DNA/protein interaction, cytotoxic activity and magnetic properties of amino-alcohol Schiff base derived Cu(II)/Ni(II) metal complexes: Influence of the nuclearity and metal ions
Niu, Meiju; Li, Zhen; Li, Huanhuan; Li, Xiao; Dou, Jianmin; Wang, Suna; RSC Adv.  (2015) –; doi:10.1039/C5RA00623F

data_7220118
_publ_section_title
;
 DNA/protein interaction, cytotoxic activity and magnetic properties of
 amino-alcohol Schiff base derived Cu(II)/Ni(II) metal complexes:
 Influence of the nuclearity and metal ions
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA00623F
_journal_year                    2015
_chemical_formula_sum            'C58 H88 Cl2 Cu4 N4 O28'
_chemical_formula_weight         1614.38
_chemical_name_systematic
; 
 ? 
;
_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
;
2015-01-06 deposited with the CCDC.
2015-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                89.928(2)
_cell_angle_beta                 81.7480(10)
_cell_angle_gamma                62.5610(10)
_cell_formula_units_Z            2
_cell_length_a                   13.6420(12)
_cell_length_b                   13.8856(14)
_cell_length_c                   21.048(2)
_cell_measurement_reflns_used    948
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.18
_cell_measurement_theta_min      2.38
_cell_volume                     3492.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0422
_diffrn_reflns_av_sigmaI/netI    0.1030
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17821
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    1.362
_exptl_absorpt_correction_T_max  0.8988
_exptl_absorpt_correction_T_min  0.6620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1676
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.910
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     942
_refine_ls_number_reflns         12122
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0681
_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^)+(0.0885P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1659
_refine_ls_wR_factor_ref         0.1868
_reflns_number_gt                7131
_reflns_number_total             12122
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra00623f2.cif
_cod_data_source_block           110927d
_cod_database_code               7220118