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#$Date: 2021-07-08 12:46:14 +0300 (Thu, 08 Jul 2021) $
#$Revision: 267399 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/40/1564068.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_1564068
loop_
_publ_author_name
'Ayyannan, Ganesan'
'Mohanraj, Maruthachalam'
'Gopiraman, Mayakrishnan'
'Uthayamalar, Ramasamy'
'Raja, Gunasekaran'
'Bhuvanesh, Nanjan'
'Nandhakumar, Raju'
'Jayabalakrishnan, Chinnasamy'
_publ_section_title
;
 New Palladium(II) complexes with ONO chelated hydrazone ligand:
 Synthesis, characterization, DNA/BSA interaction, antioxidant and
 cytotoxicity
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119868
_journal_paper_doi               10.1016/j.ica.2020.119868
_journal_volume                  512
_journal_year                    2020
_chemical_formula_moiety         'C32 H22 As Cl3 N2 O2 Pd'
_chemical_formula_sum            'C32 H22 As Cl3 N2 O2 Pd'
_chemical_formula_weight         754.19
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.946(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.5155(13)
_cell_length_b                   9.1058(4)
_cell_length_c                   26.9787(11)
_cell_measurement_reflns_used    6531
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      55.047
_cell_measurement_theta_min      4.766
_cell_volume                     6078.2(5)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24517
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    1.987
_exptl_absorpt_correction_T_max  0.5870
_exptl_absorpt_correction_T_min  0.5036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.657
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         7471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0592P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1196
_reflns_number_gt                5321
_reflns_number_total             7471
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2020-512-119868.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1564068
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.08394(16) 0.1689(5) 0.86599(17) 0.0537(11) Uani 1 1 d . . .
H1 H 0.0952 0.2624 0.8803 0.064 Uiso 1 1 calc R . .
C2 C 0.04593(19) 0.0950(7) 0.8776(2) 0.0693(15) Uani 1 1 d . . .
H2 H 0.0320 0.1389 0.8997 0.083 Uiso 1 1 calc R . .
C3 C 0.0292(2) -0.0405(8) 0.8567(2) 0.0921(19) Uani 1 1 d . . .
H3 H 0.0026 -0.0882 0.8632 0.111 Uiso 1 1 calc R . .
C4 C 0.0514(3) -0.1079(7) 0.8257(3) 0.115(3) Uani 1 1 d . . .
H4 H 0.0410 -0.2030 0.8128 0.137 Uiso 1 1 calc R . .
C5 C 0.0893(2) -0.0349(6) 0.8137(2) 0.0800(17) Uani 1 1 d . . .
H5 H 0.1039 -0.0803 0.7924 0.096 Uiso 1 1 calc R . .
C6 C 0.10506(15) 0.1044(4) 0.83337(14) 0.0410(9) Uani 1 1 d . . .
C7 C 0.1406(2) 0.0907(6) 0.71475(17) 0.0749(16) Uani 1 1 d . . .
H7 H 0.1105 0.1518 0.7009 0.090 Uiso 1 1 calc R . .
C8 C 0.1521(3) 0.0006(8) 0.6791(2) 0.095(2) Uani 1 1 d . . .
H8 H 0.1295 0.0020 0.6415 0.114 Uiso 1 1 calc R . .
C9 C 0.1960(3) -0.0888(7) 0.6992(3) 0.0898(19) Uani 1 1 d . . .
H9 H 0.2035 -0.1483 0.6754 0.108 Uiso 1 1 calc R . .
C10 C 0.2289(2) -0.0913(6) 0.7539(3) 0.0842(17) Uani 1 1 d . . .
H10 H 0.2589 -0.1529 0.7677 0.101 Uiso 1 1 calc R . .
C11 C 0.21811(18) -0.0028(6) 0.78949(19) 0.0645(13) Uani 1 1 d . . .
H11 H 0.2410 -0.0046 0.8270 0.077 Uiso 1 1 calc R . .
C12 C 0.17375(16) 0.0879(4) 0.76964(15) 0.0423(9) Uani 1 1 d . . .
C13 C 0.14992(19) 0.5004(5) 0.77800(18) 0.0613(12) Uani 1 1 d . . .
H13 H 0.1870 0.5041 0.8001 0.074 Uiso 1 1 calc R . .
C14 C 0.1241(3) 0.6191(6) 0.7460(2) 0.0854(17) Uani 1 1 d . . .
H14 H 0.1438 0.7025 0.7464 0.102 Uiso 1 1 calc R . .
C15 C 0.0701(3) 0.6154(7) 0.7141(2) 0.0839(18) Uani 1 1 d . . .
H15 H 0.0528 0.6956 0.6921 0.101 Uiso 1 1 calc R . .
C16 C 0.0412(2) 0.4952(8) 0.7141(2) 0.0819(17) Uani 1 1 d . . .
H16 H 0.0040 0.4940 0.6927 0.098 Uiso 1 1 calc R . .
C17 C 0.06673(17) 0.3739(6) 0.74563(17) 0.0628(13) Uani 1 1 d . . .
H17 H 0.0468 0.2910 0.7452 0.075 Uiso 1 1 calc R . .
C18 C 0.12156(14) 0.3765(4) 0.77764(14) 0.0391(9) Uani 1 1 d . . .
C19 C 0.34191(14) 0.2022(4) 0.93452(14) 0.0385(9) Uani 1 1 d . . .
C20 C 0.38800(15) 0.1260(5) 0.93007(15) 0.0435(9) Uani 1 1 d . . .
C21 C 0.37897(17) -0.0141(5) 0.90741(17) 0.0551(11) Uani 1 1 d . . .
H21 H 0.3446 -0.0551 0.8945 0.066 Uiso 1 1 calc R . .
C22 C 0.4198(2) -0.0934(6) 0.9037(2) 0.0738(15) Uani 1 1 d . . .
H22 H 0.4132 -0.1882 0.8894 0.089 Uiso 1 1 calc R . .
C23 C 0.4701(2) -0.0337(8) 0.9208(2) 0.0796(17) Uani 1 1 d . . .
H23 H 0.4976 -0.0879 0.9184 0.096 Uiso 1 1 calc R . .
C24 C 0.48004(18) 0.1086(7) 0.94202(18) 0.0693(15) Uani 1 1 d . . .
H24 H 0.5139 0.1510 0.9529 0.083 Uiso 1 1 calc R . .
C25 C 0.43920(16) 0.1855(5) 0.94670(16) 0.0524(11) Uani 1 1 d . . .
C26 C 0.30125(14) 0.4342(5) 1.00850(13) 0.0406(9) Uani 1 1 d . . .
H26 H 0.3342 0.4527 1.0386 0.049 Uiso 1 1 calc R . .
C27 C 0.25503(14) 0.5066(4) 1.00719(12) 0.0354(8) Uani 1 1 d . . .
C28 C 0.26361(16) 0.6044(5) 1.05117(14) 0.0448(10) Uani 1 1 d . . .
H28 H 0.2982 0.6140 1.0796 0.054 Uiso 1 1 calc R . .
C29 C 0.22291(19) 0.6843(4) 1.05298(16) 0.0464(10) Uani 1 1 d . . .
C30 C 0.17084(18) 0.6741(5) 1.01073(17) 0.0521(11) Uani 1 1 d . . .
H30 H 0.1431 0.7309 1.0115 0.062 Uiso 1 1 calc R . .
C31 C 0.16094(16) 0.5799(5) 0.96809(16) 0.0476(10) Uani 1 1 d . . .
C32 C 0.20176(14) 0.4908(4) 0.96451(14) 0.0386(9) Uani 1 1 d . . .
N1 N 0.30133(11) 0.3453(4) 0.97160(11) 0.0356(7) Uani 1 1 d . . .
N2 N 0.35000(12) 0.2853(4) 0.97687(13) 0.0456(8) Uani 1 1 d . . .
O1 O 0.18624(9) 0.4020(3) 0.92193(9) 0.0418(6) Uani 1 1 d . . .
O2 O 0.29412(9) 0.1727(3) 0.89415(9) 0.0395(6) Uani 1 1 d . . .
Cl1 Cl 0.09619(4) 0.56674(18) 0.91529(5) 0.0838(5) Uani 1 1 d . . .
Cl2 Cl 0.23432(6) 0.80484(14) 1.10729(5) 0.0705(4) Uani 1 1 d . . .
Cl3 Cl 0.45500(5) 0.36463(18) 0.97219(6) 0.0845(4) Uani 1 1 d . . .
As1 As 0.160448(14) 0.20962(4) 0.821606(14) 0.03474(11) Uani 1 1 d . . .
Pd1 Pd 0.237089(10) 0.28340(3) 0.905135(10) 0.03250(10) 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 0.0000 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'
As As 0.0499 2.0058 '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
C6 C1 C2 120.4(4) . .
C6 C1 H1 119.8 . .
C2 C1 H1 119.8 . .
C3 C2 C1 120.1(5) . .
C3 C2 H2 119.9 . .
C1 C2 H2 119.9 . .
C2 C3 C4 119.9(5) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C3 C4 C5 120.4(5) . .
C3 C4 H4 119.8 . .
C5 C4 H4 119.8 . .
C6 C5 C4 119.6(5) . .
C6 C5 H5 120.2 . .
C4 C5 H5 120.2 . .
C5 C6 C1 119.4(4) . .
C5 C6 As1 122.1(3) . .
C1 C6 As1 118.3(3) . .
C12 C7 C8 119.4(5) . .
C12 C7 H7 120.3 . .
C8 C7 H7 120.3 . .
C9 C8 C7 120.4(5) . .
C9 C8 H8 119.8 . .
C7 C8 H8 119.8 . .
C10 C9 C8 119.9(5) . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C9 C10 C11 120.2(5) . .
C9 C10 H10 119.9 . .
C11 C10 H10 119.9 . .
C12 C11 C10 120.3(4) . .
C12 C11 H11 119.8 . .
C10 C11 H11 119.8 . .
C7 C12 C11 119.7(4) . .
C7 C12 As1 121.8(3) . .
C11 C12 As1 118.5(3) . .
C14 C13 C18 120.6(5) . .
C14 C13 H13 119.7 . .
C18 C13 H13 119.7 . .
C15 C14 C13 120.2(6) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
C14 C15 C16 120.1(5) . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C15 C16 C17 120.4(5) . .
C15 C16 H16 119.8 . .
C17 C16 H16 119.8 . .
C18 C17 C16 119.7(5) . .
C18 C17 H17 120.1 . .
C16 C17 H17 120.1 . .
C17 C18 C13 119.0(4) . .
C17 C18 As1 122.2(3) . .
C13 C18 As1 118.8(3) . .
N2 C19 O2 124.6(3) . .
N2 C19 C20 120.9(3) . .
O2 C19 C20 114.5(3) . .
C25 C20 C21 117.5(4) . .
C25 C20 C19 124.7(4) . .
C21 C20 C19 117.8(3) . .
C22 C21 C20 121.3(4) . .
C22 C21 H21 119.4 . .
C20 C21 H21 119.4 . .
C23 C22 C21 120.3(5) . .
C23 C22 H22 119.8 . .
C21 C22 H22 119.8 . .
C22 C23 C24 119.9(5) . .
C22 C23 H23 120.1 . .
C24 C23 H23 120.1 . .
C25 C24 C23 119.3(5) . .
C25 C24 H24 120.4 . .
C23 C24 H24 120.4 . .
C24 C25 C20 121.7(5) . .
C24 C25 Cl3 116.0(4) . .
C20 C25 Cl3 122.2(3) . .
N1 C26 C27 125.4(3) . .
N1 C26 H26 117.3 . .
C27 C26 H26 117.3 . .
C28 C27 C32 118.5(3) . .
C28 C27 C26 116.8(3) . .
C32 C27 C26 124.7(3) . .
C29 C28 C27 122.0(4) . .
C29 C28 H28 119.0 . .
C27 C28 H28 119.0 . .
C28 C29 C30 120.4(4) . .
C28 C29 Cl2 121.3(3) . .
C30 C29 Cl2 118.2(3) . .
C31 C30 C29 119.2(4) . .
C31 C30 H30 120.4 . .
C29 C30 H30 120.4 . .
C30 C31 C32 122.9(4) . .
C30 C31 Cl1 119.4(3) . .
C32 C31 Cl1 117.6(3) . .
O1 C32 C31 116.5(3) . .
O1 C32 C27 126.6(3) . .
C31 C32 C27 116.9(3) . .
C26 N1 N2 119.7(3) . .
C26 N1 Pd1 125.5(2) . .
N2 N1 Pd1 114.8(2) . .
C19 N2 N1 110.4(3) . .
C32 O1 Pd1 123.1(2) . .
C19 O2 Pd1 109.9(2) . .
C18 As1 C12 103.50(16) . .
C18 As1 C6 102.98(16) . .
C12 As1 C6 104.23(17) . .
C18 As1 Pd1 112.13(11) . .
C12 As1 Pd1 117.98(12) . .
C6 As1 Pd1 114.39(10) . .
O1 Pd1 N1 94.51(11) . .
O1 Pd1 O2 174.60(10) . .
N1 Pd1 O2 80.14(11) . .
O1 Pd1 As1 87.08(7) . .
N1 Pd1 As1 177.68(8) . .
O2 Pd1 As1 98.26(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.380(5) .
C1 C2 1.389(6) .
C1 H1 0.9300 .
C2 C3 1.351(8) .
C2 H2 0.9300 .
C3 C4 1.376(8) .
C3 H3 0.9300 .
C4 C5 1.391(7) .
C4 H4 0.9300 .
C5 C6 1.370(6) .
C5 H5 0.9300 .
C6 As1 1.940(4) .
C7 C12 1.358(6) .
C7 C8 1.401(7) .
C7 H7 0.9300 .
C8 C9 1.358(8) .
C8 H8 0.9300 .
C9 C10 1.353(7) .
C9 H9 0.9300 .
C10 C11 1.381(6) .
C10 H10 0.9300 .
C11 C12 1.374(6) .
C11 H11 0.9300 .
C12 As1 1.943(4) .
C13 C14 1.371(7) .
C13 C18 1.370(6) .
C13 H13 0.9300 .
C14 C15 1.354(8) .
C14 H14 0.9300 .
C15 C16 1.352(8) .
C15 H15 0.9300 .
C16 C17 1.384(7) .
C16 H16 0.9300 .
C17 C18 1.372(5) .
C17 H17 0.9300 .
C18 As1 1.936(4) .
C19 N2 1.306(5) .
C19 O2 1.317(4) .
C19 C20 1.496(5) .
C20 C25 1.388(5) .
C20 C21 1.389(6) .
C21 C22 1.377(6) .
C21 H21 0.9300 .
C22 C23 1.363(7) .
C22 H22 0.9300 .
C23 C24 1.394(8) .
C23 H23 0.9300 .
C24 C25 1.376(6) .
C24 H24 0.9300 .
C25 Cl3 1.749(5) .
C26 N1 1.284(5) .
C26 C27 1.419(5) .
C26 H26 0.9300 .
C27 C28 1.418(5) .
C27 C32 1.421(5) .
C28 C29 1.354(6) .
C28 H28 0.9300 .
C29 C30 1.390(6) .
C29 Cl2 1.746(4) .
C30 C31 1.364(6) .
C30 H30 0.9300 .
C31 C32 1.422(5) .
C31 Cl1 1.731(4) .
C32 O1 1.314(4) .
N1 N2 1.395(4) .
N1 Pd1 1.971(3) .
O1 Pd1 1.971(2) .
O2 Pd1 1.993(2) .
As1 Pd1 2.4121(4) .
