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_4317169
_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         'C23 H19 Cl2 Cu N5, 0.5(C H4 O)'
_chemical_formula_sum            'C23.5 H21 Cl2 Cu N5 O0.5'
_chemical_formula_weight         515.89
_chemical_name_systematic
; 
N-(7,12-dihydroindolo[3,2-d][1]benzazepin-6-yliden)-N'-(1-pyridin-2-yl-
ethylidene)azine-dichlorido-copper(II) (5b)  
;
_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                 107.041(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6541(4)
_cell_length_b                   13.9929(5)
_cell_length_c                   13.3138(4)
_cell_measurement_reflns_used    9130
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      2.44
_cell_volume                     2253.94(13)
_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  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            126389
_diffrn_reflns_theta_full        30.10
_diffrn_reflns_theta_max         30.10
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    1.230
_exptl_absorpt_correction_T_max  0.9188
_exptl_absorpt_correction_T_min  0.7909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green-brown
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.297
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         6621
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0327
_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^)+(0.0540P)^2^+2.1639P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0990
_reflns_number_gt                5594
_reflns_number_total             6621
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101633z_si_002_4.cif
_cod_data_source_block           mipr069
_cod_original_formula_sum        'C23.50 H21 Cl2 Cu N5 O0.50'
_cod_database_code               4317169