Cyclic Ruthenium-Alkylidene Catalysts for Ring-Expansion Metathesis Polymerization
Andrew J. Boydston; Yan Xia; Julia A. Kornfield; Irina A. Gorodetskaya; Robert H. Grubbs; Journal of the American Chemical Society 130 (2008) 12775–12782; doi:10.1021/ja8037849

data_4108363
_publ_section_title
;
 Cyclic Ruthenium-Alkylidene Catalysts for Ring-Expansion Metathesis
 Polymerization
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12775
_journal_page_last               12782
_journal_paper_doi               10.1021/ja8037849
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C39 H60 Cl2 N2 P Ru'
_chemical_formula_weight         759.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 107.393(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.2664(15)
_cell_length_b                   11.8916(11)
_cell_length_c                   19.2386(17)
_cell_measurement_temperature    100(2)
_cell_volume                     3769.6(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.915
_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  0.0684
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            84806
_diffrn_reflns_theta_full        42.31
_diffrn_reflns_theta_max         42.31
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.629
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_F_000             1604
_refine_diff_density_max         1.981
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.676
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         24535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.676
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0754
_reflns_number_gt                19703
_reflns_number_total             24535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8037849_si_003.cif
_cod_data_source_block           yan01
_cod_database_code               4108363