Cytotoxicities of Polysubstituted Chlorodicarbonyl(cyclopentadienyl) and (Indenyl)ruthenium Complexes
Mavrynsky, Denys; Rahkila, Jani; Bandarra, Daniel; Martins, Soraia; Meireles, Margarida; Calhorda, Maria José; Kovács, Ida J.; Zupkó, István; Hänninen, Mikko M.; Leino, Reko; Organometallics 32 (2013) 3012–; doi:10.1021/om400234p

data_4080837
_publ_section_title
;
 Cytotoxicities of Polysubstituted Chlorodicarbonyl(cyclopentadienyl) and
 (Indenyl)ruthenium Complexes
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              3012
_journal_paper_doi               10.1021/om400234p
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C38 H23 Cl O4 Ru'
_chemical_formula_sum            'C38 H23 Cl O4 Ru'
_chemical_formula_weight         680.08
_chemical_name_systematic
;
 ?
;
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2013-01-08T12:58:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                82.295(3)
_cell_angle_beta                 89.823(3)
_cell_angle_gamma                64.399(4)
_cell_formula_units_Z            2
_cell_length_a                   10.7324(5)
_cell_length_b                   11.2960(6)
_cell_length_c                   13.2587(4)
_cell_measurement_reflns_used    7088
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.821
_cell_measurement_theta_min      3.3673
_cell_volume                     1433.79(12)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al, 1998)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3953
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.057242
_diffrn_orient_matrix_UB_12      0.1018409
_diffrn_orient_matrix_UB_13      0.0103618
_diffrn_orient_matrix_UB_21      0.1017464
_diffrn_orient_matrix_UB_22      -0.05505
_diffrn_orient_matrix_UB_23      -0.0828062
_diffrn_orient_matrix_UB_31      -0.1086361
_diffrn_orient_matrix_UB_32      0.0998741
_diffrn_orient_matrix_UB_33      -0.0826768
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9665
_diffrn_reflns_theta_full        69.98
_diffrn_reflns_theta_max         69.98
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    5.634
_exptl_absorpt_correction_T_max  0.611
_exptl_absorpt_correction_T_min  0.394
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.2481
_exptl_crystal_size_mid          0.2091
_exptl_crystal_size_min          0.1426
_refine_diff_density_max         0.458
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         5395
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0381P)^2^+0.8059P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0643
_reflns_number_gt                5247
_reflns_number_total             5395
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om400234p_si_002.cif
_cod_data_source_block           complex_5a
_cod_original_cell_volume        1433.79(11)
_cod_database_code               4080837