Oxidatively Induced C-H Activation at High Valent Nickel.
Chong, Eugene; Kampf, Jeff W.; Ariafard, Alireza; Canty, Allan J.; Sanford, Melanie S.; Journal of the American Chemical Society 139 (2017) 6058–6061; doi:10.1021/jacs.7b02387

data_4125963
_publ_section_title
;
 Oxidatively Induced C-H Activation at High Valent Nickel.
;
_journal_issue                   17
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6058
_journal_page_last               6061
_journal_paper_doi               10.1021/jacs.7b02387
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C19 H13 F7 N2 Ni'
_chemical_formula_sum            'C19 H13 F7 N2 Ni'
_chemical_formula_weight         461.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90.6290(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.05640(10)
_cell_length_b                   12.6333(2)
_cell_length_c                   15.3327(2)
_cell_measurement_reflns_used    13644
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      68.6500
_cell_measurement_theta_min      4.5160
_cell_volume                     1754.14(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_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  0.0518
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25768
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.425
_diffrn_reflns_theta_min         4.535
_diffrn_source                   'micro-focus rotating anode'
_exptl_absorpt_coefficient_mu    2.351
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68966
_exptl_absorpt_correction_type   multi-scan
_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            yellow
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_description       needle
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3262
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0632P)^2^+2.2891P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1113
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3116
_reflns_number_total             3262
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b02387_si_001.cif
_cod_data_source_block           ec25
_cod_depositor_comments
'Adding full bibliography for 4125962--4125964.cif.'
_cod_database_code               4125963
_shelx_estimated_absorpt_t_min   0.602
_shelx_estimated_absorpt_t_max   0.954
_shelxl_version_number           2014/6
_shelx_res_checksum              87979
_shelx_hkl_checksum              15796