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_4080838
_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         'C37 H35 Cl O2 Ru'
_chemical_formula_sum            'C37 H35 Cl O2 Ru'
_chemical_formula_weight         648.17
_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             2013-01-08T14:44:23-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                94.613(3)
_cell_angle_beta                 105.666(4)
_cell_angle_gamma                108.025(3)
_cell_formula_units_Z            2
_cell_length_a                   11.1495(4)
_cell_length_b                   11.7004(5)
_cell_length_c                   13.1208(6)
_cell_measurement_reflns_used    7708
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.9241
_cell_measurement_theta_min      3.5531
_cell_volume                     1541.85(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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0082412
_diffrn_orient_matrix_UB_12      0.1309452
_diffrn_orient_matrix_UB_13      -0.0158338
_diffrn_orient_matrix_UB_21      -0.0609457
_diffrn_orient_matrix_UB_22      -0.0446019
_diffrn_orient_matrix_UB_23      -0.1225019
_diffrn_orient_matrix_UB_31      -0.1399797
_diffrn_orient_matrix_UB_32      -0.0259118
_diffrn_orient_matrix_UB_33      0.0102803
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10325
_diffrn_reflns_theta_full        69.99
_diffrn_reflns_theta_max         69.99
_diffrn_reflns_theta_min         3.56
_exptl_absorpt_coefficient_mu    5.149
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.43681
_exptl_absorpt_correction_type   multi-scan
_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)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         5806
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0519P)^2^+0.5422P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0821
_reflns_number_gt                5612
_reflns_number_total             5806
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om400234p_si_002.cif
_cod_data_source_block           complex_6a
_cod_original_cell_volume        1541.85(11)
_cod_database_code               4080838