Synthesis, Structure, and DNA Cleavage Activity of New Trinuclear Zn3 and Zn2Cu Complexes of a Chiral Macrocycle: Structural Correlation with the Active Center of P1 Nuclease
Srinivas R. Korupoju; Nagarathinam Mangayarkarasi; Panthapally S. Zacharias; Jun Mizuthani; Hiroshi Nishihara; Inorganic Chemistry 41 (2002) 4099–4101; doi:10.1021/ic0201102

data_4318316
_publ_section_title
;
 Synthesis, Structure, and DNA Cleavage Activity of New Trinuclear Zn3 and
 Zn2Cu Complexes of a Chiral Macrocycle: Structural Correlation with the
 Active Center of P1 Nuclease
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4099
_journal_page_last               4101
_journal_paper_doi               10.1021/ic0201102
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         'C50 H65 Cl11 Cu N6 O14 Zn2 '
_chemical_formula_sum            'C50 H65 Cl11 Cu N6 O14 Zn2'
_chemical_formula_weight         1558.38
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9294(2)
_cell_length_b                   17.1354(6)
_cell_length_c                   37.6763(11)
_cell_measurement_reflns_used    13788
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      13.7
_cell_measurement_theta_min      1.6
_cell_volume                     6410.4(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    ORTEP
_computing_publication_material  'CrystalStructure Ver. 2.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.32
_diffrn_measured_fraction_theta_full 0.9265
_diffrn_measured_fraction_theta_max 0.9265
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            39986
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.594
_exptl_absorpt_correction_T_max  1.005
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.33
_refine_diff_density_min         -3.05
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.854
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     757
_refine_ls_number_reflns         7531
_refine_ls_R_factor_gt           0.0860
_refine_ls_shift/su_max          0.0050
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/\s^2^(Fo^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.2060
_reflns_number_gt                5319
_reflns_number_total             6914
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic0201102_3.cif
_cod_data_source_block           '__1'
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C50 H65 Cl11 Cu N6 O14 Zn2 '
_cod_database_code               4318316