Ni(ii)/Cu(ii)/Zn(ii) 5,5-diethylbarbiturate complexes with 1,10-phenanthroline and 2,2'-dipyridylamine: synthesis, structures, DNA/BSA binding, nuclease activity, molecular docking, cellular uptake, cytotoxicity and the mode of cell death.
Yilmaz, Veysel T.; Icsel, Ceyda; Suyunova, Feruza; Aygun, Muhittin; Aztopal, Nazlihan; Ulukaya, Engin; Dalton transactions (Cambridge, England : 2003) 45 (2016) 10466–10479; doi:10.1039/c6dt01726f

data_7040193
_publ_section_title
;
 Ni(ii)/Cu(ii)/Zn(ii) 5,5-diethylbarbiturate complexes with
 1,10-phenanthroline and 2,2'-dipyridylamine: synthesis, structures,
 DNA/BSA binding, nuclease activity, molecular docking, cellular uptake,
 cytotoxicity and the mode of cell death.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10466
_journal_page_last               10479
_journal_paper_doi               10.1039/c6dt01726f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C28 H30 N6 O6 Zn, H2 O'
_chemical_formula_sum            'C28 H32 N6 O7 Zn'
_chemical_formula_weight         629.99
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-05-01 deposited with the CCDC.
2016-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                115.369(3)
_cell_angle_beta                 98.329(3)
_cell_angle_gamma                110.595(3)
_cell_formula_units_Z            2
_cell_length_a                   11.9366(5)
_cell_length_b                   12.3076(5)
_cell_length_c                   12.6106(5)
_cell_measurement_reflns_used    35054
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.53
_cell_measurement_theta_min      1.91
_cell_volume                     1468.21(13)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_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       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22350
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_min         1.907
_exptl_absorpt_coefficient_mu    0.892
_exptl_absorpt_correction_T_max  0.8636
_exptl_absorpt_correction_T_min  0.5851
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       prism
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.437
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6091
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0566P)^2^+0.2450P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0939
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5285
_reflns_number_total             6091
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01726f2.cif
_cod_data_source_block           Compound_III
_cod_original_cell_volume        1468.21(11)
_cod_database_code               7040193
_shelxl_version_number           2013-4
_shelx_res_checksum              91700