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#$Date: 2023-02-15 13:47:29 +0200 (Wed, 15 Feb 2023) $
#$Revision: 280916 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/90/4039016.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_4039016
loop_
_publ_author_name
'Elena Fern'andez-Delgado'
'Samuel Estirado'
'Javier Espino'
'Emilio Viñuelas-Zahínos'
'Francisco Luna-Giles'
'Ana B. Rodríguez Moratinos'
'Jos'e A. Pariente'
_publ_section_title
;
 Influence of ligand lipophilicity in Pt(II) complexes on their
 antiproliferative and apoptotic activities in tumour cell lines
;
_journal_name_full               'Journal of Inorganic Biochemistry'
_journal_page_first              111688
_journal_paper_doi               10.1016/j.jinorgbio.2021.111688
_journal_volume                  227
_journal_year                    2022
_chemical_formula_moiety         'C19 H17 Cl2 N3 Pt S, C2 H3 N'
_chemical_formula_sum            'C21 H20 Cl2 N4 Pt S'
_chemical_formula_weight         626.46
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_audit_creation_date             2020-02-28T18:43:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                66.525(3)
_cell_angle_beta                 77.155(3)
_cell_angle_gamma                74.355(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5617(7)
_cell_length_b                   11.1072(9)
_cell_length_c                   11.4558(9)
_cell_measurement_reflns_used    1945
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.47
_cell_measurement_theta_min      3.15
_cell_volume                     1065.48(15)
_computing_cell_refinement       'BRUKER APEX3'
_computing_data_collection       'BRUKER APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-14 (Sheldrick 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III-14'
_diffrn_measurement_method       'omega and phi'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            88072
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.506
_diffrn_reflns_theta_min         2.231
_exptl_absorpt_coefficient_mu    6.949
_exptl_absorpt_correction_T_max  0.5493
_exptl_absorpt_correction_T_min  0.4238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2016)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_description       prism
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         6502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0135
_refine_ls_R_factor_gt           0.0123
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0287P)²+0.0521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.036
_refine_ls_wR_factor_ref         0.0366
_reflns_Friedel_coverage         0
_reflns_number_gt                6256
_reflns_number_total             6502
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            PtDPhPzTz.cif
_cod_data_source_block           20vza002
_cod_database_code               4039016
_shelx_shelxl_version_number     2018/3
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_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
Pt Pt 0.42479(2) 0.35080(2) 1.08092(2) 0.01084(2) Uani 1 1 d . . . . .
Cl1 Cl 0.59738(4) 0.22805(4) 0.97521(4) 0.01531(7) Uani 1 1 d . . . . .
Cl2 Cl 0.53884(4) 0.22719(4) 1.26134(4) 0.01843(7) Uani 1 1 d . . . . .
C1 C 0.18558(16) 0.56474(15) 1.08691(14) 0.0129(3) Uani 1 1 d . . . . .
C2 C 0.28047(19) 0.46275(17) 1.29300(15) 0.0176(3) Uani 1 1 d . . . . .
H2A H 0.382339 0.458749 1.302152 0.021 Uiso 1 1 calc R U . . .
H2B H 0.253244 0.377086 1.353283 0.021 Uiso 1 1 calc R U . . .
C3 C 0.18104(19) 0.57541(18) 1.33257(16) 0.0194(3) Uani 1 1 d . . . . .
H3A H 0.220961 0.658112 1.287242 0.023 Uiso 1 1 calc R U . . .
H3B H 0.177705 0.551762 1.425965 0.023 Uiso 1 1 calc R U . . .
C4 C 0.02649(18) 0.60102(17) 1.30093(15) 0.0191(3) Uani 1 1 d . . . . .
H4A H -0.040268 0.664755 1.339205 0.023 Uiso 1 1 calc R U . . .
H4B H -0.009452 0.516043 1.337771 0.023 Uiso 1 1 calc R U . . .
C5 C 0.28451(16) 0.46793(15) 0.82255(14) 0.0131(3) Uani 1 1 d . . . . .
C6 C 0.18529(17) 0.58803(15) 0.76608(15) 0.0144(3) Uani 1 1 d . . . . .
H6 H 0.156919 0.619729 0.682861 0.017 Uiso 1 1 calc R U . . .
C7 C 0.13773(16) 0.65011(15) 0.85424(14) 0.0129(3) Uani 1 1 d . . . . .
C8 C 0.34575(16) 0.36049(15) 0.76933(14) 0.0130(3) Uani 1 1 d . . . . .
C9 C 0.39693(18) 0.39265(16) 0.63923(15) 0.0175(3) Uani 1 1 d . . . . .
H9 H 0.399881 0.483159 0.585998 0.021 Uiso 1 1 calc R U . . .
C10 C 0.4439(2) 0.29263(18) 0.58661(16) 0.0214(3) Uani 1 1 d . . . . .
H10 H 0.480272 0.314773 0.497977 0.026 Uiso 1 1 calc R U . . .
C11 C 0.43753(19) 0.16029(17) 0.66408(17) 0.0211(3) Uani 1 1 d . . . . .
H11 H 0.470126 0.091971 0.628429 0.025 Uiso 1 1 calc R U . . .
C12 C 0.38347(18) 0.12805(16) 0.79360(16) 0.0182(3) Uani 1 1 d . . . . .
H12 H 0.377023 0.038006 0.845919 0.022 Uiso 1 1 calc R U . . .
C13 C 0.33878(16) 0.22734(15) 0.84679(15) 0.0144(3) Uani 1 1 d . . . . .
H13 H 0.303526 0.204802 0.935651 0.017 Uiso 1 1 calc R U . . .
C14 C 0.03409(17) 0.77821(15) 0.84207(14) 0.0135(3) Uani 1 1 d . . . . .
C15 C 0.07338(19) 0.88313(16) 0.85752(16) 0.0186(3) Uani 1 1 d . . . . .
H15 H 0.16864 0.873218 0.876335 0.022 Uiso 1 1 calc R U . . .
C16 C -0.0289(2) 1.00223(16) 0.84495(17) 0.0234(4) Uani 1 1 d . . . . .
H16 H -0.003574 1.07342 0.856483 0.028 Uiso 1 1 calc R U . . .
C17 C -0.1675(2) 1.01784(17) 0.81575(16) 0.0233(4) Uani 1 1 d . . . . .
H17 H -0.236167 1.099673 0.807106 0.028 Uiso 1 1 calc R U . . .
C18 C -0.20639(18) 0.91439(17) 0.79906(16) 0.0194(3) Uani 1 1 d . . . . .
H18 H -0.301566 0.924903 0.779744 0.023 Uiso 1 1 calc R U . . .
C19 C -0.10467(17) 0.79533(16) 0.81091(15) 0.0153(3) Uani 1 1 d . . . . .
H19 H -0.129965 0.725094 0.797663 0.018 Uiso 1 1 calc R U . . .
C20 C 0.8985(2) 0.8584(2) 0.49273(17) 0.0252(4) Uani 1 1 d . . . . .
C21 C 0.7832(3) 0.9790(2) 0.4759(2) 0.0394(5) Uani 1 1 d . . . . .
H21A H 0.692926 0.954917 0.530779 0.059 Uiso 1 1 calc R U . . .
H21B H 0.765431 1.02046 0.385978 0.059 Uiso 1 1 calc R U . . .
H21C H 0.813885 1.042565 0.499825 0.059 Uiso 1 1 calc R U . . .
N1 N 0.27685(14) 0.47371(13) 1.16047(12) 0.0125(2) Uani 1 1 d . . . . .
N2 N 0.20866(14) 0.56982(13) 0.95979(12) 0.0127(2) Uani 1 1 d . . . . .
N3 N 0.30235(14) 0.45898(13) 0.93796(12) 0.0115(2) Uani 1 1 d . . . . .
N4 N 0.9856(2) 0.76320(18) 0.50805(17) 0.0336(4) Uani 1 1 d . . . . .
S1 S 0.02728(4) 0.66936(4) 1.12894(4) 0.01522(7) 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 0 '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'
S S 0.1246 0.1234 '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
N3 Pt N1 79.49(5) . .
N3 Pt Cl1 97.46(4) . .
N1 Pt Cl1 174.84(4) . .
N3 Pt Cl2 173.03(4) . .
N1 Pt Cl2 95.09(4) . .
Cl1 Pt Cl2 88.248(15) . .
N1 C1 N2 115.29(13) . .
N1 C1 S1 128.35(12) . .
N2 C1 S1 115.97(11) . .
N1 C2 C3 115.42(13) . .
C2 C3 C4 110.88(14) . .
C3 C4 S1 109.75(11) . .
N3 C5 C6 109.80(13) . .
N3 C5 C8 124.47(13) . .
C6 C5 C8 125.36(14) . .
C7 C6 C5 107.05(14) . .
C6 C7 N2 106.50(13) . .
C6 C7 C14 128.48(14) . .
N2 C7 C14 125.01(13) . .
C9 C8 C13 119.61(14) . .
C9 C8 C5 120.06(14) . .
C13 C8 C5 120.01(13) . .
C10 C9 C8 120.28(15) . .
C11 C10 C9 119.92(15) . .
C12 C11 C10 120.02(15) . .
C13 C12 C11 120.15(15) . .
C12 C13 C8 119.99(14) . .
C19 C14 C15 119.86(14) . .
C19 C14 C7 118.58(14) . .
C15 C14 C7 121.54(14) . .
C16 C15 C14 119.18(16) . .
C17 C16 C15 120.62(16) . .
C16 C17 C18 120.36(15) . .
C17 C18 C19 119.40(16) . .
C18 C19 C14 120.56(15) . .
N4 C20 C21 178.4(2) . .
C1 N1 C2 123.06(13) . .
C1 N1 Pt 115.88(10) . .
C2 N1 Pt 120.98(10) . .
C7 N2 N3 110.22(12) . .
C7 N2 C1 133.06(13) . .
N3 N2 C1 115.47(12) . .
C5 N3 N2 106.34(12) . .
C5 N3 Pt 142.06(11) . .
N2 N3 Pt 111.40(9) . .
C1 S1 C4 98.91(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt N3 2.0056(13) .
Pt N1 2.0178(13) .
Pt Cl1 2.2939(4) .
Pt Cl2 2.2978(4) .
C1 N1 1.291(2) .
C1 N2 1.4039(19) .
C1 S1 1.7454(15) .
C2 N1 1.482(2) .
C2 C3 1.515(2) .
C3 C4 1.525(2) .
C4 S1 1.8064(17) .
C5 N3 1.3317(19) .
C5 C6 1.414(2) .
C5 C8 1.477(2) .
C6 C7 1.372(2) .
C7 N2 1.3771(19) .
C7 C14 1.473(2) .
C8 C9 1.391(2) .
C8 C13 1.400(2) .
C9 C10 1.394(2) .
C10 C11 1.392(2) .
C11 C12 1.390(2) .
C12 C13 1.391(2) .
C14 C19 1.394(2) .
C14 C15 1.400(2) .
C15 C16 1.393(2) .
C16 C17 1.387(3) .
C17 C18 1.390(3) .
C18 C19 1.391(2) .
C20 N4 1.133(3) .
C20 C21 1.463(3) .
N2 N3 1.3898(17) .
