Synthesis, Structure, and DNA Cleavage Properties of Copper(II) Complexes of 1,4,7-Triazacyclononane Ligands Featuring Pairs of Guanidine Pendants
Linda Tjioe; Tanmaya Joshi; Joël Brugger; Bim Graham; Leone Spiccia; Inorganic Chemistry 50 (2011) 621–635; doi:10.1021/ic1018136

data_4324234
_publ_contact_author_address
;Monash University
School of Chemistry
Wellington Rd
Clayton
Victoria, Australia, 3800
;
_publ_contact_author_email       leone.spiccia@monash.edu
_publ_contact_author_fax         +610399054597
_publ_contact_author_name        'Leone Spiccia'
_publ_contact_author_phone       +610399054526
_publ_section_title
;
 Synthesis, Structure, and DNA Cleavage Properties of Copper(II) Complexes
 of 1,4,7-Triazacyclononane Ligands Featuring Pairs of Guanidine Pendants
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              621
_journal_page_last               635
_journal_paper_doi               10.1021/ic1018136
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C14 H33 Cu N9, 2(Cl O4)'
_chemical_formula_sum            'C14 H33 Cl2 Cu N9 O8'
_chemical_formula_weight         589.93
_chemical_name_common
;
(1-Ethyl-4,7-bis(ethylguanidinium)-1,4,7-triazacyclononane)copper(II) 
perchlorate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 92.891(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4966(7)
_cell_length_b                   9.0232(4)
_cell_length_c                   15.8392(6)
_cell_measurement_reflns_used    7270
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.72
_cell_measurement_theta_min      2.58
_cell_volume                     2354.70(17)
_computing_cell_refinement       'Bruker Apex2 v2.0'
_computing_data_collection       'Bruker Apex2 v2.0'
_computing_data_reduction        'Bruker Apex2 v2.0'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker X8 Apex CCD'
_diffrn_measurement_method       'phi and omega 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  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17745
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.215
_exptl_absorpt_correction_T_max  0.9417
_exptl_absorpt_correction_T_min  0.7931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_description       block
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.283
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         5259
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.282
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0715
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0336P)^2^+8.7089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1534
_reflns_number_gt                4470
_reflns_number_total             5259
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1018136_si_002.cif
_cod_data_source_block           C1
_cod_database_code               4324234