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_7219610
_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_moiety         'C36 H44 Cu N8 O16 P2'
_chemical_formula_sum            'C36 H44 Cu N8 O16 P2'
_chemical_formula_weight         970.27
_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   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                93.630(4)
_cell_angle_beta                 97.837(4)
_cell_angle_gamma                91.708(4)
_cell_formula_units_Z            1
_cell_length_a                   6.5343(3)
_cell_length_b                   12.3708(6)
_cell_length_c                   13.0811(7)
_cell_measurement_reflns_used    5599
_cell_measurement_temperature    298
_cell_measurement_theta_max      29.1685
_cell_measurement_theta_min      3.1430
_cell_volume                     1044.64(9)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0069803000
_diffrn_orient_matrix_UB_12      0.0506383000
_diffrn_orient_matrix_UB_13      0.0276814000
_diffrn_orient_matrix_UB_21      0.0122811000
_diffrn_orient_matrix_UB_22      -0.0258924000
_diffrn_orient_matrix_UB_23      0.0471869000
_diffrn_orient_matrix_UB_31      0.1087429000
_diffrn_orient_matrix_UB_32      0.0084291000
_diffrn_orient_matrix_UB_33      0.0041144000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9666
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.15
_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  0.85014
_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    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             503
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         3675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0466
_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^)+(0.0590P)^2^+0.8138P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1243
_reflns_number_gt                3027
_reflns_number_total             3675
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra15717f1.cif
_cod_data_source_block           ss-ke-8h
_cod_database_code               7219610