#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:45:25 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267201 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/74/7707466.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_7707466
loop_
_publ_author_name
'Omondi, Reinner O.'
'Sibuyi, Nicole R. S.'
'Fadaka, Adewale O.'
'Meyer, Mervin'
'Jaganyi, Deogratius'
'Ojwach, Stephen O.'
_publ_section_title
;
 Role of π-conjugation on the coordination behaviour, substitution
 kinetics, DNA/BSA interactions, and in vitro cytotoxicity of
 carboxamide palladium(II) complexes.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8127
_journal_page_last               8143
_journal_paper_doi               10.1039/d1dt00412c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C15 H10 Cl N3 O Pd'
_chemical_formula_sum            'C15 H10 Cl N3 O Pd'
_chemical_formula_weight         390.11
_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   geom
_audit_creation_date             2021-01-27
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2021-04-21 deposited with the CCDC.	2021-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.681(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.9471(14)
_cell_length_b                   4.5613(4)
_cell_length_c                   17.8033(14)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.93
_cell_measurement_theta_min      2.30
_cell_volume                     1324.28(19)
_computing_cell_refinement       'COSMOS (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2008)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.05
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23361
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.969
_diffrn_reflns_theta_min         1.249
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    1.603
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_description       needle
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0205
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0251P)²+1.2720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0519
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3208
_reflns_number_total             3507
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00412c2.cif
_cod_data_source_block           PdL3
_cod_depositor_comments
'Adding full bibliography for 7707465--7707467.cif.'
_cod_database_code               7707466
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.910
_shelx_estimated_absorpt_t_min   0.807
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C4(H4), C3(H3), C10(H10), C12(H12), C1(H1), C8(H8), C13(H13), C2(H2),
 C14(H14)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
Pd1 Pd 0.69760(2) 0.13004(3) 0.05528(2) 0.00965(5) Uani 1 1 d . . . . .
Cl1 Cl 0.61794(3) 0.03273(11) 0.12646(3) 0.01729(10) Uani 1 1 d . . . . .
O1 O 0.77983(9) 0.1040(3) -0.12488(9) 0.0198(3) Uani 1 1 d . . . . .
N2 N 0.76528(9) 0.2138(3) -0.00605(9) 0.0097(3) Uani 1 1 d . . . . .
N1 N 0.64085(9) -0.1427(3) -0.04157(9) 0.0121(3) Uani 1 1 d . . . . .
N3 N 0.77386(9) 0.4240(3) 0.13517(9) 0.0114(3) Uani 1 1 d . . . . .
C15 C 0.83093(10) 0.5293(4) 0.10827(11) 0.0119(3) Uani 1 1 d . . . . .
C9 C 0.94295(12) 0.7262(5) 0.05007(13) 0.0187(4) Uani 1 1 d . . . . .
H9 H 0.981367 0.792964 0.029956 0.022 Uiso 1 1 calc R U . . .
C4 C 0.64569(12) -0.3028(5) -0.16737(12) 0.0167(4) Uani 1 1 d . . . . .
H4 H 0.670427 -0.294355 -0.205216 0.020 Uiso 1 1 calc R U . . .
C5 C 0.67496(11) -0.1326(4) -0.09696(11) 0.0132(4) Uani 1 1 d . . . . .
C3 C 0.57923(12) -0.4873(5) -0.18205(12) 0.0183(4) Uani 1 1 d . . . . .
H3 H 0.557972 -0.606315 -0.230223 0.022 Uiso 1 1 calc R U . . .
C11 C 0.89036(11) 0.7378(4) 0.15453(11) 0.0143(4) Uani 1 1 d . . . . .
C10 C 0.94713(12) 0.8345(5) 0.12337(13) 0.0189(4) Uani 1 1 d . . . . .
H10 H 0.988013 0.974177 0.153381 0.023 Uiso 1 1 calc R U . . .
C12 C 0.88884(12) 0.8377(4) 0.22940(12) 0.0182(4) Uani 1 1 d . . . . .
H12 H 0.927445 0.979949 0.262074 0.022 Uiso 1 1 calc R U . . .
C1 C 0.57693(11) -0.3202(4) -0.05559(12) 0.0148(4) Uani 1 1 d . . . . .
H1 H 0.553290 -0.326343 -0.016798 0.018 Uiso 1 1 calc R U . . .
C7 C 0.82718(11) 0.4186(4) 0.03194(11) 0.0120(3) Uani 1 1 d . . . . .
C6 C 0.74609(11) 0.0747(4) -0.07787(11) 0.0138(4) Uani 1 1 d . . . . .
C8 C 0.88322(11) 0.5182(5) 0.00332(12) 0.0162(4) Uani 1 1 d . . . . .
H8 H 0.881650 0.447255 -0.047489 0.019 Uiso 1 1 calc R U . . .
C13 C 0.83200(12) 0.7298(5) 0.25451(12) 0.0180(4) Uani 1 1 d . . . . .
H13 H 0.831043 0.796023 0.304695 0.022 Uiso 1 1 calc R U . . .
C2 C 0.54445(11) -0.4959(5) -0.12585(12) 0.0173(4) Uani 1 1 d . . . . .
H2 H 0.498954 -0.620072 -0.135101 0.021 Uiso 1 1 calc R U . . .
C14 C 0.77483(11) 0.5199(5) 0.20563(11) 0.0147(4) Uani 1 1 d . . . . .
H14 H 0.735791 0.444881 0.223830 0.018 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.1484 0.1585 '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'
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
_geom_angle_publ_flag
N2 Pd1 Cl1 179.73(4) . . ?
N2 Pd1 N1 81.67(6) . . ?
N2 Pd1 N3 82.46(6) . . ?
N1 Pd1 Cl1 98.19(5) . . ?
N3 Pd1 Cl1 97.69(5) . . ?
N3 Pd1 N1 164.12(6) . . ?
C7 N2 Pd1 114.23(12) . . ?
C6 N2 Pd1 117.60(12) . . ?
C6 N2 C7 128.16(16) . . ?
C5 N1 Pd1 112.20(12) . . ?
C1 N1 Pd1 128.15(13) . . ?
C1 N1 C5 119.65(16) . . ?
C15 N3 Pd1 111.63(12) . . ?
C14 N3 Pd1 128.72(13) . . ?
C14 N3 C15 119.65(16) . . ?
N3 C15 C11 121.36(17) . . ?
N3 C15 C7 117.37(16) . . ?
C11 C15 C7 121.27(17) . . ?
C10 C9 H9 119.0 . . ?
C10 C9 C8 122.02(18) . . ?
C8 C9 H9 119.0 . . ?
C5 C4 H4 120.6 . . ?
C5 C4 C3 118.85(18) . . ?
C3 C4 H4 120.6 . . ?
N1 C5 C4 121.57(17) . . ?
N1 C5 C6 116.89(16) . . ?
C4 C5 C6 121.54(17) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.41(19) . . ?
C2 C3 H3 120.3 . . ?
C15 C11 C10 118.23(18) . . ?
C15 C11 C12 117.30(17) . . ?
C10 C11 C12 124.47(18) . . ?
C9 C10 C11 119.92(19) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.11(18) . . ?
C13 C12 H12 119.9 . . ?
N1 C1 H1 119.3 . . ?
N1 C1 C2 121.33(18) . . ?
C2 C1 H1 119.3 . . ?
N2 C7 C15 114.31(16) . . ?
C8 C7 N2 126.74(17) . . ?
C8 C7 C15 118.95(18) . . ?
O1 C6 N2 126.61(18) . . ?
O1 C6 C5 121.76(17) . . ?
N2 C6 C5 111.63(16) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 C9 119.61(18) . . ?
C7 C8 H8 120.2 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.62(18) . . ?
C14 C13 H13 120.2 . . ?
C3 C2 C1 119.18(18) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
N3 C14 C13 121.96(18) . . ?
N3 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Cl1 2.3152(5) . ?
Pd1 N2 1.9802(15) . ?
Pd1 N1 2.0229(16) . ?
Pd1 N3 2.0168(16) . ?
O1 C6 1.228(2) . ?
N2 C7 1.392(2) . ?
N2 C6 1.337(2) . ?
N1 C5 1.361(2) . ?
N1 C1 1.340(2) . ?
N3 C15 1.385(2) . ?
N3 C14 1.322(2) . ?
C15 C11 1.410(3) . ?
C15 C7 1.425(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.368(3) . ?
C9 C8 1.413(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(3) . ?
C4 C3 1.393(3) . ?
C5 C6 1.509(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.383(3) . ?
C11 C10 1.418(3) . ?
C11 C12 1.420(3) . ?
C10 H10 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.365(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.392(3) . ?
C7 C8 1.380(3) . ?
C8 H8 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.408(3) . ?
C2 H2 0.9500 . ?
C14 H14 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N2 C7 C15 0.4(2) . . . . ?
Pd1 N2 C7 C8 -179.99(15) . . . . ?
Pd1 N2 C6 O1 178.25(16) . . . . ?
Pd1 N2 C6 C5 -1.6(2) . . . . ?
Pd1 N1 C5 C4 179.70(14) . . . . ?
Pd1 N1 C5 C6 -0.6(2) . . . . ?
Pd1 N1 C1 C2 179.88(14) . . . . ?
Pd1 N3 C15 C11 179.90(14) . . . . ?
Pd1 N3 C15 C7 -0.1(2) . . . . ?
Pd1 N3 C14 C13 -179.32(14) . . . . ?
N2 C7 C8 C9 -179.48(18) . . . . ?
N1 C5 C6 O1 -178.45(17) . . . . ?
N1 C5 C6 N2 1.4(2) . . . . ?
N1 C1 C2 C3 0.3(3) . . . . ?
N3 C15 C11 C10 179.65(17) . . . . ?
N3 C15 C11 C12 -0.6(3) . . . . ?
N3 C15 C7 N2 -0.2(2) . . . . ?
N3 C15 C7 C8 -179.86(16) . . . . ?
C15 N3 C14 C13 0.6(3) . . . . ?
C15 C11 C10 C9 0.3(3) . . . . ?
C15 C11 C12 C13 0.7(3) . . . . ?
C15 C7 C8 C9 0.1(3) . . . . ?
C4 C5 C6 O1 1.3(3) . . . . ?
C4 C5 C6 N2 -178.87(17) . . . . ?
C4 C3 C2 C1 -0.2(3) . . . . ?
C5 N1 C1 C2 0.1(3) . . . . ?
C5 C4 C3 C2 -0.1(3) . . . . ?
C3 C4 C5 N1 0.5(3) . . . . ?
C3 C4 C5 C6 -179.24(17) . . . . ?
C11 C15 C7 N2 179.83(16) . . . . ?
C11 C15 C7 C8 0.2(3) . . . . ?
C11 C12 C13 C14 -0.2(3) . . . . ?
C10 C9 C8 C7 -0.2(3) . . . . ?
C10 C11 C12 C13 -179.55(19) . . . . ?
C12 C11 C10 C9 -179.42(19) . . . . ?
C12 C13 C14 N3 -0.5(3) . . . . ?
C1 N1 C5 C4 -0.5(3) . . . . ?
C1 N1 C5 C6 179.27(16) . . . . ?
C7 N2 C6 O1 -0.6(3) . . . . ?
C7 N2 C6 C5 179.61(16) . . . . ?
C7 C15 C11 C10 -0.4(3) . . . . ?
C7 C15 C11 C12 179.36(17) . . . . ?
C6 N2 C7 C15 179.24(17) . . . . ?
C6 N2 C7 C8 -1.1(3) . . . . ?
C8 C9 C10 C11 0.0(3) . . . . ?
C14 N3 C15 C11 -0.1(3) . . . . ?
C14 N3 C15 C7 179.97(17) . . . . ?
