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_7218693
_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         'C37 H40 Cu N7 O4, 2(F6 P)'
_chemical_formula_sum            'C37 H40 Cu F12 N7 O4 P2'
_chemical_formula_weight         1000.24
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.070(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.9700(7)
_cell_length_b                   8.7014(4)
_cell_length_c                   28.5460(10)
_cell_measurement_reflns_used    4034
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.02
_cell_measurement_theta_min      2.33
_cell_volume                     5207.8(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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0731
_diffrn_reflns_av_sigmaI/netI    0.1086
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            32880
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_T_max  0.9458
_exptl_absorpt_correction_T_min  0.8673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Sheldrick, 2004'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.074
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         9061
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.1531
_refine_ls_R_factor_gt           0.0996
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1715P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2543
_refine_ls_wR_factor_ref         0.2793
_reflns_number_gt                4619
_reflns_number_total             9061
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4ra12085j1.cif
_cod_data_source_block           ir64sq
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7218693