The First Metal-Based Paullone Derivative with High Antiproliferative Activity in Vitro
Dobrov, Anatoly; Arion, Vladimir B.; Kandler, Norbert; Ginzinger, Werner; Jakupec, Michael A.; Rufińska, Anna; Graf von Keyserlingk, Nikolai; Galanski, Markus; Kowol, Christian; Keppler, Bernhard K.; Inorganic Chemistry 45 (2006) 1945–1950; doi:10.1021/ic0511120

data_4331568
_publ_section_title
;
 The First Metal-Based Paullone Derivative with High Antiproliferative
 Activity in Vitro
;
_journal_issue                   5
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1945
_journal_page_last               1950
_journal_paper_doi               10.1021/ic0511120
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C49 H44 Br2 Cl Ga N8 O5'
_chemical_formula_weight         1089.91
_chemical_name_systematic
; 
 ? 
;
_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                 102.14(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.961(3)
_cell_length_b                   18.656(4)
_cell_length_c                   15.773(3)
_cell_measurement_temperature    120(2)
_cell_volume                     4591.7(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19910
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    2.456
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.954
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         10111
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0350P)^2^+8.5426P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0977
_reflns_number_gt                8411
_reflns_number_total             10111
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0511120sup1.cif
_cod_data_source_block           noka344
_cod_original_cell_volume        4591.7(16)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4331568