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_4517784
_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         'C12 H12 N2'
_chemical_formula_sum            'C12 H12 N2'
_chemical_formula_weight         184.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.219(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.8330(3)
_cell_length_b                   17.3251(7)
_cell_length_c                   11.7851(4)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.53
_cell_measurement_theta_min      3.76
_cell_volume                     2002.24(12)
_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 0.978
_diffrn_measured_fraction_theta_max 0.965
_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  0.0338
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18776
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.529
_diffrn_reflns_theta_min         4.546
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.427
_exptl_crystal_size_mid          0.273
_exptl_crystal_size_min          0.266
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       0.0025(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0321
_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^)+(0.0457P)^2^+0.6001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0892
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3355
_reflns_number_total             3561
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao0c00360_si_002.cif
_cod_data_source_block           180221RAL_MO_PC_BA_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/n'
_cod_database_code               4517784
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.792
_shelx_estimated_absorpt_t_max   0.863
_shelx_res_checksum              46353
_shelx_hkl_checksum              82251