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_4312646
_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 H13 Cl2 Cu N5'
_chemical_formula_sum            'C10 H13 Cl2 Cu N5'
_chemical_formula_weight         337.69
_chemical_name_systematic
; 
 ? 
;
_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                99.17(3)
_cell_angle_beta                 95.57(3)
_cell_angle_gamma                93.19(3)
_cell_formula_units_Z            4
_cell_length_a                   8.169(2)
_cell_length_b                   11.857(2)
_cell_length_c                   14.069(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.33
_cell_measurement_theta_min      9.83
_cell_volume                     1335.4(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0109
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5115
_diffrn_reflns_theta_full        25.28
_diffrn_reflns_theta_max         25.28
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.024
_exptl_absorpt_correction_T_max  0.98597
_exptl_absorpt_correction_T_min  0.69064
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.0298(9)
_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   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4860
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0406P)^2^+0.4449P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0760
_reflns_number_gt                3928
_reflns_number_total             4860
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic026277csi20021217_022733_2.cif
_cod_data_source_block           Complex1-C~10~H~13~Cl~2~CuN~5~
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0406P)^2^+0.4449P] 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^)+(0.0406P)^2^+0.4449P] 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               4312646