Neutral and Ionic Cycloruthenated 2-Phenylindoles as Cytotoxic Agents
Belsa, Lluís; López, Concepción; González, Asensio; Font-Bard\?ía, Mercè; Calvet, Teresa; Calvis, Carmen; Messeguer, Ramon; Organometallics 32 (2013) 7264–; doi:10.1021/om400941b

data_4082151
_publ_section_title
;
 Neutral and Ionic Cycloruthenated 2-Phenylindoles as Cytotoxic Agents
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              7264
_journal_paper_doi               10.1021/om400941b
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         '2(C25 H24 Cl2 N2 O Ru), C H2 Cl2'
_chemical_formula_sum            'C51 H50 Cl6 N4 O2 Ru2'
_chemical_formula_weight         1165.79
_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                 98.07(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.07(5)
_cell_length_b                   30.339(17)
_cell_length_c                   7.947(6)
_cell_measurement_reflns_used    225
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      3
_cell_volume                     2643(12)
_computing_cell_refinement       'AUTOMAR (Claudio Klein, 2007)'
_computing_data_collection       'MARXDS (Claudio Klein, 2005)'
_computing_data_reduction        'MARSCALE (Claudio Klein, 2007)'
_computing_molecular_graphics    'ORTEP (Brueggermann and Smith, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.785
_diffrn_measured_fraction_theta_max 0.680
_diffrn_measurement_device_type  'MAR345 with image plate detector'
_diffrn_measurement_method       'phi scan'
_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  0.0712
_diffrn_reflns_av_sigmaI/netI    0.1365
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            19063
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.34
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.916
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.821
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         6407
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      0.832
_refine_ls_R_factor_all          0.1444
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0296P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                2883
_reflns_number_total             6407
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400941b_si_002.cif
_cod_data_source_block           chpm40b
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4082151