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#$Date: 2024-02-05 18:48:43 +0200 (Mon, 05 Feb 2024) $
#$Revision: 289702 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/09/1570923.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_1570923
_publ_author_name
'Fernandez-Delgado, Elena Estirado, Samuel Rodriguez, Ana B. Luna-Giles, Francisco Vinuelas-Zahinos, Emilio Espino, Javier Pariente, Jose A.'
_publ_contact_author
;
Emilio, Vinuelas-Zahinos
Departament Inorganic Chemistry, 
University Extremadura, 
Badajoz,
;
_publ_contact_author_email       emilvin@unex.es
_publ_contact_author_phone       924289300
_publ_section_title
;
 Cytotoxic Effects of New Palladium(II) Complexes with Thiazine or
 Thiazoline Derivative Ligands in Tumor Cell Lines
;
_journal_name_full               Pharmaceutics
_journal_page_first              696
_journal_paper_doi               10.3390/pharmaceutics15020696
_journal_volume                  15
_journal_year                    2023
_chemical_formula_sum            'C6 H7 Cl2 N3 Pd S'
_chemical_formula_weight         330.51
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-09-03T13:35:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.489(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.317(3)
_cell_length_b                   6.7035(10)
_cell_length_c                   8.7925(14)
_cell_measurement_reflns_used    1948
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.585
_cell_measurement_theta_min      2.325
_cell_volume                     957.3(3)
_computing_cell_refinement       'BRUKER APEX3'
_computing_data_collection       'BRUKER APEX3'
_computing_structure_refinement  'SHELXL-2018/3 (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  0.0379
_diffrn_reflns_av_unetI/netI     0.0084
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            51610
_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         30.494
_diffrn_reflns_theta_min         2.327
_exptl_absorpt_coefficient_mu    2.666
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.293
_exptl_crystal_description       needle
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.777
_refine_diff_density_min         -1.155
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.875
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1579
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.875
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0243
_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)+(0.0345P)²+9.2973P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0654
_reflns_Friedel_coverage         0
_reflns_number_gt                1506
_reflns_number_total             1579
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ccdc_deposit_PdClPzTn.cif
_cod_data_source_block           19vza003
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               1570923
_shelx_shelxl_version_number     2018/3
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Pd Pd 0.26788(2) 0.5 0.03918(3) 0.01498(8) Uani 1 2 d S T P . .
Cl1 Cl 0.18703(6) 0.5 0.23653(9) 0.02296(17) Uani 1 2 d S T P . .
Cl2 Cl 0.38730(6) 0.5 0.20064(9) 0.02232(17) Uani 1 2 d S T P . .
C1 C 0.1901(2) 0.5 -0.2593(4) 0.0168(6) Uani 1 2 d S T P . .
C2 C 0.0839(2) 0.5 -0.1080(4) 0.0206(6) Uani 1 2 d S T P . .
H2A H 0.068469 0.619714 -0.051321 0.025 Uiso 0.5 1 calc R U P . .
H2B H 0.068469 0.380286 -0.051321 0.025 Uiso 0.5 1 calc R U P . .
C3 C 0.0387(2) 0.5 -0.2682(4) 0.0249(7) Uani 1 2 d S T P . .
H3A H 0.003319 0.619751 -0.28251 0.03 Uiso 0.5 1 calc R U P . .
H3B H 0.003319 0.380249 -0.28251 0.03 Uiso 0.5 1 calc R U P . .
C4 C 0.4016(2) 0.5 -0.1968(4) 0.0211(6) Uani 1 2 d S T P . .
H4 H 0.450944 0.5 -0.130006 0.025 Uiso 1 2 calc R U P . .
C5 C 0.3980(2) 0.5 -0.3596(4) 0.0235(7) Uani 1 2 d S T P . .
H5 H 0.444114 0.5 -0.417742 0.028 Uiso 1 2 calc R U P . .
C6 C 0.3112(2) 0.5 -0.4228(5) 0.0259(8) Uani 1 2 d S T P . .
H6 H 0.287468 0.5 -0.525746 0.031 Uiso 1 2 calc R U P . .
N1 N 0.17133(19) 0.5 -0.1205(3) 0.0174(5) Uani 1 2 d S T P . .
N2 N 0.27285(19) 0.5 -0.2816(3) 0.0177(5) Uani 1 2 d S T P . .
N3 N 0.32622(19) 0.5 -0.1520(3) 0.0184(5) Uani 1 2 d S T P . .
S S 0.11405(6) 0.5 -0.40557(11) 0.0268(2) Uani 1 2 d S T P . .
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'
Pd Pd -0.9988 1.0072 '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 Pd N3 79.50(12) . .
N1 Pd Cl1 93.43(9) . .
N3 Pd Cl1 172.93(9) . .
N1 Pd Cl2 173.82(8) . .
N3 Pd Cl2 94.31(9) . .
Cl1 Pd Cl2 92.76(4) . .
N1 C1 N2 117.3(3) . .
N1 C1 S 119.6(3) . .
N2 C1 S 123.0(2) . .
N1 C2 C3 108.9(3) . .
C2 C3 S 108.5(3) . .
N3 C4 C5 110.3(3) . .
C4 C5 C6 109.0(3) . .
N2 C6 C5 99.0(3) . .
C1 N1 C2 113.6(3) . .
C1 N1 Pd 114.9(2) . .
C2 N1 Pd 131.5(2) . .
N3 N2 C1 115.8(3) . .
N3 N2 C6 115.0(3) . .
C1 N2 C6 129.2(3) . .
C4 N3 N2 106.7(3) . .
C4 N3 Pd 140.8(3) . .
N2 N3 Pd 112.5(2) . .
C1 S C3 89.35(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd N1 2.008(3) .
Pd N3 2.009(3) .
Pd Cl1 2.2780(9) .
Pd Cl2 2.2985(10) .
C1 N1 1.286(4) .
C1 N2 1.382(5) .
C1 S 1.700(3) .
C2 N1 1.441(4) .
C2 C3 1.527(5) .
C3 S 1.804(4) .
C4 N3 1.327(5) .
C4 C5 1.427(5) .
C5 C6 1.471(6) .
C6 N2 1.442(4) .
N2 N3 1.366(4) .
