A Tridentate-Dithiolate Ruthenium Alkylidene Complex: An Olefin Metathesis Catalyst Activated by BCl3
McKinty, Adam M.; Lund, Clinton; Stephan, Douglas W.; Organometallics 32 (2013) 4730–; doi:10.1021/om400794u

data_4081477
_publ_section_title
;
 A Tridentate-Dithiolate Ruthenium Alkylidene Complex: An Olefin
 Metathesis Catalyst Activated by BCl3
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4730
_journal_paper_doi               10.1021/om400794u
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C35 H43 N2 O Ru S2'
_chemical_formula_weight         672.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.407(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1830(6)
_cell_length_b                   10.3197(4)
_cell_length_c                   22.6405(11)
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      0.7457
_cell_measurement_theta_min      0.6664
_cell_volume                     3248.3(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            29407
_diffrn_reflns_theta_full        28.23
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  0.9044
_exptl_absorpt_correction_T_min  0.8989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         8016
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0352
_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^)+(0.0313P)^2^+4.1474P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0817
_reflns_number_gt                6375
_reflns_number_total             8016
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400794u_si_003.cif
_cod_data_source_block           amm036_0m
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4081477