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#$Date: 2021-12-15 11:18:21 +0200 (Wed, 15 Dec 2021) $
#$Revision: 271441 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/57/1565768.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_1565768
loop_
_publ_author_name
'Niknam, Fatemeh'
'Hamidizadeh, Peyman'
'Nabavizadeh, S. Masoud'
'Niroomand Hosseini, Fatemeh'
'Hoseini, S. Jafar'
'Ford, Peter C.'
'Abu-Omar, Mahdi M.'
_publ_section_title
;
 Synthesis, structural characterization, and luminescence properties of
 mono- and di-nuclear platinum(II) complexes containing
 2-(2-pyridyl)-benzimidazole
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119133
_journal_paper_doi               10.1016/j.ica.2019.119133
_journal_volume                  498
_journal_year                    2019
_chemical_formula_sum            'C16 H18 Cl3 N3 O Pt S'
_chemical_formula_weight         601.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 98.994(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.739(12)
_cell_length_b                   9.095(3)
_cell_length_c                   15.149(5)
_cell_measurement_reflns_used    1093
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.8
_cell_measurement_theta_min      2.65
_cell_volume                     3911(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.0922
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8746
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.251
_diffrn_reflns_theta_min         1.435
_exptl_absorpt_coefficient_mu    7.702
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.044
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.633
_refine_diff_density_min         -1.576
_refine_diff_density_rms         0.249
_refine_ls_extinction_coef       0.00012(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.845
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         4282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.845
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0800P)²+0.2000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1281
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3013
_reflns_number_total             4282
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2019-498-118133.cif
_cod_data_source_block           08232018_2_0m
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1565768
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.308
_shelx_estimated_absorpt_t_max   0.513
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6620(3) 0.4805(10) 0.5103(6) 0.017(2) Uani 1 1 d . . . . .
H1 H 0.6325 0.4487 0.5241 0.021 Uiso 1 1 calc R U . . .
C2 C 0.6623(4) 0.5934(10) 0.4507(6) 0.023(2) Uani 1 1 d . . . . .
H2 H 0.6339 0.6407 0.4248 0.028 Uiso 1 1 calc R U . . .
C3 C 0.7057(4) 0.6366(10) 0.4293(6) 0.021(2) Uani 1 1 d . . . . .
H3 H 0.7071 0.7140 0.3877 0.026 Uiso 1 1 calc R U . . .
C4 C 0.7464(3) 0.5685(10) 0.4677(6) 0.0135(18) Uani 1 1 d . . . . .
H4 H 0.7759 0.5952 0.4516 0.016 Uiso 1 1 calc R U . . .
C5 C 0.7434(3) 0.4588(9) 0.5311(6) 0.0150(18) Uani 1 1 d . . . . .
C6 C 0.7846(3) 0.3859(9) 0.5799(5) 0.0119(17) Uani 1 1 d . . . . .
C7 C 0.8538(3) 0.3213(9) 0.6367(6) 0.0161(19) Uani 1 1 d . . . . .
C8 C 0.9026(4) 0.3000(11) 0.6583(7) 0.026(2) Uani 1 1 d . . . . .
H8 H 0.9239 0.3538 0.6286 0.031 Uiso 1 1 calc R U . . .
C9 C 0.9187(3) 0.1995(11) 0.7232(7) 0.024(2) Uani 1 1 d . . . . .
H9 H 0.9517 0.1852 0.7400 0.029 Uiso 1 1 calc R U . . .
C10 C 0.8869(3) 0.1169(10) 0.7654(6) 0.024(2) Uani 1 1 d . . . . .
H10 H 0.8989 0.0475 0.8101 0.028 Uiso 1 1 calc R U . . .
C11 C 0.8389(3) 0.1341(10) 0.7438(6) 0.020(2) Uani 1 1 d . . . . .
H11 H 0.8182 0.0788 0.7740 0.024 Uiso 1 1 calc R U . . .
C12 C 0.8213(3) 0.2325(9) 0.6778(5) 0.0153(19) Uani 1 1 d . . . . .
C13 C 0.7249(4) 0.0762(11) 0.7404(6) 0.024(2) Uani 1 1 d . . . . .
H13A H 0.7411 -0.0040 0.7146 0.036 Uiso 1 1 calc R U . . .
H13B H 0.6961 0.0383 0.7595 0.036 Uiso 1 1 calc R U . . .
H13C H 0.7456 0.1171 0.7921 0.036 Uiso 1 1 calc R U . . .
C14 C 0.6155(4) 0.1895(11) 0.7525(6) 0.025(2) Uani 1 1 d . . . . .
H14A H 0.6156 0.2913 0.7737 0.037 Uiso 1 1 calc R U . . .
H14B H 0.6376 0.1309 0.7943 0.037 Uiso 1 1 calc R U . . .
H14C H 0.5838 0.1484 0.7486 0.037 Uiso 1 1 calc R U . . .
C15 C 0.6212(3) -0.0011(10) 0.6123(6) 0.022(2) Uani 1 1 d . . . . .
H15A H 0.5876 -0.0214 0.6107 0.033 Uiso 1 1 calc R U . . .
H15B H 0.6398 -0.0667 0.6556 0.033 Uiso 1 1 calc R U . . .
H15C H 0.6296 -0.0177 0.5529 0.033 Uiso 1 1 calc R U . . .
C16 C 0.4907(4) 0.2850(12) 0.5637(7) 0.032(3) Uani 1 1 d . . . . .
H16 H 0.5247 0.3043 0.5613 0.038 Uiso 1 1 calc R U . . .
Cl1 Cl 0.48521(12) 0.1104(4) 0.6095(2) 0.0494(8) Uani 1 1 d . . . . .
Cl2 Cl 0.45953(15) 0.2942(4) 0.4566(2) 0.0683(12) Uani 1 1 d . . . . .
Cl3 Cl 0.46957(14) 0.4211(5) 0.6297(3) 0.0801(15) Uani 1 1 d . . . . .
N1 N 0.7012(3) 0.4120(8) 0.5506(4) 0.0146(11) Uani 1 1 d . . . . .
N2 N 0.7767(3) 0.2780(8) 0.6396(5) 0.0146(11) Uani 1 1 d . . . . .
N3 N 0.8289(3) 0.4145(8) 0.5745(5) 0.0196(17) Uani 1 1 d . . . . .
O1 O 0.5977(2) 0.2766(7) 0.5881(5) 0.0234(15) Uani 1 1 d . . . . .
Pt1 Pt 0.70764(2) 0.23726(3) 0.64651(2) 0.01336(14) Uani 1 1 d . . . . .
S1 S 0.63320(8) 0.1854(3) 0.64467(14) 0.0167(5) 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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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'
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 C1 C2 123.7(9) . .
N1 C1 H1 118.2 . .
C2 C1 H1 118.2 . .
C1 C2 C3 117.6(9) . .
C1 C2 H2 121.2 . .
C3 C2 H2 121.2 . .
C4 C3 C2 120.6(8) . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C3 C4 C5 118.3(8) . .
C3 C4 H4 120.8 . .
C5 C4 H4 120.8 . .
N1 C5 C4 121.7(8) . .
N1 C5 C6 115.5(8) . .
C4 C5 C6 122.8(8) . .
N3 C6 N2 116.3(8) . .
N3 C6 C5 126.7(8) . .
N2 C6 C5 117.0(8) . .
N3 C7 C8 129.5(9) . .
N3 C7 C12 109.6(8) . .
C8 C7 C12 120.8(8) . .
C9 C8 C7 118.3(9) . .
C9 C8 H8 120.8 . .
C7 C8 H8 120.8 . .
C8 C9 C10 120.6(9) . .
C8 C9 H9 119.7 . .
C10 C9 H9 119.7 . .
C11 C10 C9 121.9(9) . .
C11 C10 H10 119.1 . .
C9 C10 H10 119.1 . .
C10 C11 C12 119.3(9) . .
C10 C11 H11 120.4 . .
C12 C11 H11 120.4 . .
C11 C12 N2 135.2(9) . .
C11 C12 C7 119.0(8) . .
N2 C12 C7 105.7(7) . .
Pt1 C13 H13A 109.5 . .
Pt1 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
Pt1 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
S1 C14 H14A 109.5 . .
S1 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
S1 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
S1 C15 H15A 109.5 . .
S1 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
S1 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
Cl2 C16 Cl1 110.5(6) . .
Cl2 C16 Cl3 109.0(6) . .
Cl1 C16 Cl3 110.7(6) . .
Cl2 C16 H16 108.9 . .
Cl1 C16 H16 108.9 . .
Cl3 C16 H16 108.9 . .
C1 N1 C5 117.9(8) . .
C1 N1 Pt1 128.9(6) . .
C5 N1 Pt1 113.2(6) . .
C6 N2 C12 104.5(7) . .
C6 N2 Pt1 115.2(6) . .
C12 N2 Pt1 140.3(6) . .
C6 N3 C7 103.9(7) . .
N2 Pt1 C13 92.0(3) . .
N2 Pt1 N1 79.2(3) . .
C13 Pt1 N1 171.1(3) . .
N2 Pt1 S1 175.9(2) . .
C13 Pt1 S1 89.1(3) . .
N1 Pt1 S1 99.8(2) . .
O1 S1 C15 106.7(4) . .
O1 S1 C14 104.5(5) . .
C15 S1 C14 101.6(5) . .
O1 S1 Pt1 118.0(3) . .
C15 S1 Pt1 110.8(3) . .
C14 S1 Pt1 113.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.347(11) .
C1 C2 1.369(12) .
C1 H1 0.9500 .
C2 C3 1.394(14) .
C2 H2 0.9500 .
C3 C4 1.370(12) .
C3 H3 0.9500 .
C4 C5 1.397(12) .
C4 H4 0.9500 .
C5 N1 1.361(11) .
C5 C6 1.455(12) .
C6 N3 1.314(11) .
C6 N2 1.377(10) .
C7 N3 1.380(11) .
C7 C8 1.403(13) .
C7 C12 1.448(13) .
C8 C9 1.369(14) .
C8 H8 0.9500 .
C9 C10 1.413(14) .
C9 H9 0.9500 .
C10 C11 1.374(13) .
C10 H10 0.9500 .
C11 C12 1.378(11) .
C11 H11 0.9500 .
C12 N2 1.384(11) .
C13 Pt1 2.048(9) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 S1 1.784(10) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 S1 1.784(9) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 Cl2 1.729(11) .
C16 Cl1 1.749(11) .
C16 Cl3 1.758(12) .
C16 H16 1.0000 .
N1 Pt1 2.142(7) .
N2 Pt1 2.038(8) .
O1 S1 1.480(7) .
Pt1 S1 2.187(3) .
