Decomposition of Olefin Metathesis Catalysts by Brønsted Base: Metallacyclobutane Deprotonation as a Primary Deactivating Event.
Bailey, Gwendolyn A.; Lummiss, Justin A. M.; Foscato, Marco; Occhipinti, Giovanni; McDonald, Robert; Jensen, Vidar R.; Fogg, Deryn E.; Journal of the American Chemical Society 139 (2017) 16446–16449; doi:10.1021/jacs.7b08578

data_4131679
_publ_section_title
;
 Decomposition of Olefin Metathesis Catalysts by Br\/onsted Base:
 Metallacyclobutane Deprotonation as a Primary Deactivating Event.
;
_journal_issue                   46
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16446
_journal_page_last               16449
_journal_paper_doi               10.1021/jacs.7b08578
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C50 H62 Cl2 N4 O4 Ru2, C6 H6'
_chemical_formula_sum            'C56 H68 Cl2 N4 O4 Ru2'
_chemical_formula_weight         1134.18
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
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_cell_angle_gamma                110.9004(6)
_cell_formula_units_Z            1
_cell_length_a                   10.6206(3)
_cell_length_b                   11.5671(3)
_cell_length_c                   13.1397(3)
_cell_measurement_reflns_used    9128
_cell_measurement_temperature    223(2)
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_cell_measurement_theta_min      6.52
_cell_volume                     1351.46(6)
_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0199
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_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.957
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_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_point_group_measured_fraction_full 0.966
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_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.896
_diffrn_reflns_theta_min         4.296
_exptl_absorpt_coefficient_mu    5.806
_exptl_absorpt_correction_T_max  0.5540
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_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            red
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_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0250
_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^)+(0.0413P)^2^+0.5115P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             5255
_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_estimated_absorpt_t_max   0.334
_shelx_res_checksum              20541
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