Arene C(sp(2))-H Metalation at Ni(II) Modeled with a Reactive PONCPh Ligand.
Jongbloed, Linda S.; García-López, Diego; van Heck, Richard; Siegler, Maxime A.; Carbó, Jorge J; van der Vlugt, Jarl Ivar; Inorganic chemistry 55 (2016) 8041–8047; doi:10.1021/acs.inorgchem.6b01162

data_4348402
_publ_section_title
;
 Arene C(sp(2))-H Metalation at Ni(II) Modeled with a Reactive PONCPh
 Ligand.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8041
_journal_page_last               8047
_journal_paper_doi               10.1021/acs.inorgchem.6b01162
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C19 H26 Br2 N Ni O P'
_chemical_formula_weight         533.91
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   23.1010(11)
_cell_length_b                   12.7869(6)
_cell_length_c                   29.6524(14)
_cell_measurement_reflns_used    229
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.9425
_cell_measurement_theta_min      6.6134
_cell_volume                     8759.0(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Bruker ApexII Triumph monochromator sealed tube'
_diffrn_measurement_method       'Photon 50 CMOS detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1084
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            178473
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.281
_exptl_absorpt_coefficient_mu    4.615
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_description       block
_exptl_crystal_F_000             4288
_exptl_crystal_size_max          0.645
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.098
_refine_diff_density_max         1.123
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         7705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0303
_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^)+(0.0120P)^2^+16.0126P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0619
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6114
_reflns_number_total             7705
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01162_si_005.cif
_cod_data_source_block           test
_cod_database_code               4348402
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              1822
_shelx_hkl_checksum              97003