#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/01/1520197.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_1520197
loop_
_publ_author_name
'Coles, Simon J.'
'Hursthouse, Michael B.'
'Sengul, Abdurrahaman'
_publ_section_title
;
 Platinum 3,3'-bis-(benzimidazol-2-yl)-2,2'-bipyridine dichloride.DMSO
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              509
_journal_year                    2008
_chemical_formula_sum            'C26 H20 Cl2 N6 O Pt S'
_chemical_formula_weight         730.53
_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
_cell_angle_alpha                109.7700(10)
_cell_angle_beta                 111.1540(10)
_cell_angle_gamma                101.6710(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9136(3)
_cell_length_b                   12.5634(3)
_cell_length_c                   12.8377(3)
_cell_measurement_reflns_used    55159
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1303.93(6)
_computing_cell_refinement       'DENZO, COLLECT'
_computing_data_reduction        'DENZO, COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD Area Detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27964
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    5.698
_exptl_absorpt_correction_T_max  0.7637
_exptl_absorpt_correction_T_min  0.5026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.340
_refine_diff_density_min         -1.753
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5957
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0320P)²+2.8376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0653
_reflns_number_gt                5718
_reflns_number_total             5957
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-509.cif
_cod_data_source_block           2008sjc0017
_cod_depositor_comments
;
Citation :
Coles, Simon J. and Hursthouse, Michael B. and 
Sengul, Abdurrahaman (2008) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/509)

More at:
http://ecrystals.chem.soton.ac.uk/509/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3392 2015-05-12 13:50:21Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1520197
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.581824(13) 0.361322(10) 0.581731(10) 0.01445(5) Uani 1 1 d . . .
Cl1 Cl 0.46886(10) 0.32296(7) 0.37493(7) 0.01981(16) Uani 1 1 d . . .
Cl2 Cl 0.82750(9) 0.42304(8) 0.59978(8) 0.02069(17) Uani 1 1 d . . .
N1 N 0.6743(3) 0.3963(2) 0.7632(3) 0.0157(5) Uani 1 1 d . . .
N2 N 0.7326(4) 0.3595(3) 0.9280(3) 0.0204(6) Uani 1 1 d . . .
N3 N 0.3165(4) 0.0265(3) 0.5515(3) 0.0212(6) Uani 1 1 d . . .
N4 N 0.3691(3) 0.3121(2) 0.5728(2) 0.0152(5) Uani 1 1 d . . .
N5 N 0.2510(4) 0.1350(3) 0.7780(3) 0.0243(6) Uani 1 1 d . . .
N6 N -0.0016(4) 0.0629(3) 0.6401(3) 0.0216(6) Uani 1 1 d . . .
C1 C 0.6534(4) 0.3128(3) 0.8030(3) 0.0162(6) Uani 1 1 d . . .
C2 C 0.7715(4) 0.5063(3) 0.8693(3) 0.0181(7) Uani 1 1 d . . .
C3 C 0.8093(4) 0.4828(3) 0.9737(3) 0.0204(7) Uani 1 1 d . . .
C4 C 0.9055(4) 0.5742(3) 1.0950(3) 0.0245(7) Uani 1 1 d . . .
H4 H 0.9307 0.5576 1.1652 0.029 Uiso 1 1 calc R . .
C5 C 0.9624(5) 0.6901(3) 1.1083(4) 0.0277(8) Uani 1 1 d . . .
H5 H 1.0291 0.7551 1.1898 0.033 Uiso 1 1 calc R . .
C6 C 0.9244(4) 0.7151(3) 1.0041(4) 0.0250(8) Uani 1 1 d . . .
H6 H 0.9644 0.7965 1.0174 0.030 Uiso 1 1 calc R . .
C7 C 0.8302(4) 0.6234(3) 0.8829(3) 0.0221(7) Uani 1 1 d . . .
H7 H 0.8067 0.6397 0.8126 0.027 Uiso 1 1 calc R . .
C8 C 0.5571(4) 0.1827(3) 0.7215(3) 0.0184(7) Uani 1 1 d . . .
C9 C 0.6142(4) 0.0951(3) 0.7428(4) 0.0230(7) Uani 1 1 d . . .
H9 H 0.7152 0.1184 0.8084 0.028 Uiso 1 1 calc R . .
C10 C 0.5200(5) -0.0268(3) 0.6658(4) 0.0279(8) Uani 1 1 d . . .
H10 H 0.5545 -0.0887 0.6790 0.034 Uiso 1 1 calc R . .
C11 C 0.3766(5) -0.0566(3) 0.5706(4) 0.0253(8) Uani 1 1 d . . .
H11 H 0.3162 -0.1403 0.5149 0.030 Uiso 1 1 calc R . .
C12 C 0.4063(4) 0.1448(3) 0.6273(3) 0.0173(6) Uani 1 1 d . . .
C13 C 0.3209(4) 0.2286(3) 0.6092(3) 0.0172(6) Uani 1 1 d . . .
C14 C 0.1839(4) 0.2125(3) 0.6212(3) 0.0197(7) Uani 1 1 d . . .
C15 C 0.0916(4) 0.2758(3) 0.5851(3) 0.0227(7) Uani 1 1 d . . .
H15 H -0.0030 0.2645 0.5904 0.027 Uiso 1 1 calc R . .
C16 C 0.1385(4) 0.3558(3) 0.5410(3) 0.0236(7) Uani 1 1 d . . .
H16 H 0.0744 0.3972 0.5127 0.028 Uiso 1 1 calc R . .
C17 C 0.2792(4) 0.3742(3) 0.5390(3) 0.0202(7) Uani 1 1 d . . .
H17 H 0.3138 0.4321 0.5131 0.024 Uiso 1 1 calc R . .
C18 C 0.1468(4) 0.1358(3) 0.6802(3) 0.0201(7) Uani 1 1 d . . .
C19 C 0.1655(5) 0.0562(3) 0.8053(4) 0.0252(8) Uani 1 1 d . . .
C20 C 0.2152(5) 0.0215(4) 0.9014(4) 0.0363(9) Uani 1 1 d . . .
H20 H 0.3221 0.0516 0.9602 0.044 Uiso 1 1 calc R . .
C21 C 0.1027(6) -0.0582(4) 0.9075(5) 0.0393(10) Uani 1 1 d . . .
H21 H 0.1333 -0.0838 0.9712 0.047 Uiso 1 1 calc R . .
C22 C -0.0543(5) -0.1019(4) 0.8221(4) 0.0339(9) Uani 1 1 d . . .
H22 H -0.1283 -0.1555 0.8301 0.041 Uiso 1 1 calc R . .
C23 C -0.1055(5) -0.0697(3) 0.7266(4) 0.0272(8) Uani 1 1 d . . .
H23 H -0.2124 -0.1008 0.6676 0.033 Uiso 1 1 calc R . .
C24 C 0.0078(4) 0.0110(3) 0.7206(3) 0.0233(7) Uani 1 1 d . . .
S1 S 0.62595(14) 0.23169(12) 0.12452(11) 0.0432(3) Uani 1 1 d . . .
O1 O 0.6913(5) 0.2174(3) 0.0348(3) 0.0482(9) Uani 1 1 d . . .
C25 C 0.5500(7) 0.3506(6) 0.1257(5) 0.0561(14) Uani 1 1 d . . .
H25A H 0.4680 0.3258 0.0416 0.084 Uiso 1 1 calc R . .
H25B H 0.6340 0.4254 0.1514 0.084 Uiso 1 1 calc R . .
H25C H 0.5069 0.3652 0.1846 0.084 Uiso 1 1 calc R . .
C26 C 0.7887(6) 0.3070(6) 0.2755(5) 0.0569(15) Uani 1 1 d . . .
H26A H 0.8439 0.2522 0.2874 0.085 Uiso 1 1 calc R . .
H26B H 0.7532 0.3304 0.3390 0.085 Uiso 1 1 calc R . .
H26C H 0.8589 0.3800 0.2837 0.085 Uiso 1 1 calc R . .
H6N H -0.083(6) 0.044(5) 0.574(5) 0.038(14) Uiso 1 1 d . . .
H2N H 0.728(6) 0.316(5) 0.972(5) 0.050(16) Uiso 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'
Cl Cl 0.1484 0.1585 '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'
Pt Pt -1.7033 8.3905 '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'
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
_geom_angle_site_symmetry_3
N1 Pt1 N4 87.96(11) . .
N1 Pt1 Cl2 90.21(8) . .
N4 Pt1 Cl2 177.76(8) . .
N1 Pt1 Cl1 177.99(8) . .
N4 Pt1 Cl1 90.28(8) . .
Cl2 Pt1 Cl1 91.53(3) . .
C1 N1 C2 106.4(3) . .
C1 N1 Pt1 124.4(2) . .
C2 N1 Pt1 129.2(2) . .
C1 N2 C3 107.2(3) . .
C1 N2 H2N 124(4) . .
C3 N2 H2N 128(4) . .
C12 N3 C11 117.6(3) . .
C17 N4 C13 119.9(3) . .
C17 N4 Pt1 117.0(2) . .
C13 N4 Pt1 122.9(2) . .
C18 N5 C19 104.5(3) . .
C18 N6 C24 106.1(3) . .
C18 N6 H6N 128(4) . .
C24 N6 H6N 125(4) . .
N1 C1 N2 112.3(3) . .
N1 C1 C8 124.9(3) . .
N2 C1 C8 122.8(3) . .
N1 C2 C7 131.2(3) . .
N1 C2 C3 107.6(3) . .
C7 C2 C3 121.2(3) . .
N2 C3 C4 131.4(3) . .
N2 C3 C2 106.4(3) . .
C4 C3 C2 122.2(3) . .
C5 C4 C3 116.5(3) . .
C5 C4 H4 121.7 . .
C3 C4 H4 121.7 . .
C4 C5 C6 121.8(3) . .
C4 C5 H5 119.1 . .
C6 C5 H5 119.1 . .
C7 C6 C5 121.5(3) . .
C7 C6 H6 119.2 . .
C5 C6 H6 119.2 . .
C6 C7 C2 116.7(3) . .
C6 C7 H7 121.6 . .
C2 C7 H7 121.6 . .
C12 C8 C9 119.0(3) . .
C12 C8 C1 121.3(3) . .
C9 C8 C1 119.6(3) . .
C10 C9 C8 118.4(3) . .
C10 C9 H9 120.8 . .
C8 C9 H9 120.8 . .
C11 C10 C9 118.9(3) . .
C11 C10 H10 120.5 . .
C9 C10 H10 120.5 . .
N3 C11 C10 123.6(3) . .
N3 C11 H11 118.2 . .
C10 C11 H11 118.2 . .
N3 C12 C8 122.3(3) . .
N3 C12 C13 113.1(3) . .
C8 C12 C13 124.3(3) . .
N4 C13 C14 120.6(3) . .
N4 C13 C12 120.4(3) . .
C14 C13 C12 118.8(3) . .
C15 C14 C13 118.9(3) . .
C15 C14 C18 121.3(3) . .
C13 C14 C18 119.6(3) . .
C14 C15 C16 119.5(3) . .
C14 C15 H15 120.3 . .
C16 C15 H15 120.3 . .
C17 C16 C15 119.1(3) . .
C17 C16 H16 120.4 . .
C15 C16 H16 120.4 . .
N4 C17 C16 121.7(3) . .
N4 C17 H17 119.1 . .
C16 C17 H17 119.1 . .
N5 C18 N6 113.9(3) . .
N5 C18 C14 123.8(3) . .
N6 C18 C14 122.3(3) . .
N5 C19 C24 110.0(3) . .
N5 C19 C20 129.9(4) . .
C24 C19 C20 120.1(4) . .
C21 C20 C19 117.5(4) . .
C21 C20 H20 121.3 . .
C19 C20 H20 121.3 . .
C22 C21 C20 121.5(4) . .
C22 C21 H21 119.3 . .
C20 C21 H21 119.3 . .
C23 C22 C21 121.9(4) . .
C23 C22 H22 119.0 . .
C21 C22 H22 119.0 . .
C22 C23 C24 116.6(4) . .
C22 C23 H23 121.7 . .
C24 C23 H23 121.7 . .
N6 C24 C19 105.6(3) . .
N6 C24 C23 132.1(4) . .
C19 C24 C23 122.4(4) . .
O1 S1 C26 105.8(3) . .
O1 S1 C25 105.8(2) . .
C26 S1 C25 100.5(3) . .
S1 C25 H25A 109.5 . .
S1 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
S1 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
S1 C26 H26A 109.5 . .
S1 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
S1 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 N1 2.016(3) .
Pt1 N4 2.023(3) .
Pt1 Cl2 2.3009(8) .
Pt1 Cl1 2.3032(8) .
N1 C1 1.325(4) .
N1 C2 1.391(4) .
N2 C1 1.343(4) .
N2 C3 1.382(5) .
N2 H2N 0.91(6) .
N3 C12 1.345(4) .
N3 C11 1.351(5) .
N4 C17 1.350(4) .
N4 C13 1.355(4) .
N5 C18 1.311(5) .
N5 C19 1.390(5) .
N6 C18 1.363(5) .
N6 C24 1.383(5) .
N6 H6N 0.85(5) .
C1 C8 1.472(5) .
C2 C7 1.393(5) .
C2 C3 1.404(5) .
C3 C4 1.389(5) .
C4 C5 1.378(6) .
C4 H4 0.9500 .
C5 C6 1.414(6) .
C5 H5 0.9500 .
C6 C7 1.387(5) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C12 1.393(5) .
C8 C9 1.397(5) .
C9 C10 1.388(5) .
C9 H9 0.9500 .
C10 C11 1.370(6) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C12 C13 1.504(5) .
C13 C14 1.404(5) .
C14 C15 1.387(5) .
C14 C18 1.479(5) .
C15 C16 1.390(5) .
C15 H15 0.9500 .
C16 C17 1.378(5) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C19 C24 1.394(5) .
C19 C20 1.402(6) .
C20 C21 1.384(6) .
C20 H20 0.9500 .
C21 C22 1.393(7) .
C21 H21 0.9500 .
C22 C23 1.377(6) .
C22 H22 0.9500 .
C23 C24 1.396(5) .
C23 H23 0.9500 .
S1 O1 1.491(4) .
S1 C26 1.772(5) .
S1 C25 1.802(6) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
