 C1 S1 124.2(5) .
N1 C1 S1 115.8(6) .
N3 C2 C3 113.3(6) .
N3 C2 C9 123.7(6) .
C3 C2 C9 123.0(6) .
N6 C3 N4 111.1(5) .
N6 C3 C2 130.6(6) .
N4 C3 C2 118.3(5) .
N5 C4 N6 114.4(5) .
N5 C4 C5 119.8(5) .
N6 C4 C5 125.7(5) .
N8 C5 C4 126.5(5) 2_655
N8 C5 C6 115.8(5) 2_655
C4 C5 C6 117.6(5) .
C5 C6 H6A 109.5 .
C5 C6 H6B 109.5 .
H6A C6 H6B 109.5 .
C5 C6 H6C 109.5 .
H6A C6 H6C 109.5 .
H6B C6 H6C 109.5 .
N1 C7 H7A 109.5 .
N1 C7 H7B 109.5 .
H7A C7 H7B 109.5 .
N1 C7 H7C 109.5 .
H7A C7 H7C 109.5 .
H7B C7 H7C 109.5 .
N1 C8 H8A 109.5 .
N1 C8 H8B 109.5 .
H8A C8 H8B 109.5 .
N1 C8 H8C 109.5 .
H8A C8 H8C 109.5 .
H8B C8 H8C 109.5 .
C2 C9 H9A 109.5 .
C2 C9 H9B 109.5 .
H9A C9 H9B 109.5 .
C2 C9 H9C 109.5 .
H9A C9 H9C 109.5 .
H9B C9 H9C 109.5 .
N9 C10 N7 121.5(5) .
N9 C10 S2 119.1(4) .
N7 C10 S2 119.3(5) .
N9 C11 H11A 109.5 .
N9 C11 H11B 109.5 .
H11A C11 H11B 109.5 .
N9 C11 H11C 109.5 .
H11A C11 H11C 109.5 .
H11B C11 H11C 109.5 .
N9 C12 H12A 109.5 .
N9 C12 H12B 109.5 .
H12A C12 H12B 109.5 .
N9 C12 H12C 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
C1 N1 C8 124.0(8) .
C1 N1 C7 118.2(9) .
C8 N1 C7 117.8(8) .
C1 N2 N3 114.8(6) .
C2 N3 N2 120.9(6) .
C2 N3 Pt1 117.6(4) .
N2 N3 Pt1 121.5(4) .
N5 N4 C3 109.0(5) .
N5 N4 Pt1 140.0(4) .
C3 N4 Pt1 110.5(4) .
N4 N5 C4 103.7(5) .
C3 N6 C4 101.8(5) .
C10 N7 N8 119.6(5) .
C10 N7 H7 120.2 .
N8 N7 H7 120.2 .
C5 N8 N7 118.3(5) 2_655
C10 N9 C12 120.8(6) .
C10 N9 C11 124.2(5) .
C12 N9 C11 113.2(6) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 N3 2.016(5) .
Pt1 N4 2.047(5) .
Pt1 S1 2.2532(17) .
Pt1 S2 2.2892(16) .
S1 C1 1.813(8) .
S2 C10 1.721(6) .
C1 N2 1.271(9) .
C1 N1 1.345(9) .
C2 N3 1.283(8) .
C2 C3 1.457(9) .
C2 C9 1.487(10) .
C3 N6 1.329(8) .
C3 N4 1.364(7) .
C4 N5 1.343(7) .
C4 N6 1.361(7) .
C4 C5 1.466(8) .
C5 N8 1.281(7) 2_655
C5 C6 1.503(9) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 N1 1.461(14) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 N1 1.430(13) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 N9 1.315(8) .
C10 N7 1.352(7) .
C11 N9 1.478(9) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 N9 1.456(8) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
N2 N3 1.371(7) .
N4 N5 1.325(7) .
N7 N8 1.377(7) .
N7 H7 0.8600 .
N8 C5 1.281(7) 2_655
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N7 H7 N6 0.86 2.08 2.755(7) 135.1 2_655
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_4
N3 Pt1 S1 C1 -1.5(2) .
N4 Pt1 S1 C1 -5.1(5) .
S2 Pt1 S1 C1 178.4(2) .
N3 Pt1 S2 C10 134(2) .
N4 Pt1 S2 C10 -46.6(2) .
S1 Pt1 S2 C10 132.4(2) .
Pt1 S1 C1 N2 1.2(6) .
Pt1 S1 C1 N1 -178.9(5) .
N3 C2 C3 N6 175.8(6) .
C9 C2 C3 N6 -4.9(10) .
N3 C2 C3 N4 -3.2(8) .
C9 C2 C3 N4 176.2(6) .
N5 C4 C5 N8 155.2(6) 2_655
N6 C4 C5 N8 -20.1(9) 2_655
N5 C4 C5 C6 -20.5(8) .
N6 C4 C5 C6 164.2(6) .
Pt1 S2 C10 N9 175.1(4) .
Pt1 S2 C10 N7 -7.3(5) .
N2 C1 N1 C8 -175.1(9) .
S1 C1 N1 C8 5.0(12) .
N2 C1 N1 C7 6.5(12) .
S1 C1 N1 C7 -173.4(8) .
N1 C1 N2 N3 -179.7(6) .
S1 C1 N2 N3 0.2(8) .
C3 C2 N3 N2 -179.1(5) .
C9 C2 N3 N2 1.6(9) .
C3 C2 N3 Pt1 -1.8(7) .
C9 C2 N3 Pt1 178.9(5) .
C1 N2 N3 C2 175.2(6) .
C1 N2 N3 Pt1 -2.0(7) .
N4 Pt1 N3 C2 4.0(4) .
S1 Pt1 N3 C2 -175.1(4) .
S2 Pt1 N3 C2 -176.6(18) .
N4 Pt1 N3 N2 -178.7(4) .
S1 Pt1 N3 N2 2.2(4) .
S2 Pt1 N3 N2 1(2) .
N6 C3 N4 N5 0.4(6) .
C2 C3 N4 N5 179.5(5) .
N6 C3 N4 Pt1 -173.0(4) .
C2 C3 N4 Pt1 6.1(6) .
N3 Pt1 N4 N5 -175.4(6) .
S1 Pt1 N4 N5 -171.8(4) .
S2 Pt1 N4 N5 4.6(6) .
N3 Pt1 N4 C3 -5.2(4) .
S1 Pt1 N4 C3 -1.6(7) .
S2 Pt1 N4 C3 174.8(3) .
C3 N4 N5 C4 -0.7(6) .
Pt1 N4 N5 C4 169.6(4) .
N6 C4 N5 N4 0.8(6) .
C5 C4 N5 N4 -175.0(5) .
N4 C3 N6 C4 0.1(6) .
C2 C3 N6 C4 -178.9(6) .
N5 C4 N6 C3 -0.6(6) .
C5 C4 N6 C3 174.9(5) .
N9 C10 N7 N8 -30.9(8) .
S2 C10 N7 N8 151.6(4) .
C10 N7 N8 C5 -167.3(5) 2_655
N7 C10 N9 C12 173.6(6) .
S2 C10 N9 C12 -8.9(8) .
N7 C10 N9 C11 -22.9(10) .
S2 C10 N9 C11 154.6(6) .
