Nitrogen atom transfer mediated by a new PN<sup>3</sup>P-pincer nickel core via a putative nitrido nickel intermediate.
Yao, Changguang; Wang, Xiufang; Huang, Kuo-Wei; Chemical communications (Cambridge, England) 54 (2018) 3940–3943; doi:10.1039/c7cc09804a

data_7121278
_publ_section_title
;
 Nitrogen atom transfer mediated by a new PN<sup>3</sup>P-pincer nickel
 core via a putative nitrido nickel intermediate.
;
_journal_issue                   32
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3940
_journal_page_last               3943
_journal_paper_doi               10.1039/c7cc09804a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C27 H52 Br N3 Ni O0 P2'
_chemical_formula_weight         619.28
_chemical_name_systematic        1-Br
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           Monoclinic'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-12-14 deposited with the CCDC.
2018-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.8170(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.6867(7)
_cell_length_b                   10.6672(4)
_cell_length_c                   15.8620(6)
_cell_measurement_reflns_used    9208
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      70.03
_cell_measurement_theta_min      4.74
_cell_volume                     3154.8(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(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_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            48640
_diffrn_reflns_theta_full        70.14
_diffrn_reflns_theta_max         70.14
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    3.461
_exptl_absorpt_correction_T_max  0.6248
_exptl_absorpt_correction_T_min  0.5444
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ycg-14
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.530
_refine_diff_density_min         -1.811
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+5.7426P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1045
_reflns_number_gt                5660
_reflns_number_total             5991
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc09804a2.cif
_cod_data_source_block           ycg-14_a
_cod_depositor_comments
'Adding full bibliography for 7121278--7121283.cif.'
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7121278