1,3-Dioxoindan-2-carboxamides as Bioactive Ligand Scaffolds for the Development of Novel Organometallic Anticancer Drugs
Mokesch, Stephan; Novak, Maria S.; Roller, Alexander; Jakupec, Michael A.; Kandioller, Wolfgang; Keppler, Bernhard K.; Organometallics 34 (2015) 848–; doi:10.1021/om501032s

data_4085547
_publ_section_title
;
 1,3-Dioxoindan-2-carboxamides as Bioactive Ligand Scaffolds for the
 Development of Novel Organometallic Anticancer Drugs
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              848
_journal_paper_doi               10.1021/om501032s
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C23 H26 Cl N O3 Ru'
_chemical_formula_sum            'C23 H26 Cl N O3 Ru'
_chemical_formula_weight         500.97
_chemical_name_systematic
; 
[(Chlorido)(1,3-dioxo-kappaO1-1H-inden-2(3H)-ylidene)(propylamino)-
methanolato-kappaO2)(eta^6^-p-cymene)ruthenium(II)] 
;
_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                 110.27(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.295(2)
_cell_length_b                   12.951(3)
_cell_length_c                   15.540(3)
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.42
_cell_measurement_theta_min      2.48
_cell_volume                     2132.4(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0905
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38713
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.885
_exptl_absorpt_correction_T_max  0.9571
_exptl_absorpt_correction_T_min  0.8937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.424
_refine_diff_density_min         -1.452
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         4369
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0365P)^2^+7.1283P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1031
_reflns_number_gt                3909
_reflns_number_total             4369
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om501032s_si_002.cif
_cod_data_source_block           stmo063b
_cod_depositor_comments
'Adding full bibliography for 4085546--4085547.cif.'
_cod_original_cell_volume        2132.4(7)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4085547