[RuCl2(η6-p-cymene)(P*)] and [RuCl2(κ-P*-η6-arene)] Complexes ContainingP-Stereogenic Phosphines. Activity in Transfer Hydrogenation and Interactions with DNA
Aznar, Rosario; Grabulosa, Arnald; Mannu, Alberto; Muller, Guillermo; Sainz, Daniel; Moreno, Virtudes; Font-Bardia, Mercè; Calvet, Teresa; Lorenzo, Julia; Organometallics 32 (2013) 2344–; doi:10.1021/om3012294

data_4080424
_publ_section_title
;
 [RuCl2(\h6-p-cymene)(P*)] and [RuCl2(\k-P*-\h6-arene)] Complexes
 ContainingP-Stereogenic Phosphines. Activity in Transfer Hydrogenation
 and Interactions with DNA
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              2344
_journal_paper_doi               10.1021/om3012294
_journal_volume                  32
_journal_year                    2013
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C27 H43 Cl2 P Ru Si'
_chemical_formula_sum            'C27 H43 Cl2 P Ru Si'
_chemical_formula_weight         598.64
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.191(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.7165(5)
_cell_length_b                   34.852(3)
_cell_length_c                   12.2032(10)
_cell_measurement_reflns_used    1978
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.43
_cell_measurement_theta_min      2.33
_cell_volume                     2856.0(4)
_computing_cell_refinement       'APPEX2 (BRUKER AXS, 2005)'
_computing_data_collection       'APPEX2 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX2 (BRUKER AXS, 2005)'
_computing_molecular_graphics    'ORTEP (Brueggermann and Smith, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 'omega and phi scans'
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       'BRUKER APPEX-II CCD'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1132
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9347
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.095
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         9347
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0444P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1183
_reflns_number_gt                7254
_reflns_number_total             9347
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3012294_si_002.cif
_cod_data_source_block           5ia
_cod_original_cell_volume        2855.9(4)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               4080424