Latent Ruthenium Benzylidene Phosphite Complexes for Visible-Light-Induced Olefin Metathesis
Eivgi, Or; Vaisman, Anna; Nechmad, Noy B.; Baranov, Mark; Lemcoff, N. Gabriel; ACS Catalysis  (2020) 2033–2038; doi:10.1021/acscatal.9b05079

data_4517338
_publ_section_title
;
 Latent Ruthenium Benzylidene Phosphite Complexes for
 Visible-Light-Induced Olefin Metathesis
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              2033
_journal_page_last               2038
_journal_paper_doi               10.1021/acscatal.9b05079
_journal_year                    2020
_chemical_formula_moiety         'C49 H54 Cl2 N2 O3 P Ru, 0.5(C8)'
_chemical_formula_sum            'C53 H54 Cl2 N2 O3 P Ru'
_chemical_formula_weight         969.92
_chemical_name_common            'Keinan162b (Ofer)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                99.247(3)
_cell_angle_beta                 100.894(2)
_cell_angle_gamma                94.830(4)
_cell_formula_units_Z            2
_cell_length_a                   9.051(6)
_cell_length_b                   12.257(5)
_cell_length_c                   23.016(4)
_cell_measurement_reflns_used    8126
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.789
_cell_measurement_theta_min      1.695
_cell_volume                     2457(2)
_computing_cell_refinement       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2010.7.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 95
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'APEX2 (Bruker AXS)'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1157
_diffrn_reflns_av_unetI/netI     0.3015
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19451
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        24.789
_diffrn_reflns_theta_max         24.789
_diffrn_reflns_theta_min         1.695
_exptl_absorpt_coefficient_mu    0.503
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_description       needle
_exptl_crystal_F_000             1006
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.875
_refine_diff_density_min         -1.480
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         8126
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.1804
_refine_ls_R_factor_gt           0.0796
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1629
_refine_ls_wR_factor_ref         0.2122
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3785
_reflns_number_total             8126
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs9b05079_si_001.cif
_cod_data_source_block           Keinan162b
_cod_depositor_comments
'Adding full bibliography for 4517338--4517339.cif.'
_cod_original_cell_volume        2458(2)
_cod_database_code               4517338
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.915
_shelx_estimated_absorpt_t_max   0.970
_shelx_res_checksum              47768
_shelx_hkl_checksum              49389