Carboiodination Catalyzed by Nickel.
Yoon, Hyung; Marchese, Austin D.; Lautens, Mark; Journal of the American Chemical Society 140 (2018) 10950–10954; doi:10.1021/jacs.8b06966

data_4132852
_publ_section_title
;
 Carboiodination Catalyzed by Nickel.
;
_journal_issue                   35
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10950
_journal_page_last               10954
_journal_paper_doi               10.1021/jacs.8b06966
_journal_volume                  140
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C16 H14 I N O'
_chemical_formula_sum            'C16 H14 I N O'
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_space_group_name_H-M_alt        'P 21 21 21'
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_cell_length_a                   8.4494(6)
_cell_length_b                   12.7483(8)
_cell_length_c                   25.855(2)
_cell_measurement_reflns_used    4117
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.27
_cell_measurement_theta_min      2.85
_cell_volume                     2785.0(3)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2014)'
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_computing_molecular_graphics    'PLATON (Spek, 2009)'
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_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
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_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_point_group_measured_fraction_full 0.995
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_diffrn_reflns_theta_max         27.603
_diffrn_reflns_theta_min         1.575
_diffrn_source
'sealed tube with Bruker Triumph monochromator'
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_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_description       Block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
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_refine_diff_density_max         0.846
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_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.49(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         6259
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0353P)^2^+3.2181P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0908
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_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                5261
_reflns_number_total             6259
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b06966_si_001.cif
_cod_data_source_block           d17173_a
_cod_database_code               4132852
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.697
_shelx_estimated_absorpt_t_max   0.755
_shelx_res_checksum              19758
_shelx_hkl_checksum              17391