Proton-Coupled Electron Transfer to a Molybdenum Ethylene Complex Yields a β-Agostic Ethyl: Structure, Dynamics and Mechanism.
Bezdek, Máté J; Chirik, Paul J.; Journal of the American Chemical Society 140 (2018) 13817–13826; doi:10.1021/jacs.8b08460

data_4133092
_publ_section_title
;
 Proton-Coupled Electron Transfer to a Molybdenum Ethylene Complex Yields
 a \b-Agostic Ethyl: Structure, Dynamics and Mechanism.
;
_journal_issue                   42
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13817
_journal_page_last               13826
_journal_paper_doi               10.1021/jacs.8b08460
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C81 H58 B F24 Mo N3 P2'
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_cell_measurement_reflns_used    9404
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_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 CMOS'
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_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
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_diffrn_reflns_theta_max         74.511
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS BRUKER AXS'
_exptl_crystal_colour            brown
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0475P)^2^+10.2879P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b08460_si_002.cif
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_shelx_estimated_absorpt_t_max   0.546
_shelxl_version_number           2014-3
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