Role of π-conjugation on the coordination behaviour, substitution kinetics, DNA/BSA interactions, and <i>in vitro</i> cytotoxicity of carboxamide palladium(II) complexes.
Omondi, Reinner O.; Sibuyi, Nicole R. S.; Fadaka, Adewale O.; Meyer, Mervin; Jaganyi, Deogratius; Ojwach, Stephen O.; Dalton transactions (Cambridge, England : 2003) 50 (2021) 8127–8143; doi:10.1039/d1dt00412c

data_7707466
_publ_section_title
;
 Role of \p-conjugation on the coordination behaviour, substitution
 kinetics, DNA/BSA interactions, and <i>in vitro</i> 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)
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_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)'
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_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       '\f and \w 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/[\s^2^(Fo^2^)+(0.0251P)^2^+1.2720P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_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)
;
_shelx_res_checksum              92886
_shelx_hkl_checksum              30421
_olex2_submission_special_instructions 'No special instructions were received'