Efficient Plasmid DNA Cleavage by Copper(II) Complexes of 1,4,7-Triazacyclononane Ligands Featuring Xylyl-Linked Guanidinium Groups
Linda Tjioe; Anja Meininger; Tanmaya Joshi; Leone Spiccia; Bim Graham; Inorganic Chemistry 50 (2011) 4327–4339; doi:10.1021/ic102301n

data_4325035
_publ_contact_author_address
;Medicinal Chemistry and Drug Action
 Monash Institute of Pharmaceutical Sciences
Monash University
Parkville
Victoria, Australia, 3052
;
_publ_contact_author_email       bim.graham@monash.edu
_publ_contact_author_fax         +610399039582
_publ_contact_author_name        'Bim Graham'
_publ_contact_author_phone       +610399039706
_publ_section_title
;
 Efficient Plasmid DNA Cleavage by Copper(II) Complexes of
 1,4,7-Triazacyclononane Ligands Featuring Xylyl-Linked Guanidinium Groups
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4327
_journal_page_last               4339
_journal_paper_doi               10.1021/ic102301n
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C15 H27 Cl2 Cu N6, C3 H7 N O, Cl'
_chemical_formula_sum            'C18 H34 Cl3 Cu N7 O'
_chemical_formula_weight         534.41
_chemical_name_common
;
(1-[4-(1,4,7-triazacyclonon-1-yl)-ortho-xylyl]guanidine)copper(II) perchlorate
;
_chemical_name_systematic
; 
 ? 
;
_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                 107.3150(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.9182(5)
_cell_length_b                   9.5518(3)
_cell_length_c                   14.7300(4)
_cell_measurement_temperature    123(2)
_cell_volume                     2406.81(12)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17289
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    1.265
_exptl_absorpt_correction_T_max  0.9394
_exptl_absorpt_correction_T_min  0.7860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       block
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         5519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0073P)^2^+2.5842P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0878
_reflns_number_gt                4525
_reflns_number_total             5519
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102301n_si_002_2.cif
_cod_data_source_block           cutoxyg
_cod_database_code               4325035