Influence of Oxygenation on the Reactivity of Ruthenium-Thiolato Bonds in Arene Anticancer Complexes: Insights from XAS and DFT
Thamayanthy Sriskandakumar; Holm Petzold; Pieter C. A. Bruijnincx; Abraha Habtemariam; Peter J. Sadler; Pierre Kennepohl; Journal of the American Chemical Society 131 (2009) 13355–13361; doi:10.1021/ja903405z

data_4105021
_publ_contact_author_address
; 
The University of British Columbia, Department of Chemistry, 
Vancouver BC V6T 1Z1, Canada
;
_publ_contact_author_email       pierre@chem.ubc.ca
_publ_contact_author_name
'Pierre Kennepohl (for X-Ray problems Holm Petzold)'
_publ_section_title
;
 Influence of Oxygenation on the Reactivity of Ruthenium-Thiolato Bonds in
 Arene Anticancer Complexes: Insights from XAS and DFT
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13355
_journal_page_last               13361
_journal_paper_doi               10.1021/ja903405z
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C20 H31 F6 N2 O2 P1 Ru1 S1'
_chemical_formula_sum            'C20 H31 F6 N2 O2 P Ru S'
_chemical_formula_weight         609.58
_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
_audit_creation_date             09-03-18
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                90
_cell_angle_beta                 98.067(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6381(3)
_cell_length_b                   15.3135(5)
_cell_length_c                   18.1475(6)
_cell_measurement_reflns_used    8168
_cell_measurement_temperature    293
_cell_measurement_theta_max      62
_cell_measurement_theta_min      4
_cell_volume                     2376.79(14)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device       Unknown
_diffrn_measurement_device_type  Serial
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29260
_diffrn_reflns_theta_full        28.379
_diffrn_reflns_theta_max         30.515
_diffrn_reflns_theta_min         1.747
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.883
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.34
_refine_diff_density_max         1.43
_refine_diff_density_min         -0.67
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.9501
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         6739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.001189
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.02P)^2^ + 3.53P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0976
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0976
_reflns_limit_h_max              11
_reflns_limit_h_min              -12
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                5355
_reflns_number_total             6758
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.57
_oxford_diffrn_Wilson_scale      91.30
_oxford_refine_ls_r_factor_ref   0.0495
_oxford_refine_ls_scale          0.11422(3)
_oxford_reflns_number_all        6739
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'ps7013 in P2(1)/c'
_cod_data_source_file            ja903405z_si_002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C20 H31 F6 N2 O2 P1 Ru1 S1'
_cod_database_code               4105021