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_4316149
_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         'C24 H20 Cl N6 Ru, F6 P'
_chemical_formula_sum            'C24 H20 Cl F6 N6 P Ru'
_chemical_formula_weight         673.95
_chemical_name_systematic
; 
 ? 
;
_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                73.52(2)
_cell_angle_beta                 67.41(2)
_cell_angle_gamma                83.96(3)
_cell_formula_units_Z            2
_cell_length_a                   10.419(16)
_cell_length_b                   12.120(19)
_cell_length_c                   13.14(2)
_cell_measurement_temperature    300(2)
_cell_volume                     1469(4)
_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      300(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_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  0.1046
_diffrn_reflns_av_sigmaI/netI    0.1164
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21776
_diffrn_reflns_theta_full        29.30
_diffrn_reflns_theta_max         29.30
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
 Spurious electron density peaks non attribuitable to any solvent molecule 
 were removed using the SQUEEZE option in PLATON.

;
_refine_diff_density_max         0.681
_refine_diff_density_min         -1.190
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.871
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         7705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.871
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0559
_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^)+(0.0782P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1544
_reflns_number_gt                3994
_reflns_number_total             7705
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100862y_si_002_2.cif
_cod_data_source_block           trans-4
_cod_original_formula_sum        'C24 H20 Cl F6 N6 P Ru '
_cod_database_code               4316149