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_7219609
_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_absolute_configuration ad
_chemical_formula_moiety         'C12 H27 Cu N4, 2(C12 H8 N2 O8 P)'
_chemical_formula_sum            'C36 H41 Cu N8 O16 P2'
_chemical_formula_weight         967.25
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-10-10
_audit_creation_method
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_audit_update_record
;
2014-12-03 deposited with the CCDC.
2015-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                91.909(13)
_cell_angle_beta                 98.916(13)
_cell_angle_gamma                92.458(13)
_cell_formula_units_Z            1
_cell_length_a                   6.4876(10)
_cell_length_b                   12.225(2)
_cell_length_c                   13.363(2)
_cell_measurement_reflns_used    4589
_cell_measurement_temperature    298
_cell_measurement_theta_max      29.1312
_cell_measurement_theta_min      3.0910
_cell_volume                     1045.2(3)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0056163000
_diffrn_orient_matrix_UB_12      0.0290042000
_diffrn_orient_matrix_UB_13      0.0473605000
_diffrn_orient_matrix_UB_21      -0.0417118000
_diffrn_orient_matrix_UB_22      -0.0471342000
_diffrn_orient_matrix_UB_23      0.0209526000
_diffrn_orient_matrix_UB_31      0.1024141000
_diffrn_orient_matrix_UB_32      -0.0176712000
_diffrn_orient_matrix_UB_33      0.0150160000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10656
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.17
_diffrn_reflns_theta_min         3.09
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             500
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.239
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.16(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         7629
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0936P)^2^+0.1338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1541
_refine_ls_wR_factor_ref         0.1758
_reflns_number_gt                5676
_reflns_number_total             7629
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra15717f1.cif
_cod_data_source_block           ss-6
_cod_database_code               7219609
_chemical_oxdiff_usercomment     '300 K, COLORLESS, NEEDLE, '
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C8(H8), C1(H1), C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), N3(H3A,H3B), N4(H4A,H4B), N1(H1A,H1B), C6(H6A,H6B), C3(H3C,H3D),
 C11(H11A,H11B), C10(H10A,H10B), C9(H9A,H9B), C5(H5A,H5B), C4(H4C,H4D)
2.c Aromatic/amide H refined with riding coordinates:
 C35(H35), C21(H21), C33(H33), C20(H20), C32(H32), C36(H36), C14(H14),
 C30(H30), C24(H24), C18(H18), C23(H23), C12(H12), C26(H26), C15(H15), C29(H29),
  C27(H27), C17(H17)
;