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_4081479
_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 H45 B2 Cl8 N3 O Ru S2'
_chemical_formula_weight         994.15
_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                 96.0300(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8055(2)
_cell_length_b                   21.9531(3)
_cell_length_c                   17.1265(2)
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      0.7461
_cell_measurement_theta_min      0.6725
_cell_volume                     4414.07(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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    0.0360
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            54554
_diffrn_reflns_theta_full        30.98
_diffrn_reflns_theta_max         30.98
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_T_max  0.8847
_exptl_absorpt_correction_T_min  0.8686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.977
_refine_diff_density_min         -1.186
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         13981
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0367
_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^)+(0.0370P)^2^+6.7630P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0935
_reflns_number_gt                11002
_reflns_number_total             13981
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400794u_si_003.cif
_cod_data_source_block           amm035_0m
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4081479