Structure-Activity Relationships of Highly Cytotoxic Copper(II) Complexes with Modified Indolo[3,2-c]quinoline Ligands
Michael F. Primik; Simone Göschl; Michael A. Jakupec; Alexander Roller; Bernhard K. Keppler; Vladimir B. Arion; Inorganic Chemistry 49 (2010) 11084–11095; doi:10.1021/ic101633z

data_4317167
_publ_section_title
;
 Structure-Activity Relationships of Highly Cytotoxic Copper(II) Complexes
 with Modified Indolo[3,2-c]quinoline Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11084
_journal_page_last               11095
_journal_paper_doi               10.1021/ic101633z
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C22 H16 Br Cl2 Cu N5, 2.4(C3 H7 N O)'
_chemical_formula_sum            'C29.2 H32.8 Br Cl2 Cu N7.4 O2.4'
_chemical_formula_weight         740.18
_chemical_name_systematic
; 
N-(8-Bromo-11H-indolo[3,2-c]quinolin-6-ylidene)-N'-(1-pyridin-2-yl-
ethylidene)azine-dichlorido-copper(II) (4b)  
;
_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                 113.292(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.439(2)
_cell_length_b                   14.3150(17)
_cell_length_c                   14.5007(18)
_cell_measurement_reflns_used    2396
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.43
_cell_measurement_theta_min      2.54
_cell_volume                     3324.9(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.2086
_diffrn_reflns_av_sigmaI/netI    0.0938
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            59888
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    2.059
_exptl_absorpt_correction_T_max  0.9898
_exptl_absorpt_correction_T_min  0.4576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            light-green
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.435
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         4339
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.1539
_refine_ls_R_factor_gt           0.0865
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1192P)^2^+12.2932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2150
_refine_ls_wR_factor_ref         0.2404
_reflns_number_gt                2604
_reflns_number_total             4339
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101633z_si_002_2.cif
_cod_data_source_block           mipr101
_cod_original_formula_sum        'C29.20 H32.80 Br Cl2 Cu N7.40 O2.40'
_cod_database_code               4317167