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#$Date: 2024-12-10 10:45:32 +0200 (Tue, 10 Dec 2024) $
#$Revision: 296814 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/84/1568401.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_1568401
loop_
_publ_author_name
'Silvia Gutiérrez-Tarriño'
'Javier Espino'
'Francisco Luna-Giles'
'Ana B. Rodríguez'
'Jos'e A. Pariente'
'Emilio Viñuelas-Zahínos'
_publ_section_title
;
 Synthesis, Characterization and Antiproliferative Evaluation of Pt(II)
 and Pd(II) Complexes with a Thiazine-Pyridine Derivative Ligand
;
_journal_name_full               Pharmaceuticals
_journal_page_first              395
_journal_paper_doi               10.3390/ph14050395
_journal_volume                  14
_journal_year                    2021
_chemical_formula_moiety         'C9 H11 Cl2 N3 Pt S, C2 H6 O'
_chemical_formula_sum            'C11 H17 Cl2 N3 O Pt S'
_chemical_formula_weight         505.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-05-29T11:22:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 109.540(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6205(4)
_cell_length_b                   9.0616(2)
_cell_length_c                   13.8145(4)
_cell_measurement_reflns_used    1986
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.26
_cell_measurement_theta_min      2.74
_cell_volume                     1488.87(7)
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_collection       'BRUKER APEX2'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_Laue_measured_fraction_full 0
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36437
_diffrn_reflns_point_group_measured_fraction_full 0
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        0.5
_diffrn_reflns_theta_max         33.141
_diffrn_reflns_theta_min         1.712
_exptl_absorpt_coefficient_mu    9.918
_exptl_absorpt_correction_T_max  0.4954
_exptl_absorpt_correction_T_min  0.2994
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.254
_exptl_crystal_description       plate
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.604
_refine_diff_density_min         -1.464
_refine_diff_density_rms         0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         5660
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0152P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0443
_refine_ls_wR_factor_ref         0.0482
_reflns_number_gt                4407
_reflns_number_total             5660
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            PtPyTz.cif
_cod_data_source_block           al01eza1n
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1568401
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2357(3) 0.3730(3) 0.5126(2) 0.0122(6) Uani 1 d . .
C2 C 0.2618(3) 0.2020(4) 0.6491(2) 0.0147(6) Uani 1 d . .
H2A H 0.3149 0.2621 0.7039 0.018 Uiso 1 calc . .
H2B H 0.2828 0.0969 0.6633 0.018 Uiso 1 calc . .
C3 C 0.1439(3) 0.2253(4) 0.6501(3) 0.0159(7) Uani 1 d . .
H3A H 0.1359 0.1771 0.7117 0.019 Uiso 1 calc . .
H3B H 0.0899 0.1782 0.5887 0.019 Uiso 1 calc . .
C4 C 0.1155(3) 0.3877(4) 0.6510(3) 0.0172(7) Uani 1 d . .
H4A H 0.1504 0.4265 0.7216 0.021 Uiso 1 calc . .
H4B H 0.033 0.3985 0.6323 0.021 Uiso 1 calc . .
C5 C 0.3545(3) 0.4025(3) 0.4059(2) 0.0099(5) Uani 1 d . .
C6 C 0.4032(3) 0.5190(3) 0.3675(2) 0.0120(6) Uani 1 d . .
H6 H 0.3706 0.6147 0.358 0.014 Uiso 1 calc . .
C7 C 0.4989(3) 0.4908(4) 0.3442(2) 0.0163(7) Uani 1 d . .
H7 H 0.531 0.5655 0.3145 0.02 Uiso 1 calc . .
C8 C 0.5485(3) 0.3514(4) 0.3645(2) 0.0157(7) Uani 1 d . .
H8 H 0.6165 0.3316 0.3515 0.019 Uiso 1 calc . .
C9 C 0.4981(3) 0.2433(3) 0.4034(2) 0.0130(6) Uani 1 d . .
H9 H 0.5331 0.1493 0.4186 0.016 Uiso 1 calc . .
C10 C 0.1347(3) 0.6882(4) 0.2239(2) 0.0177(7) Uani 1 d . .
H10A H 0.1563 0.5938 0.1997 0.021 Uiso 1 calc . .
H10B H 0.1884 0.7648 0.2188 0.021 Uiso 1 calc . .
C11 C 0.0184(3) 0.7298(5) 0.1565(3) 0.0299(9) Uani 1 d . .
H11A H 0.0167 0.7393 0.0854 0.045 Uiso 1 calc . .
H11B H -0.0348 0.6533 0.1606 0.045 Uiso 1 calc . .
H11C H -0.0027 0.8242 0.1796 0.045 Uiso 1 calc . .
N1 N 0.2706(2) 0.2439(3) 0.54838(18) 0.0099(5) Uani 1 d . .
N2 N 0.2566(2) 0.4303(3) 0.4280(2) 0.0122(6) Uani 1 d . .
N3 N 0.3999(2) 0.2666(3) 0.42058(18) 0.0093(5) Uani 1 d . .
S1 S 0.16320(7) 0.49821(9) 0.56302(6) 0.01424(16) Uani 1 d . .
Cl1 Cl 0.36639(7) -0.06116(8) 0.35207(6) 0.01598(16) Uani 1 d . .
Cl2 Cl 0.21474(7) -0.08589(8) 0.50188(6) 0.01820(17) Uani 1 d . .
Pt Pt 0.31667(2) 0.09909(2) 0.45928(2) 0.00953(3) Uani 1 d . .
O O 0.1413(2) 0.6731(3) 0.32937(18) 0.0160(5) Uani 1 d . .
H0 H 0.157(4) 0.740(5) 0.359(4) 0.054(17) Uiso 1 d . .
H2 H 0.230(3) 0.510(4) 0.411(3) 0.025(11) Uiso 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'
O O 0.0106 0.006 '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 C1 N2 121.9(3) . .
N1 C1 S1 126.6(2) . .
N2 C1 S1 111.5(2) . .
N1 C2 C3 110.9(3) . .
C2 C3 C4 111.9(3) . .
C3 C4 S1 113.3(2) . .
N3 C5 N2 119.9(3) . .
N3 C5 C6 121.6(3) . .
N2 C5 C6 118.5(3) . .
C7 C6 C5 118.5(3) . .
C6 C7 C8 119.4(3) . .
C9 C8 C7 119.3(3) . .
N3 C9 C8 121.9(3) . .
O C10 C11 111.5(3) . .
C1 N1 C2 118.0(3) . .
C1 N1 Pt 119.3(2) . .
C2 N1 Pt 122.33(19) . .
C1 N2 C5 123.5(3) . .
C5 N3 C9 119.0(3) . .
C5 N3 Pt 119.7(2) . .
C9 N3 Pt 121.2(2) . .
C1 S1 C4 104.06(15) . .
N1 Pt N3 87.37(10) . .
N1 Pt Cl2 91.02(7) . .
N3 Pt Cl2 177.52(7) . .
N1 Pt Cl1 177.88(7) . .
N3 Pt Cl1 91.48(7) . .
Cl2 Pt Cl1 90.06(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.288(4) .
C1 N2 1.383(4) .
C1 S1 1.743(3) .
C2 N1 1.482(4) .
C2 C3 1.508(4) .
C3 C4 1.515(4) .
C4 S1 1.825(3) .
C5 N3 1.345(4) .
C5 N2 1.391(4) .
C5 C6 1.411(4) .
C6 C7 1.374(4) .
C7 C8 1.396(5) .
C8 C9 1.371(4) .
C9 N3 1.354(4) .
C10 O 1.437(4) .
C10 C11 1.500(5) .
N1 Pt 2.013(2) .
N3 Pt 2.017(2) .
Cl1 Pt 2.3061(8) .
Cl2 Pt 2.3059(8) .
