Phosphate Diester Hydrolysis and DNA Damage Promoted by New cis-Aqua/Hydroxy Copper(II) Complexes Containing Tridentate Imidazole-rich Ligands
Marciela Scarpellini; Ademir Neves; Rosmari Hörner; Adailton J. Bortoluzzi; Bruno Szpoganics; César Zucco; René A. Nome Silva; Valderes Drago; Antônio S. Mangrich; Wilson A. Ortiz; Wagner A. C. Passos; Maurício C. B. de Oliveira; Hernán Terenzi; Inorganic Chemistry 42 (2003) 8353–8365; doi:10.1021/ic026277c

data_4312645
_publ_contact_author_address
;
    Depto. Qu\'imica - UFSC
    88040 - 900 Florian\'opolis, SC
    Brazil
;
_publ_contact_author_email       ademir@qmc.ufsc.br
_publ_contact_author_fax         55(48)3316888
_publ_contact_author_name        'Ademir Neves'
_publ_contact_author_phone       55(48)3316826
_publ_section_title
;
 Phosphate Diester Hydrolysis and DNA Damage Promoted by New
 cis-Aqua/Hydroxy Copper(II) Complexes Containing Tridentate
 Imidazole-rich Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8353
_journal_page_last               8365
_journal_paper_doi               10.1021/ic026277c
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety
;
C10 H15 Cl Cu N5, Cl, H2 O
;
_chemical_formula_sum            'C10 H17 Cl2 Cu N5 O'
_chemical_formula_weight         357.73
_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
_cell_angle_alpha                73.75(3)
_cell_angle_beta                 84.78(3)
_cell_angle_gamma                72.69(3)
_cell_formula_units_Z            2
_cell_length_a                   6.8280(10)
_cell_length_b                   8.559(2)
_cell_length_c                   13.548(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.54
_cell_measurement_theta_min      10.10
_cell_volume                     725.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_method       \w--2\q
_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  0.0081
_diffrn_reflns_av_sigmaI/netI    0.0150
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2867
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_time  '120 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.872
_exptl_absorpt_correction_T_max  0.95658
_exptl_absorpt_correction_T_min  0.88196
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular shaped'
_exptl_crystal_F_000             366
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.046(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0372P)^2^+0.3131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0704
_reflns_number_gt                2432
_reflns_number_total             2673
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic026277csi20021217_022733_1.cif
_cod_data_source_block           Complex2-'C~10~H~17~Cl~2~CuN~5~O'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0372P)^2^+0.3131P] 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^)+(0.0372P)^2^+0.3131P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4312645