New palladium(ii) and platinum(ii) 5,5-diethylbarbiturate complexes with 2-phenylpyridine, 2,2'-bipyridine and 2,2'-dipyridylamine: synthesis, structures, DNA binding, molecular docking, cellular uptake, antioxidant activity and cytotoxicity.
Icsel, Ceyda; Yilmaz, Veysel T.; Kaya, Yunus; Samli, Hale; Harrison, William T. A.; Buyukgungor, Orhan; Dalton transactions (Cambridge, England : 2003) 44 (2015) 6880–6895; doi:10.1039/c5dt00728c

data_7034249
_publ_section_title
;
 New palladium(ii) and platinum(ii) 5,5-diethylbarbiturate complexes with
 2-phenylpyridine, 2,2'-bipyridine and 2,2'-dipyridylamine: synthesis,
 structures, DNA binding, molecular docking, cellular uptake, antioxidant
 activity and cytotoxicity.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6880
_journal_page_last               6895
_journal_paper_doi               10.1039/c5dt00728c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C26 H31 N7 O6 Pd'
_chemical_formula_sum            'C26 H31 N7 O6 Pd'
_chemical_formula_weight         643.98
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-13 deposited with the CCDC.
2015-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                104.54(3)
_cell_angle_beta                 101.15(3)
_cell_angle_gamma                108.709(1)
_cell_formula_units_Z            2
_cell_length_a                   11.631(7)
_cell_length_b                   12.252(9)
_cell_length_c                   12.778(15)
_cell_measurement_reflns_used    3693
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.6
_cell_measurement_theta_min      1.8
_cell_volume                     1593(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  Rigaku
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1099
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6459
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.798
_refine_diff_density_min         -2.203
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0875
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1645P)^2^+0.2161P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2394
_refine_ls_wR_factor_ref         0.2626
_reflns_number_gt                4718
_reflns_number_total             6459
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            c5dt00728c2.cif
_cod_data_source_block           Compound_V
_cod_depositor_comments
'Adding full bibliography for 7034246--7034250.cif.'
_cod_database_code               7034249