The Activation Mechanism of Ru-Indenylidene Complexes in Olefin Metathesis
César A. Urbina-Blanco; Albert Poater; Tomas Lebl; Simone Manzini; Alexandra M. Z. Slawin; Luigi Cavallo; Steven P. Nolan; Journal of the American Chemical Society 135 (2013) 7073–7079; doi:10.1021/ja402700p

data_4119735
_publ_section_title
;
 The Activation Mechanism of Ru-Indenylidene Complexes in Olefin
 Metathesis
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7073
_journal_page_last               7079
_journal_paper_doi               10.1021/ja402700p
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C54 H55 Cl2 N2 O P Ru,C H4 O'
_chemical_formula_sum            'C55 H55 Cl2 N2 O P Ru'
_chemical_formula_weight         962.95
_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                107.109(4)
_cell_angle_beta                 103.411(18)
_cell_angle_gamma                99.699(18)
_cell_formula_units_Z            2
_cell_length_a                   11.734(12)
_cell_length_b                   15.573(16)
_cell_length_c                   17.953(18)
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.2
_cell_volume                     2949(5)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1543
_diffrn_reflns_av_sigmaI/netI    0.1260
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29585
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.60
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.417
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Red
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.547
_refine_diff_density_min         -1.608
_refine_diff_density_rms         0.201
_refine_ls_extinction_coef       0.035(3)
_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   1.434
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         10845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.434
_refine_ls_R_factor_all          0.1382
_refine_ls_R_factor_gt           0.1303
_refine_ls_shift/su_max          0.174
_refine_ls_shift/su_mean         0.021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3615
_refine_ls_wR_factor_ref         0.3755
_reflns_number_gt                9336
_reflns_number_total             10845
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja402700p_si_003.cif
_cod_data_source_block           M20
_cod_database_code               4119735