The First Ruthenium-Based Paullones: Syntheses, X-ray Diffraction Structures, and Spectroscopic and Antiproliferative Properties in Vitro
Wolfgang F. Schmid; Stefanie Zorbas-Seifried; Roland O. John; Vladimir B. Arion; Michael A. Jakupec; Alexander Roller; Markus Galanski; Ion Chiorescu; Haralabos Zorbas; Bernhard K. Keppler; Inorganic Chemistry 46 (2007) 3645–3656; doi:10.1021/ic070098j

data_4308108
_publ_section_title
;
The First Ruthenium-Based Paullones: Syntheses, X-ray Diffraction
Structures, and Spectroscopic and Antiproliferative Properties in Vitro
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3645
_journal_page_last               3656
_journal_paper_doi               10.1021/ic070098j
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C22 H17 Br N4'
_chemical_formula_weight         417.31
_chemical_name_systematic
; 
9-Bromo-6-(alpha-picolylamino)-7,12-dihydroindolo[3,2-d][1]benzazepine
;
_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                 94.466(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0629(5)
_cell_length_b                   19.5840(9)
_cell_length_c                   8.6930(5)
_cell_measurement_temperature    100(2)
_cell_volume                     1877.67(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_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  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            50690
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.17
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    2.203
_exptl_absorpt_correction_T_max  0.8792
_exptl_absorpt_correction_T_min  0.6428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         5562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0364P)^2^+0.9567P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                4112
_reflns_number_total             5562
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070098jsi20070119_060125.cif
_cod_data_source_block           WOSC275
_cod_database_code               4308108