Copper-Mediated Fluorination of Aryl Iodides
Patrick S. Fier; John F. Hartwig; Journal of the American Chemical Society 134 (2012) 10795–10798; doi:10.1021/ja304410x

data_4118193
_publ_section_title
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 Copper-Mediated Fluorination of Aryl Iodides
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10795
_journal_page_last               10798
_journal_paper_doi               10.1021/ja304410x
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C25 H46 Cu F3 N4 O4 S'
_chemical_formula_weight         619.26
_chemical_name_common            PSF-IV-271
_chemical_name_systematic
;
 hartwig07
;
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_cell_length_a                   12.965(4)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.37
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_cell_volume                     3260.0(17)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_computing_structure_refinement  SHELXL-97
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_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'QUAZAR multilayer mirrors'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0310
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_diffrn_refln_scan_rate          10
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_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_max  0.9693
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0306P)^2^+1.2562P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
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_reflns_number_gt                5060
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja304410x_si_001.cif
_cod_data_source_block           hartwig07
_cod_depositor_comments
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The following automatic conversions were performed:

'_space_group.centring_type' value 'primitive' was replaced with the
value 'P' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5642 2017-10-24 12:04:52Z antanas 
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_cod_original_cell_volume        3259.8(17)
_cod_database_code               4118193