[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_4080425
_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         'C18 H31 Cl2 P Ru'
_chemical_formula_sum            'C18 H31 Cl2 P Ru'
_chemical_formula_weight         450.37
_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                 90.32(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.897(3)
_cell_length_b                   17.008(4)
_cell_length_c                   13.237(3)
_cell_measurement_reflns_used    1050
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      3
_cell_volume                     2003.0(9)
_computing_cell_refinement       AUTOMAR
_computing_data_collection       MARXDS
_computing_data_reduction        MARSCALE
_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      293(2)
_diffrn_measured_fraction_theta_full 0.837
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measurement_device_type  'MAR345 with image plate detector'
_diffrn_measurement_method       \f-scan
_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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16273
_diffrn_reflns_theta_full        30.64
_diffrn_reflns_theta_max         30.64
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    1.125
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.192
_refine_diff_density_min         -1.524
_refine_diff_density_rms         0.268
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(4)
_refine_ls_extinction_coef       0.0265(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         9755
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0869P)^2^+3.1829P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1433
_reflns_number_gt                9430
_reflns_number_total             9755
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3012294_si_002.cif
_cod_data_source_block           7c
_cod_original_sg_symbol_H-M      P21
_cod_database_code               4080425