Mononuclear Zn(II) and Cu(II) Complexes with a Simple Diamine Ligand: Synthesis, Structure, Phosphodiester Binding and DNA Cleavage Studies
Shahul Hameed, Sabiah; Popuri, Sureshbabu; Tjakraatmadja, A.A.J Sudarga; Elavarasan, K.; Chittepu, Hanmandlu; Kulak, Nora; RSC Adv.  (2015) –; doi:10.1039/C4RA15717F

data_7219608
_publ_section_title
;
 Mononuclear Zn(II) and Cu(II) Complexes with a Simple Diamine Ligand:
 Synthesis, Structure, Phosphodiester Binding and DNA Cleavage Studies
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA15717F
_journal_year                    2015
_chemical_formula_sum            'C12 H28 Cl2 N4 O8 Zn'
_chemical_formula_weight         492.65
_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
;
2014-12-03 deposited with the CCDC.
2015-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                111.010(6)
_cell_angle_beta                 95.419(4)
_cell_angle_gamma                94.912(4)
_cell_formula_units_Z            2
_cell_length_a                   7.1131(3)
_cell_length_b                   12.3658(8)
_cell_length_c                   12.6629(8)
_cell_measurement_reflns_used    5528
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      2.8
_cell_volume                     1026.53(11)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'OXFORD DIFFRACTION X CALIBUR'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0758
_diffrn_reflns_av_sigmaI/netI    0.1013
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9666
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.90
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.502
_exptl_absorpt_correction_T_max  0.7532
_exptl_absorpt_correction_T_min  0.6614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         3615
_refine_ls_number_restraints     461
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0784P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1561
_reflns_number_gt                1977
_reflns_number_total             3615
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra15717f1.cif
_cod_data_source_block           ss3
_cod_original_cell_volume        1026.53(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7219608