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_7707467
_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_absolute_configuration unk
_chemical_formula_moiety         'C19 H12 Cl N3 O Pd'
_chemical_formula_sum            'C19 H12 Cl N3 O Pd'
_chemical_formula_weight         440.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-04-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-04-21 deposited with the CCDC.	2021-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.978(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.5553(3)
_cell_length_b                   18.3946(9)
_cell_length_c                   9.1957(4)
_cell_measurement_reflns_used    4659
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      2.48
_cell_volume                     767.63(7)
_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      100.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5873
_diffrn_reflns_point_group_measured_fraction_full 0.717
_diffrn_reflns_point_group_measured_fraction_max 0.707
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.978
_diffrn_reflns_theta_min         2.214
_exptl_absorpt_coefficient_mu    1.395
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1686 before and 0.0282 after correction.
The Ratio of minimum to maximum transmission is 0.7771.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_description       Needle
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.863
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.169
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.46(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         2134
_refine_ls_number_restraints     164
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0875P)^2^+2.5432P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1184
_reflns_Friedel_coverage         0.481
_reflns_Friedel_fraction_full    0.474
_reflns_Friedel_fraction_max     0.462
_reflns_number_gt                2103
_reflns_number_total             2134
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00412c2.cif
_cod_data_source_block           PdL4
_cod_depositor_comments
'Adding full bibliography for 7707465--7707467.cif.'
_cod_database_code               7707467
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.973
_shelx_estimated_absorpt_t_min   0.634
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.54311
 0.45689
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
3. Others
 Fixed U11: N2(0.018199)
 Fixed U22: N2(0.015)
 Fixed U33: N2(0.022)
4.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C8(H8), C14(H14), C3(H3), C2(H2), C16(H16), C7(H7), C13(H13),
 C18(H18), C17(H17), C5(H5), C4(H4)
;
_shelx_res_checksum              97478
_shelx_hkl_checksum              87024
_olex2_submission_special_instructions 'No special instructions were received'