Effect of the chelate ring size on the cleavage activity of DNA by copper(II) complexes containing pyridyl groups
Salah S. Massoud; Richard S. Perkins; Kathleen D. Knierim; Sean P. Comiskey; Kara H. Otero; Corey L. Michel; Wesley M. Juneau; Jorg H. Albering; Franz A. Mautner; Wu Xu; Inorganica Chimica Acta 399 (2013) 177–184; doi:

data_1516897
_publ_section_title
;
 Effect of the chelate ring size on the cleavage activity of DNA by
 copper(II) complexes containing pyridyl groups
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              177
_journal_page_last               184
_journal_volume                  399
_journal_year                    2013
_chemical_formula_moiety         'C19 H20 Cl Cu N4, Cl O4, H2 O'
_chemical_formula_sum            'C19 H22 Cl2 Cu N4 O5'
_chemical_formula_weight         520.85
_chemical_name_common            '[Cu(L)Cl](ClO4)(H2O)'
_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
_cell_angle_alpha                72.5840(10)
_cell_angle_beta                 89.6590(10)
_cell_angle_gamma                85.1820(10)
_cell_formula_units_Z            8
_cell_length_a                   12.4060(3)
_cell_length_b                   15.4849(4)
_cell_length_c                   23.3147(5)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.60
_cell_measurement_theta_min      2.40
_cell_volume                     4257.59(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       \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  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            62221
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    1.317
_exptl_absorpt_correction_T_max  0.8963
_exptl_absorpt_correction_T_min  0.6779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1151
_refine_ls_number_reflns         16771
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0368P)^2^+2.9697P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0874
_reflns_number_gt                13043
_reflns_number_total             16771
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-399-177-184.cif
_cod_data_source_block           JA1632-I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               1516897