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_4329163
_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         'C22 H24 N4 O6'
_chemical_formula_sum            'C22 H24 N4 O6'
_chemical_formula_weight         440.45
_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
_cell_angle_alpha                99.9960(10)
_cell_angle_beta                 94.2960(10)
_cell_angle_gamma                101.0840(10)
_cell_formula_units_Z            2
_cell_length_a                   8.0437(4)
_cell_length_b                   11.2976(5)
_cell_length_c                   12.0851(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1054.70(8)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23422
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       prism
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         5199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0819P)^2^+0.1846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1391
_reflns_number_gt                4014
_reflns_number_total             5199
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202451e_si_002.cif
_cod_data_source_block           fin
_cod_depositor_comments
;

2021-04-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     'C44 H48 N8 O12'
_cod_original_formula_sum        'C44 H48 N8 O12'
_cod_original_formula_units_Z    1
_cod_original_formula_weight     880.90
_cod_database_code               4329163