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_4081478
_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            'C33 H42 B Cl5 N2 O Ru S2'
_chemical_formula_weight         835.94
_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                 138.090(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.706(4)
_cell_length_b                   10.5082(13)
_cell_length_c                   28.072(4)
_cell_measurement_temperature    150(2)
_cell_volume                     6838.5(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0840
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            53882
_diffrn_reflns_theta_full        27.75
_diffrn_reflns_theta_max         27.75
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    1.004
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3424
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.249
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         7972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.249
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0623
_reflns_number_gt                5575
_reflns_number_total             7972
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400794u_si_003.cif
_cod_data_source_block           amm014
_cod_original_cell_volume        6838.5(15)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4081478