New Palladium(II) and Platinum(II) Complexes Based on Pyrrole Schiff Bases: Synthesis, Characterization, X-ray Structure, and Anticancer Activity
Mbugua, Simon N.; Sibuyi, Nicole R. S.; Njenga, Lydia W.; Odhiambo, Ruth A.; Wandiga, Shem O.; Meyer, Mervin; Lalancette, Roger A.; Onani, Martin O.; ACS Omega 5 (2020) 14942–14954; doi:10.1021/acsomega.0c00360

data_4517786
_publ_section_title
;
 New Palladium(II) and Platinum(II) Complexes Based on Pyrrole Schiff
 Bases: Synthesis, Characterization, X-ray Structure, and Anticancer
 Activity
;
_journal_issue                   25
_journal_name_full               'ACS Omega'
_journal_page_first              14942
_journal_page_last               14954
_journal_paper_doi               10.1021/acsomega.0c00360
_journal_volume                  5
_journal_year                    2020
_chemical_formula_moiety         'C14 H18 Cl2 N2 O Pt S'
_chemical_formula_sum            'C14 H18 Cl2 N2 O Pt S'
_chemical_formula_weight         528.34
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 94.229(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0734(1)
_cell_length_b                   18.0661(3)
_cell_length_c                   11.5367(2)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.60
_cell_measurement_theta_min      4.56
_cell_volume                     1678.10(5)
_computing_cell_refinement       'APEX 2'
_computing_data_collection       'APEX 2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker SMART CCD Apex-II area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15582
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.599
_diffrn_reflns_theta_min         4.556
_exptl_absorpt_coefficient_mu    19.730
_exptl_absorpt_correction_T_max  0.336
_exptl_absorpt_correction_T_min  0.051
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.091
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.615
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.142
_refine_diff_density_max         1.093
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       0.00029(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2967
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.212
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0215
_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^)+(0.0162P)^2^+4.2062P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.0497
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2915
_reflns_number_total             2967
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao0c00360_si_004.cif
_cod_data_source_block           180421RAL_ONANI_PC_BA_Pt_100K_0m_a
_cod_depositor_comments
;Adding full bibliography for 4517784--4517786.cif.

 Adding full bibliography for 4517784--4517786.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4517786
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.029
_shelx_estimated_absorpt_t_max   0.166
_shelx_res_checksum              57788
_shelx_hkl_checksum              39398