A Unique Discrete Tetranuclear Cu'-Cu(N-N)2Cu-Cu' Copper(II) Complex, Built from a μ3-1,2,4-Triazolato-μ-carboxylato Ligand, as an Effective DNA Cleavage Agent
Javier Hernández-Gil; Sacramento Ferrer; Alfonso Castiñeiras; Francesc Lloret; Inorganic Chemistry 51 (2012) 9809–9819; doi:10.1021/ic301168k

data_4330366
_publ_section_title
;
 A Unique Discrete Tetranuclear Cu'-Cu(N-N)2Cu-Cu' Copper(II) Complex,
 Built from a \m3-1,2,4-Triazolato-\m-carboxylato Ligand, as an Effective
 DNA Cleavage Agent
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9809
_journal_page_last               9819
_journal_paper_doi               10.1021/ic301168k
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C22 H56 Cl2 Cu4 N20 O12, 2(Cl O4), 2(H2 O)'
_chemical_formula_sum            'C22 H60 Cl4 Cu4 N20 O22'
_chemical_formula_weight         1352.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 121.9540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   24.1332(6)
_cell_length_b                   8.4915(2)
_cell_length_c                   14.2128(3)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.205
_cell_measurement_theta_min      2.595
_cell_volume                     2471.25(10)
_computing_cell_refinement       'APEX2 Software (Bruker, 2005)'
_computing_data_collection       'APEX2 Software (Bruker, 2005)'
_computing_data_reduction        'APEX2 Software (Bruker, 2005)'
_computing_molecular_graphics    'PLATON (Spek, 2004)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 KappaAPEXII'
_diffrn_measurement_method       'omega and phi scans'
_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  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32848
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    2.009
_exptl_absorpt_correction_T_max  0.9802
_exptl_absorpt_correction_T_min  0.5839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_description       plate
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.091
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2922
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0357P)^2^+16.5482P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                2498
_reflns_number_total             2922
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301168k_si_001.cif
_cod_data_source_block           08sfac02
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4330366