Synthesis, characterization, cellular uptake and interaction with native DNA of a bis(pyridyl)-1,2,4-oxadiazole copper(II) complex.
Terenzi, Alessio; Barone, Giampaolo; Piccionello, Antonio Palumbo; Giorgi, Gianluca; Guarcello, Annalisa; Portanova, Patrizia; Calvaruso, Giuseppe; Buscemi, Silvestre; Vivona, Nicolò; Pace, Andrea; Dalton transactions (Cambridge, England : 2003) 39 (2010) 9140–9145; doi:10.1039/c0dt00266f

data_7026204
_publ_section_title
;
 Synthesis, characterization, cellular uptake and interaction with native
 DNA of a bis(pyridyl)-1,2,4-oxadiazole copper(II) complex.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9140
_journal_page_last               9145
_journal_paper_doi               10.1039/c0dt00266f
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C24 H20 Cu N8 O4, 2(Cl O4)'
_chemical_formula_sum            'C24 H20 Cl2 Cu N8 O12'
_chemical_formula_weight         746.90
_chemical_name_common
;diacqua-bis(3,5-bis(2-pyridyl)-1,2,4-oxadiazole))Copper(ii)
diperchlorate
;
_chemical_name_systematic
;
diacqua-bis(3,5-bis(2-pyridyl)-1,2,4-oxadiazole))Copper(II)
diperchlorate
;
_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                107.0719(10)
_cell_angle_beta                 105.5522(11)
_cell_angle_gamma                91.3488(13)
_cell_formula_units_Z            8
_cell_length_a                   17.0205(4)
_cell_length_b                   17.5949(4)
_cell_length_c                   21.8218(5)
_cell_measurement_reflns_used    7809
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     5981.2(2)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type
'Bruker-Nonius 95mm CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_sigmaI/netI    0.0928
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            95187
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.986
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3032
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.415
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1715
_refine_ls_number_reflns         27223
_refine_ls_number_restraints     118
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.1614
_refine_ls_R_factor_gt           0.1066
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+66.8748P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1902
_refine_ls_wR_factor_ref         0.2155
_reflns_number_gt                18179
_reflns_number_total             27223
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c0dt00266f.txt
_cod_data_source_block           2008acc1080-ter
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7026204