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_4318315
_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_sum            'C52 H80 Cl F6 N6 O15 P Zn3'
_chemical_formula_weight         1405.74
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           1
_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                106.694(4)
_cell_angle_beta                 100.095(3)
_cell_angle_gamma                91.505(3)
_cell_formula_units_Z            1
_cell_length_a                   10.4128(15)
_cell_length_b                   11.6445(16)
_cell_length_c                   13.9051(18)
_cell_measurement_temperature    293(2)
_cell_volume                     1584.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.921
_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  0.1207
_diffrn_reflns_av_sigmaI/netI    0.4150
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7703
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    1.277
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             730
_refine_diff_density_max         0.936
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.167
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.51(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         6225
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.907
_refine_ls_R_factor_all          0.3195
_refine_ls_R_factor_gt           0.1397
_refine_ls_shift/su_max          2.502
_refine_ls_shift/su_mean         0.076
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1627P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2822
_refine_ls_wR_factor_ref         0.3578
_reflns_number_gt                1985
_reflns_number_total             6225
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0201102_2.cif
_cod_data_source_block           m2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1627P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1627P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

2020-09-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         702.87
_cod_original_formula_units_Z            2
_cod_original_formula_sum        'C26 H40 Cl0.50 F3 N3 O7.50 P0.50 Zn1.50'
_cod_database_code               4318315