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_4308107
_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            'C51.6 H55.2 Br2 Cl2 N8 O4 Ru S'
_chemical_formula_weight         1215.29
_chemical_name_systematic
; 
(OC-6-43)-Bis(9-bromo-6-(E)-[(alpha-picolyl-kappaN)imino-kappaN]-
7,12-dihydroindolo[3,2-d][1]benzazepine)chloro(dimethyl sulfoxide)
ruthenium(II) chloride 2.8ethanol 0.2water
;
_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                106.807(2)
_cell_angle_beta                 92.525(2)
_cell_angle_gamma                108.003(2)
_cell_formula_units_Z            2
_cell_length_a                   12.4094(3)
_cell_length_b                   12.8933(3)
_cell_length_c                   18.5633(5)
_cell_measurement_temperature    100(2)
_cell_volume                     2674.83(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 0.998
_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  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41729
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    1.977
_exptl_absorpt_correction_T_max  0.8906
_exptl_absorpt_correction_T_min  0.5885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1234
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.310
_refine_diff_density_min         -2.372
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         10496
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0776P)^2^+4.1046P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1389
_reflns_number_gt                8281
_reflns_number_total             10496
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070098jsi20070119_060104.cif
_cod_data_source_block           WOSC269
_cod_original_cell_volume        2674.82(12)
_cod_original_formula_sum        'C51.60 H55.20 Br2 Cl2 N8 O4 Ru S'
_cod_database_code               4308107