Highly Cytotoxic Copper(II) Complexes with Modified Paullone Ligands
Michael F. Primik; Gerhard Mühlgassner; Michael A. Jakupec; Olivier Zava; Paul J. Dyson; Vladimir B. Arion; Bernhard K. Keppler; Inorganic Chemistry 49 (2010) 302–311; doi:10.1021/ic902042a

data_4314477
_publ_section_title
;
 Highly Cytotoxic Copper(II) Complexes with Modified Paullone Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              302
_journal_page_last               311
_journal_paper_doi               10.1021/ic902042a
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C26 H24 Br Cu N5 O3, 3(C H4 O)'
_chemical_formula_sum            'C29 H36 Br Cu N5 O6'
_chemical_formula_weight         694.08
_chemical_name_systematic
; 
N-(9-Bromo-7,12-dihydroindolo-[3,2-d][1]benzazepin-6-yliden)-N'-
(1-pyridin-2-yl-ethyliden)-azin-5-ide-acetato-methanolo-copper(II)
trimethanol solvate 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.719(3)
_cell_angle_beta                 90.188(2)
_cell_angle_gamma                98.000(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2218(3)
_cell_length_b                   12.6553(5)
_cell_length_c                   13.7218(6)
_cell_measurement_reflns_used    3600
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.30
_cell_measurement_theta_min      2.73
_cell_volume                     1508.81(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            81573
_diffrn_reflns_theta_full        30.09
_diffrn_reflns_theta_max         30.09
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    2.098
_exptl_absorpt_correction_T_max  0.8501
_exptl_absorpt_correction_T_min  0.4874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown-red
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             714
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.355
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         8831
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0483P)^2^+2.1704P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.1008
_reflns_number_gt                7072
_reflns_number_total             8831
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902042a_si_002_2.cif
_cod_data_source_block           mipr027
_cod_original_cell_volume        1508.81(10)
_cod_database_code               4314477