Gallepins. Neutral Gallium Analogues of the Tropylium Ion: Synthesis, Structure, and Aromaticity
Brandon Quillian; Yuzhong Wang; Pingrong Wei; Chaitanya S. Wannere; Paul V. R. Schleyer; Gregory H. Robinson; Journal of the American Chemical Society 129 (2007) 13380–13381; doi:10.1021/ja075428d

data_4110132
_publ_section_title
;
 Gallepins. Neutral Gallium Analogues of the Tropylium Ion: Synthesis,
 Structure, and Aromaticity
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13380
_journal_page_last               13381
_journal_paper_doi               10.1021/ja075428d
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C26 H42 Li2 N4'
_chemical_formula_weight         424.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 92.147(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.628(3)
_cell_length_b                   12.277(3)
_cell_length_c                   12.009(3)
_cell_measurement_temperature    273(2)
_cell_volume                     1418.5(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9491
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_T_max  0.9960
_exptl_absorpt_correction_T_min  0.9875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.994
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.107
_refine_diff_density_min         -0.107
_refine_diff_density_rms         0.022
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2634
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.0561
_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^)+(0.0966P)^2^+0.0698P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1581
_refine_ls_wR_factor_ref         0.2043
_reflns_number_gt                1210
_reflns_number_total             2634
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja075428dsi20070720_010247.cif
_cod_data_source_block           uga489_0m
_cod_database_code               4110132