α-C-H Functionalization of π-Bonds Using Iron Complexes: Catalytic Hydroxyalkylation of Alkynes and Alkenes.
Wang, Yidong; Zhu, Jin; Durham, Austin C.; Lindberg, Haley; Wang, Yi-Ming; Journal of the American Chemical Society 141 (2019) 19594–19599; doi:10.1021/jacs.9b11716

data_4133907
_publ_section_title
;
 \a-C-H Functionalization of \p-Bonds Using Iron Complexes: Catalytic
 Hydroxyalkylation of Alkynes and Alkenes.
;
_journal_issue                   50
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              19594
_journal_page_last               19599
_journal_paper_doi               10.1021/jacs.9b11716
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C25 H21 N O2'
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_atom_sites_solution_primary     direct
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_cell_angle_beta                 70.0783(15)
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_cell_length_c                   11.6886(3)
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_cell_measurement_temperature    150(2)
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_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker Apex II CCD'
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_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_unetI/netI     0.0172
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_diffrn_reflns_limit_h_max       11
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_diffrn_source                   'Bruker X8 Prospector Ultra Cu IMuS'
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker Sadabs'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       'irregular prism'
_exptl_crystal_F_000             388
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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^)+(0.0680P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1280
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3214
_reflns_number_total             3469
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b11716_si_001.cif
_cod_data_source_block           acd26_1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'direct methods' was
changed to 'direct'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               4133907
_shelx_estimated_absorpt_t_min   0.896
_shelx_estimated_absorpt_t_max   0.918
_shelxl_version_number           2014/6
_shelx_res_checksum              60764
_shelx_hkl_checksum              41086