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#$Date: 2022-05-04 10:55:05 +0300 (Wed, 04 May 2022) $
#$Revision: 274872 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/51/8105129.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_8105129
loop_
_publ_author_name
'Kiwada, Tatsuto'
'Hirasaki, Aika'
'Odani, Akira'
_publ_section_title
;
 Crystal structure of
 dichlorido-(4,4′-dichloro-2,2′-bipyridine-κ2
 N,N′)platinum(II) --- acetone (1/1), C13H12Cl4N2PtO
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              423
_journal_page_last               424
_journal_paper_doi               10.1515/ncrs-2019-0728
_journal_volume                  235
_journal_year                    2020
_chemical_formula_sum            'C13 H12 Cl4 N2 O Pt'
_chemical_formula_weight         549.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 93.441(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.497(4)
_cell_length_b                   6.8214(15)
_cell_length_c                   14.183(3)
_cell_measurement_reflns_used    7488
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.33
_cell_volume                     1689.7(6)
_computing_cell_refinement       'RAPID AUTO (Rigaku)'
_computing_data_collection       'RAPID AUTO (Rigaku)'
_computing_data_reduction        'RAPID AUTO (Rigaku)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku CCD Diffractometer'
_diffrn_measurement_method       'phi or omega oscillation scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8112
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.422
_diffrn_reflns_theta_min         2.332
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    8.934
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.322
_refine_diff_density_min         -1.683
_refine_diff_density_rms         0.226
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0289P)²+4.8553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0696
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1962
_reflns_number_total             2089
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2019-0728_suppl.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               8105129
_shelx_shelxl_version_number     2018/3
_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   0.108
_shelx_estimated_absorpt_t_max   0.348
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_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 0.1021(4) 0.000000 1.0676(5) 0.0515(16) Uani 1 2 d S T P . .
H1 H 0.080403 0.000000 1.004559 0.062 Uiso 1 2 calc R U P . .
C2 C 0.0544(4) 0.000000 1.1417(6) 0.0542(17) Uani 1 2 d S T P . .
H2 H 0.000373 0.000000 1.129984 0.065 Uiso 1 2 calc R U P . .
C3 C 0.0852(4) 0.000000 1.2295(5) 0.0481(15) Uani 1 2 d S T P . .
C4 C 0.1648(3) 0.000000 1.2480(5) 0.0410(13) Uani 1 2 d S T P . .
H4 H 0.186619 0.000000 1.311030 0.049 Uiso 1 2 calc R U P . .
C5 C 0.2104(3) 0.000000 1.1728(4) 0.0335(11) Uani 1 2 d S T P . .
C6 C 0.2947(3) 0.000000 1.1814(5) 0.0375(12) Uani 1 2 d S T P . .
C7 C 0.3358(3) 0.000000 1.2675(5) 0.0451(14) Uani 1 2 d S T P . .
H7 H 0.310840 0.000000 1.325197 0.054 Uiso 1 2 calc R U P . .
C8 C 0.4148(4) 0.000000 1.2665(6) 0.0527(17) Uani 1 2 d S T P . .
C9 C 0.4500(4) 0.000000 1.1829(7) 0.0590(19) Uani 1 2 d S T P . .
H9 H 0.504316 0.000000 1.182394 0.071 Uiso 1 2 calc R U P . .
C10 C 0.4057(4) 0.000000 1.1002(6) 0.0496(16) Uani 1 2 d S T P . .
H10 H 0.430292 0.000000 1.042235 0.059 Uiso 1 2 calc R U P . .
C11 C 0.2395(5) 0.000000 1.5454(6) 0.062(2) Uani 1 2 d S T P . .
C12 C 0.1614(7) 0.000000 1.5823(9) 0.105(4) Uani 1 2 d S T P . .
C13 C 0.3073(7) 0.000000 1.6141(9) 0.104(4) Uani 1 2 d S T P . .
Cl1 Cl 0.16474(11) 0.000000 0.85612(12) 0.0521(4) Uani 1 2 d S T P . .
Cl2 Cl 0.34993(11) 0.000000 0.87534(14) 0.0574(4) Uani 1 2 d S T P . .
H12A H 0.290077 0.000000 1.678595 0.156 Uiso 1 2 calc R U P . .
H12B H 0.338175 -0.117302 1.604436 0.156 Uiso 0.5 1 calc R U P . .
H12C H 0.338175 0.117302 1.604436 0.156 Uiso 0.5 1 calc R U P . .
Cl3 Cl 0.02747(12) 0.000000 1.32464(17) 0.0785(7) Uani 1 2 d S T P . .
H13A H 0.165793 0.000000 1.651536 0.157 Uiso 1 2 calc R U P . .
H13B H 0.133588 0.117302 1.559843 0.157 Uiso 0.5 1 calc R U P . .
H13C H 0.133588 -0.117302 1.559843 0.157 Uiso 0.5 1 calc R U P . .
Cl4 Cl 0.46834(13) 0.000000 1.3739(2) 0.0826(7) Uani 1 2 d S T P . .
N1 N 0.1793(3) 0.000000 1.0832(4) 0.0381(10) Uani 1 2 d S T P . .
N2 N 0.3283(3) 0.000000 1.0976(4) 0.0404(11) Uani 1 2 d S T P . .
O1 O 0.2472(4) 0.000000 1.4622(5) 0.087(2) Uani 1 2 d S T P . .
Pt1 Pt 0.25560(2) 0.000000 0.98139(2) 0.03689(10) Uani 1 2 d S T P . .
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'
O O 0.0106 0.0060 '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_site_symmetry_1
_geom_angle_site_symmetry_3
N2 Pt1 N1 80.1(2) . .
N2 Pt1 Cl2 95.27(15) . .
N1 Pt1 Cl2 175.38(15) . .
N2 Pt1 Cl1 175.60(14) . .
N1 Pt1 Cl1 95.49(15) . .
Cl2 Pt1 Cl1 89.13(8) . .
C5 N1 C1 119.6(6) . .
C5 N1 Pt1 115.2(4) . .
C1 N1 Pt1 125.2(5) . .
C10 N2 C6 117.5(6) . .
C10 N2 Pt1 127.1(5) . .
C6 N2 Pt1 115.4(4) . .
N2 C6 C7 123.0(6) . .
N2 C6 C5 114.3(5) . .
C7 C6 C5 122.7(6) . .
N1 C5 C4 120.8(5) . .
N1 C5 C6 115.0(5) . .
C4 C5 C6 124.1(6) . .
C6 C7 C8 117.3(7) . .
C6 C7 H7 121.3 . .
C8 C7 H7 121.3 . .
C5 C4 C3 118.2(6) . .
C5 C4 H4 120.9 . .
C3 C4 H4 120.9 . .
C2 C3 C4 121.2(6) . .
C2 C3 Cl3 120.5(5) . .
C4 C3 Cl3 118.3(6) . .
C9 C8 C7 120.8(7) . .
C9 C8 Cl4 120.8(6) . .
C7 C8 Cl4 118.4(6) . .
C10 C9 C8 118.8(6) . .
C10 C9 H9 120.6 . .
C8 C9 H9 120.6 . .
N2 C10 C9 122.6(7) . .
N2 C10 H10 118.7 . .
C9 C10 H10 118.7 . .
C3 C2 C1 119.0(6) . .
C3 C2 H2 120.5 . .
C1 C2 H2 120.5 . .
N1 C1 C2 121.2(7) . .
N1 C1 H1 119.4 . .
C2 C1 H1 119.4 . .
O1 C11 C13 120.8(10) . .
O1 C11 C12 120.5(10) . .
C13 C11 C12 118.7(10) . .
C11 C12 H13A 109.5 . .
C11 C12 H13B 109.5 . .
H13A C12 H13B 109.5 . .
C11 C12 H13C 109.5 . .
H13A C12 H13C 109.5 . .
H13B C12 H13C 109.5 . .
C11 C13 H12A 109.5 . .
C11 C13 H12B 109.5 . .
H12A C13 H12B 109.5 . .
C11 C13 H12C 109.5 . .
H12A C13 H12C 109.5 . .
H12B C13 H12C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 N2 2.021(6) .
Pt1 N1 2.024(5) .
Pt1 Cl2 2.2988(17) .
Pt1 Cl1 2.3119(19) .
Cl3 C3 1.733(7) .
Cl4 C8 1.740(8) .
N1 C5 1.351(8) .
N1 C1 1.356(8) .
N2 C10 1.353(8) .
N2 C6 1.359(8) .
C6 C7 1.379(9) .
C6 C5 1.472(8) .
C5 C4 1.370(8) .
C7 C8 1.384(9) .
C7 H7 0.9500 .
C4 C3 1.403(9) .
C4 H4 0.9500 .
C3 C2 1.328(11) .
C8 C9 1.369(12) .
C9 C10 1.367(11) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C2 C1 1.380(10) .
C2 H2 0.9500 .
C1 H1 0.9500 .
O1 C11 1.196(10) .
C11 C13 1.489(14) .
C11 C12 1.491(14) .
C12 H13A 0.9800 .
C12 H13B 0.9800 .
C12 H13C 0.9800 .
C13 H12A 0.9800 .
C13 H12B 0.9800 .
C13 H12C 0.9800 .
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C10 N2 C6 C7 0.000(3) . . . .
Pt1 N2 C6 C7 180.000(2) . . . .
C10 N2 C6 C5 180.000(2) . . . .
Pt1 N2 C6 C5 0.000(2) . . . .
C1 N1 C5 C4 0.000(3) . . . .
Pt1 N1 C5 C4 180.000(2) . . . .
C1 N1 C5 C6 180.000(2) . . . .
Pt1 N1 C5 C6 0.000(2) . . . .
N2 C6 C5 N1 0.000(2) . . . .
C7 C6 C5 N1 180.000(2) . . . .
N2 C6 C5 C4 180.000(3) . . . .
C7 C6 C5 C4 0.000(3) . . . .
N2 C6 C7 C8 0.000(3) . . . .
C5 C6 C7 C8 180.000(3) . . . .
N1 C5 C4 C3 0.000(3) . . . .
C6 C5 C4 C3 180.000(3) . . . .
C5 C4 C3 C2 0.000(3) . . . .
C5 C4 C3 Cl3 180.000(2) . . . .
C6 C7 C8 C9 0.000(4) . . . .
C6 C7 C8 Cl4 180.000(2) . . . .
C7 C8 C9 C10 0.000(4) . . . .
Cl4 C8 C9 C10 180.000(3) . . . .
C6 N2 C10 C9 0.000(3) . . . .
Pt1 N2 C10 C9 180.000(2) . . . .
C8 C9 C10 N2 0.000(3) . . . .
C4 C3 C2 C1 0.000(4) . . . .
Cl3 C3 C2 C1 180.000(3) . . . .
C5 N1 C1 C2 0.000(3) . . . .
Pt1 N1 C1 C2 180.000(2) . . . .
C3 C2 C1 N1 0.000(3) . . . .
