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_7121279
_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            'C28 H52 N4 Ni O0 P2'
_chemical_formula_weight         565.39
_chemical_name_systematic        complex-5
_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                 93.6130(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.4429(4)
_cell_length_b                   10.9920(3)
_cell_length_c                   15.5534(4)
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.29
_cell_measurement_theta_min      3.61
_cell_volume                     3146.79(14)
_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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33757
_diffrn_reflns_theta_full        68.29
_diffrn_reflns_theta_max         68.29
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    2.004
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6900
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.130
_refine_diff_density_min         -1.268
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         5754
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0502
_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^)+(0.0610P)^2^+4.5948P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1323
_reflns_number_gt                5268
_reflns_number_total             5754
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc09804a2.cif
_cod_data_source_block           ycg-24_a
_cod_depositor_comments
'Adding full bibliography for 7121278--7121283.cif.'
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7121279