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_7040195
_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 Cu N6 O6, H2 O'
_chemical_formula_sum            'C28 H32 Cu N6 O7'
_chemical_formula_weight         628.15
_chemical_name_systematic
;
 ?
;
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2016-04-19
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-05-01 deposited with the CCDC.
2016-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                71.113(6)
_cell_angle_beta                 77.927(6)
_cell_angle_gamma                84.721(6)
_cell_formula_units_Z            2
_cell_length_a                   8.9512(7)
_cell_length_b                   11.0013(8)
_cell_length_c                   15.8516(13)
_cell_measurement_reflns_used    13000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.33
_cell_volume                     1443.8(2)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0878
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13624
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_min         2.328
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  0.9614
_exptl_absorpt_correction_T_min  0.8950
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             654
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         5925
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0388P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1057
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3712
_reflns_number_total             5925
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01726f2.cif
_cod_data_source_block           Compound_II
_cod_database_code               7040195
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H1WA-O1W
 0.83 with sigma of 0.02
 H1WB-O1W
 0.83 with sigma of 0.02
 H1WA-H7WB
 1.35 with sigma of 0.02
 C14-C17A = C14-C18A = C14-C19A = C14-C20A
 1.54 with sigma of 0.002
 C17A-C17B = C18A-C18B = C19A-C19B = C20A-C20B
 1.54 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C17A) \\sim Ueq, Uanis(C17B) \\sim Ueq, Uanis(C18A) \\sim Ueq,
Uanis(C18B) \\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(C19B) \\sim Ueq,
Uanis(C20A) \\sim Ueq, Uanis(C20B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(C18B)=Sof(H18C)=Sof(H18D)=Sof(H18E)=1-FVAR(1)
 Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(C17B)=Sof(H17C)=Sof(H17D)=Sof(H17E)=FVAR(1)
 Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(C20B)=Sof(H20C)=Sof(H20D)=Sof(H20E)=1-FVAR(2)
 Sof(C19A)=Sof(H19A)=Sof(H19B)=Sof(C19B)=Sof(H19C)=Sof(H19D)=Sof(H19E)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C17A(H17A,H17B), C18A(H18A,H18B), C19A(H19A,H19B), C20A(H20A,H20B), C25(H25A,
 H25B), C27(H27A,H27B)
5.b Me refined with riding coordinates:
 C17B(H17C,H17D,H17E), C18B(H18C,H18D,H18E), C19B(H19C,H19D,H19E), C20B(H20C,
 H20D,H20E), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), N4(H4),
 N6(H6A)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'