Imposing Latency in Ruthenium Sulfoxide-Chelated Benzylidenes: Expanding Opportunities for Thermal and Photoactivation in Olefin Metathesis
Segalovich-Gerendash, Gal; Rozenberg, Illya; Alassad, Nebal; Nechmad, Noy B.; Goldberg, Israel; Kozuch, Sebastian; Lemcoff, N. Gabriel; ACS Catalysis  (2020) 4827–; doi:10.1021/acscatal.0c00676

data_4517552
_publ_section_title
;
 Imposing Latency in Ruthenium Sulfoxide-Chelated Benzylidenes: Expanding
 Opportunities for Thermal and Photoactivation in Olefin Metathesis
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              4827
_journal_paper_doi               10.1021/acscatal.0c00676
_journal_year                    2020
_chemical_formula_moiety         'C36 H41 Cl2 N3 O Ru S, C H2 Cl2'
_chemical_formula_sum            'C37 H43 Cl4 N3 O Ru S'
_chemical_formula_weight         820.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 105.018(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0810(6)
_cell_length_b                   26.6065(12)
_cell_length_c                   14.0765(7)
_cell_measurement_reflns_used    7486
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.52
_cell_measurement_theta_min      2.14
_cell_volume                     3646.6(3)
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_collection       'Apex2, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 1.75
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '1 deg. \f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            35290
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.528
_diffrn_reflns_theta_min         2.142
_diffrn_source                   'ImuS micro-focus'
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_description       plate
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         9147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+2.4362P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0800
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7486
_reflns_number_total             9147
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs0c00676_si_002.cif
_cod_data_source_block           lem38
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4517552
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.764
_shelx_estimated_absorpt_t_max   0.923