Intermediates and Reactivity in Iron-Catalyzed Cross-Couplings of Alkynyl Grignards with Alkyl Halides.
Kneebone, Jared L.; Brennessel, William W.; Neidig, Michael L.; Journal of the American Chemical Society 139 (2017) 6988–7003; doi:10.1021/jacs.7b02363

data_4126131
_publ_section_title
;
 Intermediates and Reactivity in Iron-Catalyzed Cross-Couplings of Alkynyl
 Grignards with Alkyl Halides.
;
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6988
_journal_page_last               7003
_journal_paper_doi               10.1021/jacs.7b02363
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C84 H130 Br2 Fe Mg P2 Si2, C6 H14'
_chemical_formula_sum            'C90 H144 Br2 Fe Mg P2 Si2'
_chemical_formula_weight         1584.14
_chemical_name_common            neijk63
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
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_cell_measurement_theta_max      28.67
_cell_measurement_theta_min      2.23
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_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD platform'
_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_limit_l_min       -42
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_refine_ls_shift/su_mean         0.000
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'w=1/[\s^2^(Fo^2^)+(0.0574P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_number_gt                17061
_reflns_number_total             28793
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b02363_si_002.cif
_cod_data_source_block           neijk63
_cod_original_cell_volume        4728(2)
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_shelx_estimated_absorpt_t_max   0.843
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