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#$Date: 2023-12-11 22:37:29 +0200 (Mon, 11 Dec 2023) $
#$Revision: 288216 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/56/8105635.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_8105635
loop_
_publ_author_name
'Ha, Kwang'
_publ_section_title
;
 The crystal structure of trans-dichlorido-bis(pyridine-2-carboxylato-κ2
 N,O)platinum(IV), C12H8Cl2N2O4Pt
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              333
_journal_page_last               334
_journal_paper_doi               10.1515/ncrs-2018-0396
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C12 H8 Cl2 N2 O4 Pt'
_chemical_formula_sum            'C12 H8 Cl2 N2 O4 Pt'
_chemical_formula_weight         510.19
_chemical_name_systematic
;
trans-dichloridobis(pyridine-2-carboxylato-κ²N,O)platinum(IV) 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                83.8311(19)
_cell_angle_beta                 88.1577(16)
_cell_angle_gamma                86.8053(17)
_cell_formula_units_Z            2
_cell_length_a                   6.6940(3)
_cell_length_b                   9.5552(6)
_cell_length_c                   10.7954(6)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.11
_cell_measurement_theta_min      2.71
_cell_volume                     685.20(7)
_computing_cell_refinement       'Bruker SAINT [1]'
_computing_data_collection       'Bruker APEX2 [1]'
_computing_data_reduction        'Bruker SAINT [1]'
_computing_molecular_graphics    'ORTEP-III [3]'
_computing_publication_material  'SHELXL-2014/7 [2]'
_computing_structure_refinement  'SHELXL-2014/7 [2]'
_computing_structure_solution    'SHELXL-2014/7 [2]'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23783
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.136
_diffrn_reflns_theta_min         2.147
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    10.645
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.3917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016) [1]'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.473
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.492
_refine_diff_density_min         -1.014
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2719
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0244
_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)+(0.0099P)²+1.8238P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0538
_refine_ls_wR_factor_ref         0.0601
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2058
_reflns_number_total             2719
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2018-0396_suppl.cif
_cod_data_source_block           PtCl2(pic)2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_database_code               8105635
_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   0.250
_shelx_estimated_absorpt_t_max   0.483
loop_
_space_group_symop_operation_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_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
Pt1 Pt 0.0000 0.0000 1.0000 0.01617(9) Uani 1 2 d S . P . .
Cl1 Cl 0.1692(2) -0.21830(16) 1.02341(15) 0.0288(3) Uani 1 1 d . . . . .
O1 O -0.1672(5) -0.0657(4) 0.8690(4) 0.0230(9) Uani 1 1 d . . . . .
O2 O -0.1734(6) -0.0815(5) 0.6653(4) 0.0330(11) Uani 1 1 d . . . . .
N1 N 0.1773(6) 0.0537(5) 0.8518(4) 0.0192(10) Uani 1 1 d . . . . .
C1 C 0.3514(8) 0.1175(6) 0.8537(6) 0.0246(13) Uani 1 1 d . . . . .
H1 H 0.3961 0.1437 0.9292 0.029 Uiso 1 1 calc R U . . .
C2 C 0.4650(9) 0.1447(7) 0.7453(6) 0.0270(13) Uani 1 1 d . . . . .
H2 H 0.5847 0.1915 0.7464 0.032 Uiso 1 1 calc R U . . .
C3 C 0.4009(8) 0.1026(6) 0.6359(6) 0.0274(14) Uani 1 1 d . . . . .
H3 H 0.4798 0.1169 0.5625 0.033 Uiso 1 1 calc R U . . .
C4 C 0.2202(8) 0.0390(6) 0.6340(5) 0.0231(13) Uani 1 1 d . . . . .
H4 H 0.1733 0.0121 0.5593 0.028 Uiso 1 1 calc R U . . .
C5 C 0.1105(8) 0.0160(6) 0.7440(5) 0.0190(12) Uani 1 1 d . . . . .
C6 C -0.0886(8) -0.0483(6) 0.7549(5) 0.0200(12) Uani 1 1 d . . . . .
Pt2 Pt 0.0000 0.5000 0.5000 0.01607(9) Uani 1 2 d S . P . .
Cl2 Cl 0.1491(2) 0.71383(16) 0.47479(14) 0.0274(3) Uani 1 1 d . . . . .
O3 O -0.1810(5) 0.5627(4) 0.3587(4) 0.0232(9) Uani 1 1 d . . . . .
O4 O -0.2068(6) 0.5573(5) 0.1543(4) 0.0304(10) Uani 1 1 d . . . . .
N2 N 0.1775(6) 0.4368(5) 0.3608(4) 0.0191(10) Uani 1 1 d . . . . .
C7 C 0.3650(8) 0.3805(6) 0.3742(6) 0.0236(13) Uani 1 1 d . . . . .
H7 H 0.4220 0.3667 0.4533 0.028 Uiso 1 1 calc R U . . .
C8 C 0.4731(9) 0.3431(6) 0.2708(6) 0.0272(14) Uani 1 1 d . . . . .
H8 H 0.6035 0.3023 0.2797 0.033 Uiso 1 1 calc R U . . .
C9 C 0.3901(9) 0.3656(7) 0.1540(6) 0.0322(15) Uani 1 1 d . . . . .
H9 H 0.4634 0.3410 0.0831 0.039 Uiso 1 1 calc R U . . .
C10 C 0.1973(9) 0.4249(6) 0.1438(6) 0.0265(14) Uani 1 1 d . . . . .
H10 H 0.1375 0.4408 0.0656 0.032 Uiso 1 1 calc R U . . .
C11 C 0.0950(8) 0.4599(6) 0.2483(5) 0.0203(12) Uani 1 1 d . . . . .
C12 C -0.1119(8) 0.5309(6) 0.2481(6) 0.0232(13) 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'
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'
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 N1 180.0 . 2_557
N1 Pt1 O1 81.81(17) . .
N1 Pt1 O1 98.19(17) 2_557 .
N1 Pt1 O1 98.19(17) . 2_557
N1 Pt1 O1 81.81(17) 2_557 2_557
O1 Pt1 O1 180.0 . 2_557
N1 Pt1 Cl1 91.08(13) . 2_557
N1 Pt1 Cl1 88.92(13) 2_557 2_557
O1 Pt1 Cl1 90.17(12) . 2_557
O1 Pt1 Cl1 89.83(12) 2_557 2_557
N1 Pt1 Cl1 88.92(13) . .
N1 Pt1 Cl1 91.08(13) 2_557 .
O1 Pt1 Cl1 89.83(12) . .
O1 Pt1 Cl1 90.17(12) 2_557 .
Cl1 Pt1 Cl1 180.00(4) 2_557 .
C6 O1 Pt1 114.5(3) . .
C1 N1 C5 120.5(5) . .
C1 N1 Pt1 125.8(4) . .
C5 N1 Pt1 113.7(4) . .
N1 C1 C2 120.4(5) . .
N1 C1 H1 119.8 . .
C2 C1 H1 119.8 . .
C3 C2 C1 119.3(6) . .
C3 C2 H2 120.3 . .
C1 C2 H2 120.3 . .
C2 C3 C4 120.0(5) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C5 C4 C3 118.6(5) . .
C5 C4 H4 120.7 . .
C3 C4 H4 120.7 . .
N1 C5 C4 121.1(5) . .
N1 C5 C6 114.7(5) . .
C4 C5 C6 124.3(5) . .
O2 C6 O1 122.2(5) . .
O2 C6 C5 122.6(5) . .
O1 C6 C5 115.2(5) . .
O3 Pt2 O3 180.0 2_566 .
O3 Pt2 N2 98.22(17) 2_566 .
O3 Pt2 N2 81.78(17) . .
O3 Pt2 N2 81.78(17) 2_566 2_566
O3 Pt2 N2 98.22(17) . 2_566
N2 Pt2 N2 180.0 . 2_566
O3 Pt2 Cl2 89.17(12) 2_566 .
O3 Pt2 Cl2 90.83(12) . .
N2 Pt2 Cl2 88.86(14) . .
N2 Pt2 Cl2 91.14(14) 2_566 .
O3 Pt2 Cl2 90.83(12) 2_566 2_566
O3 Pt2 Cl2 89.17(12) . 2_566
N2 Pt2 Cl2 91.14(14) . 2_566
N2 Pt2 Cl2 88.86(14) 2_566 2_566
Cl2 Pt2 Cl2 180.0 . 2_566
C12 O3 Pt2 114.8(3) . .
C11 N2 C7 121.2(5) . .
C11 N2 Pt2 113.9(4) . .
C7 N2 Pt2 124.9(4) . .
N2 C7 C8 119.4(5) . .
N2 C7 H7 120.3 . .
C8 C7 H7 120.3 . .
C7 C8 C9 120.2(6) . .
C7 C8 H8 119.9 . .
C9 C8 H8 119.9 . .
C10 C9 C8 118.7(6) . .
C10 C9 H9 120.7 . .
C8 C9 H9 120.7 . .
C11 C10 C9 119.3(6) . .
C11 C10 H10 120.3 . .
C9 C10 H10 120.3 . .
N2 C11 C10 121.1(5) . .
N2 C11 C12 114.7(5) . .
C10 C11 C12 124.1(5) . .
O4 C12 O3 122.7(5) . .
O4 C12 C11 122.5(5) . .
O3 C12 C11 114.7(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 N1 2.000(5) .
Pt1 N1 2.000(5) 2_557
Pt1 O1 2.004(4) .
Pt1 O1 2.004(4) 2_557
Pt1 Cl1 2.3106(15) 2_557
Pt1 Cl1 2.3106(15) .
O1 C6 1.322(7) .
O2 C6 1.216(7) .
N1 C1 1.346(7) .
N1 C5 1.352(7) .
C1 C2 1.384(8) .
C1 H1 0.9400 .
C2 C3 1.377(8) .
C2 H2 0.9400 .
C3 C4 1.385(8) .
C3 H3 0.9400 .
C4 C5 1.380(8) .
C4 H4 0.9400 .
C5 C6 1.494(8) .
Pt2 O3 1.999(4) 2_566
Pt2 O3 1.999(4) .
Pt2 N2 2.009(4) .
Pt2 N2 2.009(4) 2_566
Pt2 Cl2 2.3098(15) .
Pt2 Cl2 2.3099(15) 2_566
O3 C12 1.326(7) .
O4 C12 1.209(7) .
N2 C11 1.342(7) .
N2 C7 1.344(7) .
C7 C8 1.378(8) .
C7 H7 0.9400 .
C8 C9 1.385(9) .
C8 H8 0.9400 .
C9 C10 1.383(8) .
C9 H9 0.9400 .
C10 C11 1.364(8) .
C10 H10 0.9400 .
C11 C12 1.508(8) .
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
C4 H4 O2 0.94 2.44 3.236(7) 141.8 2_556
C10 H10 O4 0.94 2.40 3.203(7) 142.9 2_565
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
C5 N1 C1 C2 -0.3(8) . . . .
Pt1 N1 C1 C2 177.6(4) . . . .
N1 C1 C2 C3 -1.7(9) . . . .
C1 C2 C3 C4 2.7(9) . . . .
C2 C3 C4 C5 -1.7(9) . . . .
C1 N1 C5 C4 1.3(8) . . . .
Pt1 N1 C5 C4 -176.8(4) . . . .
C1 N1 C5 C6 -177.6(5) . . . .
Pt1 N1 C5 C6 4.3(6) . . . .
C3 C4 C5 N1 -0.3(8) . . . .
C3 C4 C5 C6 178.5(5) . . . .
Pt1 O1 C6 O2 -179.1(5) . . . .
Pt1 O1 C6 C5 0.4(6) . . . .
N1 C5 C6 O2 176.3(5) . . . .
C4 C5 C6 O2 -2.5(9) . . . .
N1 C5 C6 O1 -3.2(7) . . . .
C4 C5 C6 O1 178.0(5) . . . .
C11 N2 C7 C8 -1.3(8) . . . .
Pt2 N2 C7 C8 -179.0(4) . . . .
N2 C7 C8 C9 1.0(9) . . . .
C7 C8 C9 C10 -0.5(9) . . . .
C8 C9 C10 C11 0.2(9) . . . .
C7 N2 C11 C10 1.1(9) . . . .
Pt2 N2 C11 C10 179.0(4) . . . .
C7 N2 C11 C12 -176.8(5) . . . .
Pt2 N2 C11 C12 1.2(6) . . . .
C9 C10 C11 N2 -0.5(9) . . . .
C9 C10 C11 C12 177.1(6) . . . .
Pt2 O3 C12 O4 177.3(5) . . . .
Pt2 O3 C12 C11 -2.9(6) . . . .
N2 C11 C12 O4 -179.1(6) . . . .
C10 C11 C12 O4 3.1(10) . . . .
N2 C11 C12 O3 1.2(8) . . . .
C10 C11 C12 O3 -176.6(5) . . . .
