Importance of the π-Ligand: Remarkable Effect of the Cyclopentadienyl Ring on the Cytotoxicity of Ruthenium PTA Compounds
Dutta, Barnali; Scolaro, Claudine; Scopelliti, Rosario; Dyson, Paul J.; Severin, Kay; Organometallics 27 (2008) 1355–; doi:10.1021/om800025a

data_4083495
_publ_section_title
;
 Importance of the \p-Ligand: Remarkable Effect of the Cyclopentadienyl
 Ring on the Cytotoxicity of Ruthenium PTA Compounds
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1355
_journal_paper_doi               10.1021/om800025a
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C40 H70 Cl2 O2 Ru2'
_chemical_formula_sum            'C40 H70 Cl2 O2 Ru2'
_chemical_formula_weight         856.00
_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_creation_method           SHELXL-97
_cell_angle_alpha                101.758(17)
_cell_angle_beta                 99.882(18)
_cell_angle_gamma                92.274(13)
_cell_formula_units_Z            2
_cell_length_a                   9.6933(19)
_cell_length_b                   12.9082(19)
_cell_length_c                   17.281(3)
_cell_measurement_reflns_used    41
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.758
_cell_measurement_theta_min      3.406
_cell_volume                     2079.2(7)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega 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  0.0924
_diffrn_reflns_av_sigmaI/netI    0.0718
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25709
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    0.885
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G. M., 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.31
_refine_diff_density_max         2.073
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5868
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.230
_refine_ls_R_factor_all          0.1244
_refine_ls_R_factor_gt           0.0904
_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^)+(0.0257P)^2^+64.4450P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2159
_refine_ls_wR_factor_ref         0.2361
_reflns_number_gt                4415
_reflns_number_total             5868
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800025a-file001.cif
_cod_data_source_block           complex_3b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4083495