Bonded to Carbon or Nitrogen? This is a Question on the Regioselectivity in Hyperconjugative Aromaticity.
Sun, Tingting; Guo, Ping; Xie, Qiong; Zhao, Liang; Zhu, Jun; The Journal of organic chemistry 84 (2019) 3881–3886; doi:10.1021/acs.joc.8b02996

data_4034291
_publ_section_title
;
 Bonded to Carbon or Nitrogen? This is a Question on the Regioselectivity
 in Hyperconjugative Aromaticity.
;
_journal_issue                   7
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              3881
_journal_page_last               3886
_journal_paper_doi               10.1021/acs.joc.8b02996
_journal_volume                  84
_journal_year                    2019
_chemical_formula_sum            'C84 H69 Au4 B F4 N O0.5 P4'
_chemical_formula_weight         2098.96
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/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                 99.6190(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.8602(2)
_cell_length_b                   17.8588(2)
_cell_length_c                   39.6592(4)
_cell_measurement_reflns_used    32334
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.5000
_cell_measurement_theta_min      4.0690
_cell_volume                     15265.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.01(10)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            42123
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         67.50
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    15.359
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.22a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             8008
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         4.283
_refine_diff_density_min         -3.836
_refine_diff_density_rms         0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     892
_refine_ls_number_reflns         13714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0798P)^2^+241.9713P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1413
_reflns_number_gt                13073
_reflns_number_total             13714
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo8b02996_si_003.cif
_cod_data_source_block           y
_cod_original_cell_volume        15265.1(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C84 H69 Au4 B F4 N O0.50 P4'
_cod_database_code               4034291