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#$Date: 2023-02-15 13:47:09 +0200 (Wed, 15 Feb 2023) $
#$Revision: 280915 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/90/4039015.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_4039015
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         'C18 H15 Cl2 N3 Pt S'
_chemical_formula_sum            'C18 H15 Cl2 N3 Pt S'
_chemical_formula_weight         571.38
_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             2020-02-28T19:10:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                68.234(3)
_cell_angle_beta                 76.018(3)
_cell_angle_gamma                64.339(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3943(7)
_cell_length_b                   9.6599(8)
_cell_length_c                   11.7278(10)
_cell_measurement_reflns_used    1941
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.62
_cell_measurement_theta_min      2.415
_cell_volume                     886.73(13)
_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 1
_diffrn_measured_fraction_theta_max 1
_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  0.0411
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            74621
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.504
_diffrn_reflns_theta_min         2.417
_exptl_absorpt_coefficient_mu    8.337
_exptl_absorpt_correction_T_max  0.5068
_exptl_absorpt_correction_T_min  0.2989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2016)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.14
_exptl_crystal_description       plate
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.992
_refine_diff_density_min         -1.601
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         5421
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0167
_refine_ls_R_factor_gt           0.0153
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0198P)²+0.7773P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.037
_refine_ls_wR_factor_ref         0.0375
_reflns_Friedel_coverage         0
_reflns_number_gt                5195
_reflns_number_total             5421
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            PtDPhPzTn.cif
_cod_data_source_block           20vza001
_cod_database_code               4039015
_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 0.61004(2) 0.01795(2) 0.09344(2) 0.01125(3) Uani 1 1 d . . . . .
Cl1 Cl 0.49056(6) -0.11286(5) 0.26930(4) 0.01604(8) Uani 1 1 d . . . . .
Cl2 Cl 0.82856(6) -0.21702(6) 0.10697(5) 0.01962(9) Uani 1 1 d . . . . .
C1 C 0.5958(2) 0.2786(2) -0.12178(18) 0.0127(3) Uani 1 1 d . . . . .
C2 C 0.8457(3) 0.0868(3) -0.1422(2) 0.0232(4) Uani 1 1 d . . . . .
H2A H 0.850552 0.003829 -0.174914 0.028 Uiso 1 1 calc R U . . .
H2B H 0.935349 0.039354 -0.09132 0.028 Uiso 1 1 calc R U . . .
C3 C 0.8577(3) 0.2321(3) -0.2477(2) 0.0274(5) Uani 1 1 d . . . . .
H3A H 0.897045 0.203755 -0.325563 0.033 Uiso 1 1 calc R U . . .
H3B H 0.932859 0.268126 -0.231716 0.033 Uiso 1 1 calc R U . . .
C4 C 0.3037(2) 0.3285(2) 0.11793(17) 0.0124(3) Uani 1 1 d . . . . .
C5 C 0.2264(2) 0.4766(2) 0.02891(18) 0.0139(3) Uani 1 1 d . . . . .
H5 H 0.12917 0.560089 0.04344 0.017 Uiso 1 1 calc R U . . .
C6 C 0.3176(2) 0.4770(2) -0.08155(18) 0.0131(3) Uani 1 1 d . . . . .
C7 C 0.2614(2) 0.2921(2) 0.25129(17) 0.0126(3) Uani 1 1 d . . . . .
C8 C 0.1033(2) 0.3582(2) 0.29786(19) 0.0165(4) Uani 1 1 d . . . . .
H8 H 0.020968 0.407845 0.244985 0.02 Uiso 1 1 calc R U . . .
C9 C 0.0667(2) 0.3512(3) 0.4215(2) 0.0187(4) Uani 1 1 d . . . . .
H9 H -0.040799 0.396014 0.452882 0.022 Uiso 1 1 calc R U . . .
C10 C 0.1863(3) 0.2790(2) 0.49933(19) 0.0177(4) Uani 1 1 d . . . . .
H10 H 0.161083 0.277819 0.583083 0.021 Uiso 1 1 calc R U . . .
C11 C 0.3434(3) 0.2085(2) 0.45441(19) 0.0164(4) Uani 1 1 d . . . . .
H11 H 0.424895 0.15561 0.508276 0.02 Uiso 1 1 calc R U . . .
C12 C 0.3807(2) 0.2154(2) 0.33144(18) 0.0137(3) Uani 1 1 d . . . . .
H12 H 0.488138 0.167727 0.301081 0.016 Uiso 1 1 calc R U . . .
C13 C 0.2898(2) 0.6006(2) -0.20194(18) 0.0138(3) Uani 1 1 d . . . . .
C14 C 0.3171(2) 0.5614(2) -0.31125(19) 0.0163(4) Uani 1 1 d . . . . .
H14 H 0.352442 0.452178 -0.308769 0.02 Uiso 1 1 calc R U . . .
C15 C 0.2921(3) 0.6837(3) -0.42322(19) 0.0197(4) Uani 1 1 d . . . . .
H15 H 0.313712 0.657414 -0.497677 0.024 Uiso 1 1 calc R U . . .
C16 C 0.2357(3) 0.8440(3) -0.4272(2) 0.0212(4) Uani 1 1 d . . . . .
H16 H 0.219797 0.926706 -0.504154 0.025 Uiso 1 1 calc R U . . .
C17 C 0.2025(2) 0.8834(2) -0.3188(2) 0.0198(4) Uani 1 1 d . . . . .
H17 H 0.160655 0.993257 -0.321339 0.024 Uiso 1 1 calc R U . . .
C18 C 0.2305(2) 0.7621(2) -0.20616(19) 0.0159(4) Uani 1 1 d . . . . .
H18 H 0.209163 0.789327 -0.132127 0.019 Uiso 1 1 calc R U . . .
N1 N 0.6949(2) 0.1386(2) -0.06679(16) 0.0137(3) Uani 1 1 d . . . . .
N2 N 0.44626(19) 0.33190(19) -0.05954(15) 0.0121(3) Uani 1 1 d . . . . .
N3 N 0.43426(19) 0.23884(19) 0.06333(15) 0.0126(3) Uani 1 1 d . . . . .
S1 S 0.66172(6) 0.39187(6) -0.26036(5) 0.01611(9) 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
N1 Pt N3 78.84(7) . .
N1 Pt Cl2 93.84(5) . .
N3 Pt Cl2 172.54(5) . .
N1 Pt Cl1 174.50(5) . .
N3 Pt Cl1 97.85(5) . .
Cl2 Pt Cl1 89.555(19) . .
N1 C1 N2 116.54(17) . .
N1 C1 S1 118.47(15) . .
N2 C1 S1 124.81(14) . .
N1 C2 C3 108.65(18) . .
C2 C3 S1 108.23(15) . .
N3 C4 C5 109.43(17) . .
N3 C4 C7 124.90(17) . .
C5 C4 C7 124.94(17) . .
C6 C5 C4 107.56(17) . .
C5 C6 N2 106.17(16) . .
C5 C6 C13 129.16(17) . .
N2 C6 C13 124.66(17) . .
C8 C7 C12 119.16(18) . .
C8 C7 C4 119.94(17) . .
C12 C7 C4 119.95(17) . .
C9 C8 C7 119.99(19) . .
C10 C9 C8 120.36(19) . .
C9 C10 C11 119.87(19) . .
C12 C11 C10 120.05(19) . .
C11 C12 C7 120.50(18) . .
C18 C13 C14 119.69(18) . .
C18 C13 C6 118.26(18) . .
C14 C13 C6 122.03(17) . .
C15 C14 C13 119.44(19) . .
C16 C15 C14 120.6(2) . .
C17 C16 C15 120.01(19) . .
C16 C17 C18 120.1(2) . .
C17 C18 C13 120.07(19) . .
C1 N1 C2 113.02(17) . .
C1 N1 Pt 115.81(14) . .
C2 N1 Pt 130.60(14) . .
C6 N2 C1 133.24(16) . .
C6 N2 N3 110.43(15) . .
C1 N2 N3 114.13(15) . .
C4 N3 N2 106.32(15) . .
C4 N3 Pt 142.59(14) . .
N2 N3 Pt 111.01(11) . .
C1 S1 C3 89.23(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt N1 1.9952(17) .
Pt N3 2.0188(16) .
Pt Cl2 2.2904(5) .
Pt Cl1 2.2994(5) .
C1 N1 1.290(2) .
C1 N2 1.389(2) .
C1 S1 1.733(2) .
C2 N1 1.466(3) .
C2 C3 1.515(3) .
C3 S1 1.815(2) .
C4 N3 1.333(2) .
C4 C5 1.422(3) .
C4 C7 1.463(3) .
C5 C6 1.369(3) .
C6 N2 1.381(2) .
C6 C13 1.465(3) .
C7 C8 1.399(3) .
C7 C12 1.401(3) .
C8 C9 1.390(3) .
C9 C10 1.389(3) .
C10 C11 1.392(3) .
C11 C12 1.383(3) .
C13 C18 1.397(3) .
C13 C14 1.403(3) .
C14 C15 1.391(3) .
C15 C16 1.389(3) .
C16 C17 1.386(3) .
C17 C18 1.393(3) .
N2 N3 1.395(2) .
