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_7121281
_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            'C39 H64 N5 Ni P2'
_chemical_formula_weight         723.60
_chemical_name_systematic        complex-3b
_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                 90.8000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.5405(2)
_cell_length_b                   23.6154(6)
_cell_length_c                   41.0704(10)
_cell_measurement_reflns_used    9796
_cell_measurement_temperature    181(2)
_cell_measurement_theta_max      68.22
_cell_measurement_theta_min      2.85
_cell_volume                     8282.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      181(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1072
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            236639
_diffrn_reflns_theta_full        68.80
_diffrn_reflns_theta_max         68.80
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    1.636
_exptl_absorpt_correction_T_max  0.7915
_exptl_absorpt_correction_T_min  0.7356
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3128
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.848
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     869
_refine_ls_number_reflns         15235
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0882
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1322P)^2^+20.4090P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2501
_refine_ls_wR_factor_ref         0.2656
_reflns_number_gt                12178
_reflns_number_total             15235
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc09804a2.cif
_cod_data_source_block           ycg-8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

2018-02-20
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel

 Adding full bibliography for 7121278--7121283.cif.
;
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_original_formula_sum        'C78 H128 N10 Ni2 P4'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     1447.20
_cod_database_code               7121281