Aryl-Fluoride Bond-Forming Reductive Elimination from Nickel(IV) Centers.
Meucci, Elizabeth A.; Ariafard, Alireza; Canty, Allan J.; Kampf, Jeff W.; Sanford, Melanie S.; Journal of the American Chemical Society 141 (2019) 13261–13267; doi:10.1021/jacs.9b06896

data_4127840
_publ_section_title
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 Aryl-Fluoride Bond-Forming Reductive Elimination from Nickel(IV) Centers.
;
_journal_issue                   33
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13261
_journal_page_last               13267
_journal_paper_doi               10.1021/jacs.9b06896
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C21 H18 B F N6 Ni, 2(C2 D3 N)'
_chemical_formula_sum            'C25 H18 B D6 F N8 Ni'
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_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
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_symmetry_space_group_name_H-M   'P n m a'
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_cell_angle_gamma                90
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_cell_measurement_theta_min      4.6320
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'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
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_diffrn_reflns_theta_max         69.335
_diffrn_reflns_theta_min         5.694
_diffrn_source                   'micro-focus rotating anode'
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_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            orange
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_refine_ls_extinction_coef       0.00197(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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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^)+(0.0401P)^2^+1.4543P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0762
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_reflns_number_total             2248
_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_estimated_absorpt_t_min   0.814
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_shelxl_version_number           2014/6
_shelx_res_checksum              19467
_shelx_hkl_checksum              31680