Kinetic and Thermodynamic Analysis of Processes Relevant to Initiation of Olefin Metathesis by Ruthenium Phosphonium Alkylidene Catalysts
Erin M. Leitao; Edwin F. van der Eide; Patricio E. Romero; Warren, E. Piers; Robert McDonald; Journal of the American Chemical Society 132 (2010) 2784–2794; doi:10.1021/ja910112m

data_4101972
_publ_section_title
;
 Kinetic and Thermodynamic Analysis of Processes Relevant to Initiation of
 Olefin Metathesis by Ruthenium Phosphonium Alkylidene Catalysts
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2784
_journal_page_last               2794
_journal_paper_doi               10.1021/ja910112m
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C29 H44 Cl3 N2 P Ru, 1.5(C H2 Cl2)'
_chemical_formula_sum            'C30.5 H47 Cl6 N2 P Ru'
_chemical_formula_weight         786.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 100.824(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.465(5)
_cell_length_b                   15.938(3)
_cell_length_c                   17.596(3)
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.36
_cell_volume                     7290(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF-99 (Beurskens et al., 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w 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  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31436
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.937
_exptl_absorpt_correction_T_max  0.9635
_exptl_absorpt_correction_T_min  0.5633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3240
_exptl_crystal_size_max          0.69
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.927
_refine_diff_density_min         -1.081
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         8302
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0582P)^2^+29.8111P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1215
_reflns_number_gt                7115
_reflns_number_total             8302
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja910112m_si_001.cif
_cod_data_source_block           cal0813
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4101972