New Ru(II) Complexes with Anionic and Neutral N-Donor Ligands as Epoxidation Catalysts: An Evaluation of Geometrical and Electronic Effects
Mohamed Dakkach; M. Isabel López; Isabel Romero; Montserrat Rodríguez; Ahmed Atlamsani; Teodor Parella; Xavier Fontrodona; Antoni Llobet; Inorganic Chemistry 49 (2010) 7072–7079; doi:10.1021/ic100862y

data_4316207
_publ_contact_author_address
;Institute of Chemical Research of Catalonia (ICIQ),
Av. Pa\"isos Catalans 16, E-43007 Tarragona, Spain.
Departament de Qu\'imica i Servei de RMN 
Universitat Aut\`onoma de Barcelona, 
Cerdanyola del Vall\`es, E-08193 Barcelona, Spain.
;
_publ_contact_author_email       allobet@ICIQ.ES
_publ_contact_author_name        'Llobet, A'
_publ_section_title
;
 New Ru(II) Complexes with Anionic and Neutral N-Donor Ligands as
 Epoxidation Catalysts: An Evaluation of Geometrical and Electronic
 Effects
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7072
_journal_page_last               7079
_journal_paper_doi               10.1021/ic100862y
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         '2(C24 H20 Cl N6 Ru), 3(C H2 Cl2), 2(F6 P)'
_chemical_formula_sum            'C51 H46 Cl8 F12 N12 P2 Ru2'
_chemical_formula_weight         1602.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.863(5)
_cell_length_b                   13.625(4)
_cell_length_c                   28.230(8)
_cell_measurement_temperature    100(2)
_cell_volume                     6101(3)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT+'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  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  0.1574
_diffrn_reflns_av_sigmaI/netI    0.1316
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            90090
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.663638
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS v2.1 BRUKER'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3192
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.194
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.123
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.17(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         14889
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1262
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0458P)^2^+1.6374P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1301
_reflns_number_gt                8829
_reflns_number_total             14889
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100862y_si_002_3.cif
_cod_data_source_block           cis-5
_cod_original_cell_volume        6102(3)
_cod_database_code               4316207