Copper(II) Complexes of Phenanthroline and Histidine Containing Ligands: Synthesis, Characterization and Evaluation of their DNA Cleavage and Cytotoxic Activity.
Leite, Sílvia M G; Lima, Luís M P; Gama, Sofia; Mendes, Filipa; Orio, Maylis; Bento, Isabel; Paulo, António; Delgado, Rita; Iranzo, Olga; Inorganic chemistry 55 (2016) 11801–11814; doi:10.1021/acs.inorgchem.6b01884

data_4349065
_publ_section_title
;
 Copper(II) Complexes of Phenanthroline and Histidine Containing Ligands:
 Synthesis, Characterization and Evaluation of their DNA Cleavage and
 Cytotoxic Activity.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11801
_journal_page_last               11814
_journal_paper_doi               10.1021/acs.inorgchem.6b01884
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C19 H17 Cl Cu N6 O3'
_chemical_formula_weight         476.38
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5587(5)
_cell_length_b                   10.9470(7)
_cell_length_c                   23.1518(14)
_cell_measurement_reflns_used    4137
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      1.76
_cell_volume                     1915.7(2)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker AXS-KAPPA APEX II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.1029
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            8742
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.300
_diffrn_reflns_theta_min         3.219
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.316
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             972
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details
;
 Flack x determined using 1055 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.026(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.804
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         4367
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.804
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0574P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0998
_reflns_Friedel_coverage         0.660
_reflns_Friedel_fraction_full    0.939
_reflns_Friedel_fraction_max     0.853
_reflns_number_gt                3341
_reflns_number_total             4367
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01884_si_001.cif
_cod_data_source_block           shelx
_cod_database_code               4349065
_shelx_shelxl_version_number     2016/4
_shelx_res_checksum              91833
_shelx_hkl_checksum              83903