Organometallic Nickel(III) Complexes Relevant to Cross-Coupling and Carbon-Heteroatom Bond Formation Reactions.
Zheng, Bo; Tang, Fengzhi; Luo, Jia; Schultz, Jason W.; Rath, Nigam P.; Mirica, Liviu M.; Journal of the American Chemical Society 136 (2014) 6499–6504; doi:10.1021/ja5024749

data_4121684
_publ_section_title
;
 Organometallic Nickel(III) Complexes Relevant to Cross-Coupling and
 Carbon-Heteroatom Bond Formation Reactions.
;
_journal_issue                   17
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6499
_journal_page_last               6504
_journal_paper_doi               10.1021/ja5024749
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety
'(C28 H36 Br F N4 Ni)0.9 (C22 H32 Br2 N4 Ni)0.1'
_chemical_formula_sum            'C27.5 H35.62 Br1.1 F0.9 N4 Ni'
_chemical_formula_weight         585.93
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 91.540(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   18.5821(8)
_cell_measurement_reflns_used    8324
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.19
_cell_volume                     2575.95(18)
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_computing_data_collection       'Bruker APEX2'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_limit_k_min       -22
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.157
_diffrn_reflns_theta_min         2.193
_exptl_absorpt_coefficient_mu    2.490
_exptl_absorpt_correction_T_max  0.7458
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_exptl_crystal_description       rectangular
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         6942
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0201P)^2^+2.8600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0713
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5652
_reflns_number_total             6942
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5024749_si_002.cif
_cod_data_source_block           l6513
_cod_depositor_comments
'Adding full bibliography for 4121684--4121687.cif.'
_cod_original_formula_sum        'C27.50 H35.62 Br1.10 F0.90 N4 Ni'
_cod_database_code               4121684
_shelx_estimated_absorpt_t_min   0.455
_shelx_estimated_absorpt_t_max   0.710
_shelxl_version_number           2013-3
_shelx_res_checksum              50872
_shelx_hkl_checksum              28721