New ternary Bipyridine-Terpyridine Copper(II) complexes as self-activating chemical nucleases
Gama, Sofia; Rodrigues, Inês; Marques, Fernanda; Palma, Elisa; Correia, Isabel; Carvalho, M. Fernanda N.N.; Pessoa, João Costa; Cruz, Andreia; Mendo, Sónia; Santos, Isabel Cordeiro; Mendes, Filipa; Santos, Isabel; Paulo, Antonio; RSC Adv.  (2014) –; doi:10.1039/C4RA12085J

data_7218694
_publ_section_title
;
 New ternary Bipyridine-Terpyridine Copper(II) complexes as
 self-activating chemical nucleases
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA12085J
_journal_year                    2014
_chemical_formula_moiety         'C39 H45 Cu N7 O2, 4(F6 P), C2 H3 N'
_chemical_formula_sum            'C41 H48 Cu F24 N8 O2 P4'
_chemical_formula_weight         1328.29
_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                78.996(2)
_cell_angle_beta                 85.893(2)
_cell_angle_gamma                89.038(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2891(7)
_cell_length_b                   17.7944(8)
_cell_length_c                   19.6703(10)
_cell_measurement_reflns_used    3670
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.82
_cell_measurement_theta_min      2.33
_cell_volume                     2840.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0874
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17125
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_T_max  0.9757
_exptl_absorpt_correction_T_min  0.7080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Sheldrick, 2004'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1342
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.290
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         9746
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1326
_refine_ls_R_factor_gt           0.0827
_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^)+(0.1528P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2160
_refine_ls_wR_factor_ref         0.2456
_reflns_number_gt                5887
_reflns_number_total             9746
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4ra12085j1.cif
_cod_data_source_block           ir431sq
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7218694