#------------------------------------------------------------------------------
#$Date: 2021-09-15 12:06:18 +0300 (Wed, 15 Sep 2021) $
#$Revision: 269153 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/46/1564657.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_1564657
loop_
_publ_author_name
'Abo-Amer, Anwar'
'Boyle, Paul D.'
'Puddephatt, Richard J.'
_publ_section_title
;
 Push-pull ligands and the oxidation of monomethylplatinum(II) complexes
 with oxygen or hydrogen peroxide
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119580
_journal_paper_doi               10.1016/j.ica.2020.119580
_journal_volume                  507
_journal_year                    2020
_chemical_formula_sum            'C20 H21 Cl N4 O4 Pt'
_chemical_formula_weight         611.95
_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   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90.697(14)
_cell_angle_beta                 104.852(19)
_cell_angle_gamma                91.425(18)
_cell_formula_units_Z            2
_cell_length_a                   8.169(4)
_cell_length_b                   9.244(4)
_cell_length_c                   15.374(6)
_cell_measurement_reflns_used    3699
_cell_measurement_temperature    110
_cell_measurement_theta_max      23.89
_cell_measurement_theta_min      2.20
_cell_volume                     1121.6(9)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1112
_diffrn_reflns_av_unetI/netI     0.1267
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22810
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.715
_diffrn_reflns_theta_min         2.574
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    6.407
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.103
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.024
_refine_diff_density_max         1.780
_refine_diff_density_min         -2.494
_refine_diff_density_rms         0.245
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         6297
_refine_ls_number_restraints     282
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0471
_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)+(0.0234P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0847
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4578
_reflns_number_total             6297
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-507-119580.cif
_cod_data_source_block           6
_cod_original_cell_volume        1121.5(8)
_cod_database_code               1564657
_shelx_shelxl_version_number     2016/6
_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   0.558
_shelx_estimated_absorpt_t_max   0.861
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 0.70765(3) 0.50963(3) 0.26795(2) 0.01817(7) Uani 1 1 d . . . . .
O1 O 0.5568(5) 0.5710(4) 0.1459(3) 0.0228(9) Uani 1 1 d . . . . .
O2 O 0.8631(5) 0.4539(4) 0.3851(3) 0.0220(9) Uani 1 1 d . . . . .
H2H H 0.843456 0.364880 0.389044 0.033 Uiso 1 1 d R U . . .
N1 N 0.9112(6) 0.5524(5) 0.2205(3) 0.0202(11) Uani 1 1 d . . . . .
N2 N 0.5187(6) 0.5159(5) 0.3304(3) 0.0195(11) Uani 1 1 d . . . . .
N3 N 0.7457(6) 0.7275(5) 0.3147(3) 0.0202(11) Uani 1 1 d . . . . .
C1 C 0.6750(8) 0.2946(6) 0.2276(4) 0.0237(14) Uani 1 1 d . . . . .
H1A H 0.785862 0.250189 0.237827 0.036 Uiso 1 1 calc R U . . .
H1B H 0.616712 0.287700 0.163421 0.036 Uiso 1 1 calc R U . . .
H1C H 0.606954 0.243917 0.262395 0.036 Uiso 1 1 calc R U . . .
C2 C 0.9590(8) 0.4731(7) 0.1575(4) 0.0224(13) Uani 1 1 d . . . . .
H2 H 0.900278 0.384682 0.135686 0.027 Uiso 1 1 calc R U . . .
C3 C 1.0940(8) 0.5206(7) 0.1243(4) 0.0297(15) Uani 1 1 d . . . . .
H3 H 1.131304 0.462646 0.082094 0.036 Uiso 1 1 calc R U . . .
C4 C 1.1718(8) 0.6504(7) 0.1530(4) 0.0307(15) Uani 1 1 d . . . . .
H4 H 1.261551 0.685167 0.129188 0.037 Uiso 1 1 calc R U . . .
C5 C 1.1205(8) 0.7323(7) 0.2169(4) 0.0275(14) Uani 1 1 d . . . . .
H5 H 1.174744 0.823010 0.237443 0.033 Uiso 1 1 calc R U . . .
C6 C 0.9886(8) 0.6797(7) 0.2502(4) 0.0214(13) Uani 1 1 d . . . . .
C7 C 0.9296(8) 0.7603(7) 0.3235(4) 0.0251(14) Uani 1 1 d . . . . .
H7A H 0.996953 0.730787 0.383426 0.030 Uiso 1 1 calc R U . . .
H7B H 0.947932 0.865775 0.318278 0.030 Uiso 1 1 calc R U . . .
C8 C 0.6965(8) 0.7236(7) 0.4024(4) 0.0255(14) Uani 1 1 d . . . . .
H8A H 0.789503 0.684314 0.450008 0.031 Uiso 1 1 calc R U . . .
H8B H 0.673962 0.822504 0.420853 0.031 Uiso 1 1 calc R U . . .
C9 C 0.5409(8) 0.6292(7) 0.3890(4) 0.0253(14) Uani 1 1 d . . . . .
C10 C 0.4201(8) 0.6504(7) 0.4379(4) 0.0301(15) Uani 1 1 d . . . . .
H10 H 0.431306 0.731585 0.477745 0.036 Uiso 1 1 calc R U . . .
C11 C 0.2846(8) 0.5534(7) 0.4283(4) 0.0307(15) Uani 1 1 d . . . . .
H11 H 0.204926 0.565951 0.463007 0.037 Uiso 1 1 calc R U . . .
C12 C 0.2657(8) 0.4388(8) 0.3683(4) 0.0284(15) Uani 1 1 d . . . . .
H12 H 0.173055 0.371645 0.360974 0.034 Uiso 1 1 calc R U . . .
C13 C 0.3852(7) 0.4228(7) 0.3181(4) 0.0239(14) Uani 1 1 d . . . . .
H13 H 0.371943 0.345740 0.275223 0.029 Uiso 1 1 calc R U . . .
C14 C 0.6356(8) 0.8315(6) 0.2541(4) 0.0222(13) Uani 1 1 d . . . . .
H14A H 0.666475 0.931477 0.277432 0.027 Uiso 1 1 calc R U . . .
H14B H 0.515770 0.811759 0.253816 0.027 Uiso 1 1 calc R U . . .
C15 C 0.6544(7) 0.8193(6) 0.1585(4) 0.0201(12) Uani 1 1 d . . . . .
C16 C 0.6101(7) 0.6896(6) 0.1098(4) 0.0195(12) Uani 1 1 d . . . . .
C17 C 0.6224(8) 0.6821(7) 0.0197(4) 0.0244(14) Uani 1 1 d . . . . .
H17 H 0.592544 0.594653 -0.014391 0.029 Uiso 1 1 calc R U . . .
C18 C 0.6777(8) 0.8018(7) -0.0186(4) 0.0266(14) Uani 1 1 d . . . . .
H18 H 0.684989 0.797317 -0.079216 0.032 Uiso 1 1 calc R U . . .
C19 C 0.7220(9) 0.9269(7) 0.0311(4) 0.0298(15) Uani 1 1 d . . . . .
N4 N 0.7825(9) 1.0508(7) -0.0097(4) 0.0488(18) Uani 1 1 d . . . . .
O3 O 0.8023(11) 1.0373(6) -0.0854(4) 0.100(3) Uani 1 1 d . . . . .
O4 O 0.8138(8) 1.1657(5) 0.0332(3) 0.0594(18) Uani 1 1 d . . . . .
C20 C 0.7110(8) 0.9393(7) 0.1189(4) 0.0254(14) Uani 1 1 d . . . . .
H20 H 0.741445 1.027767 0.151840 0.030 Uiso 1 1 calc R U . . .
Cl1 Cl 0.895(3) 0.1275(11) 0.4351(7) 0.370(8) Uani 0.795(13) 1 d . . P A 1
Cl1' Cl 0.9685(11) 0.1170(10) 0.4269(7) 0.027(4) Uani 0.205(13) 1 d . . P A 2
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
O2 Pt1 N1 89.14(18) . .
O2 Pt1 N2 88.26(18) . .
N1 Pt1 N2 165.6(2) . .
O2 Pt1 O1 177.46(16) . .
N1 Pt1 O1 88.39(18) . .
N2 Pt1 O1 94.00(18) . .
O2 Pt1 C1 90.1(2) . .
N1 Pt1 C1 96.8(2) . .
N2 Pt1 C1 97.3(2) . .
O1 Pt1 C1 90.8(2) . .
O2 Pt1 N3 87.64(17) . .
N1 Pt1 N3 83.69(19) . .
N2 Pt1 N3 82.11(19) . .
O1 Pt1 N3 91.52(17) . .
C1 Pt1 N3 177.7(2) . .
C16 O1 Pt1 116.0(3) . .
Pt1 O2 H2H 104.7 . .
C6 N1 C2 120.9(5) . .
C6 N1 Pt1 113.2(4) . .
C2 N1 Pt1 125.5(4) . .
C13 N2 C9 122.0(5) . .
C13 N2 Pt1 126.8(4) . .
C9 N2 Pt1 111.2(4) . .
C7 N3 C14 111.5(5) . .
C7 N3 C8 114.7(5) . .
C14 N3 C8 108.7(5) . .
C7 N3 Pt1 104.7(4) . .
C14 N3 Pt1 113.8(4) . .
C8 N3 Pt1 103.2(3) . .
Pt1 C1 H1A 109.5 . .
Pt1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
Pt1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 C3 120.2(6) . .
N1 C2 H2 119.9 . .
C3 C2 H2 119.9 . .
C4 C3 C2 119.3(6) . .
C4 C3 H3 120.3 . .
C2 C3 H3 120.3 . .
C3 C4 C5 120.1(6) . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C6 C5 C4 118.9(6) . .
C6 C5 H5 120.5 . .
C4 C5 H5 120.5 . .
N1 C6 C5 120.5(6) . .
N1 C6 C7 117.4(5) . .
C5 C6 C7 122.1(6) . .
N3 C7 C6 110.3(5) . .
N3 C7 H7A 109.6 . .
C6 C7 H7A 109.6 . .
N3 C7 H7B 109.6 . .
C6 C7 H7B 109.6 . .
H7A C7 H7B 108.1 . .
C9 C8 N3 107.9(5) . .
C9 C8 H8A 110.1 . .
N3 C8 H8A 110.1 . .
C9 C8 H8B 110.1 . .
N3 C8 H8B 110.1 . .
H8A C8 H8B 108.4 . .
N2 C9 C10 118.8(6) . .
N2 C9 C8 119.0(5) . .
C10 C9 C8 122.2(6) . .
C11 C10 C9 120.1(6) . .
C11 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C12 C11 C10 119.8(6) . .
C12 C11 H11 120.1 . .
C10 C11 H11 120.1 . .
C11 C12 C13 118.9(6) . .
C11 C12 H12 120.5 . .
C13 C12 H12 120.5 . .
N2 C13 C12 120.4(6) . .
N2 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
N3 C14 C15 111.4(5) . .
N3 C14 H14A 109.3 . .
C15 C14 H14A 109.3 . .
N3 C14 H14B 109.3 . .
C15 C14 H14B 109.3 . .
H14A C14 H14B 108.0 . .
C16 C15 C20 120.3(5) . .
C16 C15 C14 119.8(5) . .
C20 C15 C14 119.8(5) . .
O1 C16 C15 122.1(5) . .
O1 C16 C17 118.9(5) . .
C15 C16 C17 119.0(5) . .
C18 C17 C16 120.0(6) . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C19 C18 C17 119.8(6) . .
C19 C18 H18 120.1 . .
C17 C18 H18 120.1 . .
C18 C19 C20 122.2(6) . .
C18 C19 N4 119.1(6) . .
C20 C19 N4 118.7(6) . .
O3 N4 O4 122.1(6) . .
O3 N4 C19 118.8(6) . .
O4 N4 C19 119.2(6) . .
C19 C20 C15 118.7(6) . .
C19 C20 H20 120.6 . .
C15 C20 H20 120.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 O2 2.001(4) .
Pt1 N1 2.012(5) .
Pt1 N2 2.018(5) .
Pt1 O1 2.058(4) .
Pt1 C1 2.065(6) .
Pt1 N3 2.118(5) .
O1 C16 1.348(6) .
O2 H2H 0.8400 .
N1 C6 1.340(7) .
N1 C2 1.349(7) .
N2 C13 1.345(7) .
N2 C9 1.351(8) .
N3 C7 1.496(7) .
N3 C14 1.497(7) .
N3 C8 1.502(7) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.392(8) .
C2 H2 0.9500 .
C3 C4 1.358(9) .
C3 H3 0.9500 .
C4 C5 1.387(9) .
C4 H4 0.9500 .
C5 C6 1.387(8) .
C5 H5 0.9500 .
C6 C7 1.527(8) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.492(8) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.401(8) .
C10 C11 1.384(9) .
C10 H10 0.9500 .
C11 C12 1.376(9) .
C11 H11 0.9500 .
C12 C13 1.399(8) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 C15 1.519(8) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.395(8) .
C15 C20 1.396(8) .
C16 C17 1.414(8) .
C17 C18 1.379(8) .
C17 H17 0.9500 .
C18 C19 1.366(9) .
C18 H18 0.9500 .
C19 C20 1.380(8) .
C19 N4 1.448(8) .
N4 O3 1.222(7) .
N4 O4 1.229(7) .
C20 H20 0.9500 .
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
C6 N1 C2 C3 2.2(9) . . . .
Pt1 N1 C2 C3 174.4(4) . . . .
N1 C2 C3 C4 -3.0(9) . . . .
C2 C3 C4 C5 2.1(10) . . . .
C3 C4 C5 C6 -0.4(10) . . . .
C2 N1 C6 C5 -0.4(9) . . . .
Pt1 N1 C6 C5 -173.5(5) . . . .
C2 N1 C6 C7 -178.4(5) . . . .
Pt1 N1 C6 C7 8.5(7) . . . .
C4 C5 C6 N1 -0.6(9) . . . .
C4 C5 C6 C7 177.4(6) . . . .
C14 N3 C7 C6 -89.3(6) . . . .
C8 N3 C7 C6 146.5(5) . . . .
Pt1 N3 C7 C6 34.2(5) . . . .
N1 C6 C7 N3 -30.5(8) . . . .
C5 C6 C7 N3 151.5(6) . . . .
C7 N3 C8 C9 -154.9(5) . . . .
C14 N3 C8 C9 79.5(6) . . . .
Pt1 N3 C8 C9 -41.7(5) . . . .
C13 N2 C9 C10 -0.4(9) . . . .
Pt1 N2 C9 C10 179.6(4) . . . .
C13 N2 C9 C8 177.0(5) . . . .
Pt1 N2 C9 C8 -3.0(7) . . . .
N3 C8 C9 N2 32.2(8) . . . .
N3 C8 C9 C10 -150.4(6) . . . .
N2 C9 C10 C11 2.4(9) . . . .
C8 C9 C10 C11 -175.0(6) . . . .
C9 C10 C11 C12 -2.2(9) . . . .
C10 C11 C12 C13 0.1(9) . . . .
C9 N2 C13 C12 -1.7(9) . . . .
Pt1 N2 C13 C12 178.4(4) . . . .
C11 C12 C13 N2 1.8(9) . . . .
C7 N3 C14 C15 63.7(6) . . . .
C8 N3 C14 C15 -168.9(5) . . . .
Pt1 N3 C14 C15 -54.5(5) . . . .
N3 C14 C15 C16 62.0(7) . . . .
N3 C14 C15 C20 -119.9(6) . . . .
Pt1 O1 C16 C15 -50.9(7) . . . .
Pt1 O1 C16 C17 128.8(5) . . . .
C20 C15 C16 O1 179.2(5) . . . .
C14 C15 C16 O1 -2.7(9) . . . .
C20 C15 C16 C17 -0.5(9) . . . .
C14 C15 C16 C17 177.6(6) . . . .
O1 C16 C17 C18 -179.6(5) . . . .
C15 C16 C17 C18 0.1(9) . . . .
C16 C17 C18 C19 0.6(10) . . . .
C17 C18 C19 C20 -1.0(11) . . . .
C17 C18 C19 N4 179.0(6) . . . .
C18 C19 N4 O3 -4.5(12) . . . .
C20 C19 N4 O3 175.5(8) . . . .
C18 C19 N4 O4 176.1(7) . . . .
C20 C19 N4 O4 -3.8(11) . . . .
C18 C19 C20 C15 0.7(11) . . . .
N4 C19 C20 C15 -179.3(6) . . . .
C16 C15 C20 C19 0.1(9) . . . .
C14 C15 C20 C19 -178.0(6) . . . .
