A Series of Oxyimine-Based Macrocyclic Dinuclear Zinc(II) Complexes Enhances Phosphate Ester Hydrolysis, DNA Binding, DNA Hydrolysis, and Lactate Dehydrogenase Inhibition and Induces Apoptosis
Sellamuthu Anbu; Subban Kamalraj; Babu Varghese; Johnpaul Muthumary; Muthusamy Kandaswamy; Inorganic Chemistry 51 (2012) 5580–5592; doi:10.1021/ic202451e

data_4329165
_publ_contact_author_address
;Department of Inorganic Chemistry
School of Chemical Sceinces
University of Madras
Guindy Campus
chennai - 600 025
India.
;
_publ_contact_author_email       mkands@yahoo.com
_publ_contact_author_fax         +91(44)22300488
_publ_contact_author_name        'Professor M. Kandaswamy'
_publ_contact_author_phone       +91(44)22300488
_publ_section_title
;
 A Series of Oxyimine-Based Macrocyclic Dinuclear Zinc(II) Complexes
 Enhances Phosphate Ester Hydrolysis, DNA Binding, DNA Hydrolysis, and
 Lactate Dehydrogenase Inhibition and Induces Apoptosis
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5580
_journal_page_last               5592
_journal_paper_doi               10.1021/ic202451e
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C23 H24 Cl N4 O10 Zn2, Cl O4, 3(O)'
_chemical_formula_sum            'C23 H24 Cl2 N4 O17 Zn2'
_chemical_formula_weight         830.14
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.1009(14)
_cell_length_b                   8.0055(4)
_cell_length_c                   16.6468(8)
_cell_measurement_temperature    293(2)
_cell_volume                     3478.4(3)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'bruker axs kappa apex2 CCD Diffractometer'
_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  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0795
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15907
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    1.608
_exptl_absorpt_correction_T_max  0.725
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_description       'block shape'
_exptl_crystal_F_000             1680.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.222
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.28(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         5916
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0739
_refine_ls_shift/su_max          0.099
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1169P)^2^+4.7979P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1909
_refine_ls_wR_factor_ref         0.2143
_reflns_number_gt                4102
_reflns_number_total             5733
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic202451e_si_004.cif
_cod_data_source_block           Complex-3
_cod_database_code               4329165