A Pseudodearomatized PN<sup>3</sup>P*Ni-H Complex as a Ligand and σ-Nucleophilic Catalyst.
Li, Huaifeng; Gonçalves, Théo P; Hu, Jinsong; Zhao, Qianyi; Gong, Dirong; Lai, Zhiping; Wang, Zhixiang; Zheng, Junrong; Huang, Kuo-Wei; The Journal of organic chemistry 83 (2018) 14969–14977; doi:10.1021/acs.joc.8b02205

data_4034739
_publ_section_title
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 A Pseudodearomatized PN<sup>3</sup>P*Ni-H Complex as a Ligand and
 \s-Nucleophilic Catalyst.
;
_journal_issue                   24
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              14969
_journal_page_last               14977
_journal_paper_doi               10.1021/acs.joc.8b02205
_journal_volume                  83
_journal_year                    2018
_chemical_formula_sum            'C84 H164 Cu4 I4 N12 Ni4 O P8'
_chemical_formula_weight         2602.63
_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_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
_cell_angle_alpha                90.00
_cell_angle_beta                 114.3000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   12.3898(3)
_cell_length_b                   8.3356(2)
_cell_length_c                   29.3057(6)
_cell_measurement_reflns_used    6105
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.61
_cell_measurement_theta_min      3.52
_cell_volume                     2758.44(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            35925
_diffrn_reflns_theta_full        70.13
_diffrn_reflns_theta_max         70.13
_diffrn_reflns_theta_min         3.95
_exptl_absorpt_coefficient_mu    11.775
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_refine_diff_density_max         4.426
_refine_diff_density_min         -1.534
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         5216
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0595
_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^)+(0.0715P)^2^+22.1271P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1553
_reflns_number_gt                4766
_reflns_number_total             5216
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo8b02205_si_002.cif
_cod_data_source_block           hjs
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      p_1_21/c_1
_cod_database_code               4034739