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_4083496
_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         'C31 H57 Cl N6 O P2 Ru, 0.5(C7 H8)'
_chemical_formula_sum            'C34.5 H61 Cl N6 O P2 Ru'
_chemical_formula_weight         774.35
_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                94.871(3)
_cell_angle_beta                 90.261(2)
_cell_angle_gamma                99.551(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1217(2)
_cell_length_b                   11.7586(4)
_cell_length_c                   15.8825(5)
_cell_measurement_reflns_used    13975
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      27.3536
_cell_measurement_theta_min      2.7203
_cell_volume                     1857.02(9)
_computing_cell_refinement
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.4 (release 27-04-2007 CrysAlis171 .NET) 
(compiled Apr 27 2007,17:53:11) 
;
_computing_data_collection
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.4 (release 27-04-2007 CrysAlis171 .NET) 
(compiled Apr 27 2007,17:53:11) 
;
_computing_data_reduction
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.4 (release 27-04-2007 CrysAlis171 .NET) 
(compiled Apr 27 2007,17:53:11) 
;
_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      140(2)
_diffrn_detector_area_resol_mean 8.2812
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction, KM4/Sapphire 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  0.0119
_diffrn_reflns_av_sigmaI/netI    0.0122
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15365
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.4 (release 27-04-2007 CrysAlis171 .NET) 
(compiled Apr 27 2007,17:53:11) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             818
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         6520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0187
_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^)+(0.0234P)^2^+1.2315P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0466
_refine_ls_wR_factor_ref         0.0488
_reflns_number_gt                6002
_reflns_number_total             6520
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800025a-file001.cif
_cod_data_source_block           complex_4a
_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_original_formula_sum        'C34.50 H61 Cl N6 O P2 Ru'
_cod_database_code               4083496