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_7707465
_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         'C14 H9 Cl N4 O Pd'
_chemical_formula_sum            'C14 H9 Cl N4 O Pd'
_chemical_formula_weight         391.10
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_atom_sites_solution_primary     dual
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Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
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_audit_update_record
;
2021-04-21 deposited with the CCDC.	2021-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                88.126(3)
_cell_angle_beta                 74.988(3)
_cell_angle_gamma                69.294(3)
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_cell_length_b                   10.7306(8)
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_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
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_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.961
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_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22546
_diffrn_reflns_point_group_measured_fraction_full 0.961
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_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
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_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker)'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.996
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6150
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0318P)^2^+0.7112P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0623
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5451
_reflns_number_total             6150
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00412c2.cif
_cod_data_source_block           pdl2
_cod_depositor_comments
'Adding full bibliography for 7707465--7707467.cif.'
_cod_database_code               7707465
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.828
_shelx_estimated_absorpt_t_min   0.780
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C3(H3), C9(H9), C1(H1), C2(H2), C13(H13), C12(H12), C7(H7), C8(H8),
 C22(H22), C17(H17), C26(H26), C16(H16), C25(H25), C27(H27), C21(H21), C23(H23),
  C15(H15)
;
_shelx_res_checksum              71663
_shelx_hkl_checksum              14890
_olex2_submission_special_instructions 'No special instructions were received'