Reversible and Irreversible Higher-Order Cycloaddition Reactions of Polyolefins with a Multiple-Bonded Heavier Group 13 Alkene Analogue: Contrasting the Behavior of Systems with π-π, π-π*, and π-n+ Frontier Molecular Orbital Symmetry
Christine A. Caputo; Jing-Dong Guo; Shigeru Nagase; James C. Fettinger; Philip P. Power; Journal of the American Chemical Society 134 (2012) 7155–7164; doi:10.1021/ja301247h

data_4117855
_publ_section_title
;
 Reversible and Irreversible Higher-Order Cycloaddition Reactions of
 Polyolefins with a Multiple-Bonded Heavier Group 13 Alkene Analogue:
 Contrasting the Behavior of Systems with \p-\p, \p-\p*, and \p-n+
 Frontier Molecular Orbital Symmetry
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7155
_journal_page_last               7164
_journal_paper_doi               10.1021/ja301247h
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C68 H82 Ga2'
_chemical_formula_weight         1038.78
_chemical_name_common            Ar'Ga(C8H8)GaAr'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 96.5700(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.7733(12)
_cell_length_b                   15.1613(12)
_cell_length_c                   21.9265(15)
_cell_measurement_temperature    90(2)
_cell_volume                     5869.7(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            49949
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_T_max  0.8340
_exptl_absorpt_correction_T_min  0.7222
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     736
_refine_ls_number_reflns         13463
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0363P)^2^+2.5516P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0739
_reflns_number_gt                11677
_reflns_number_total             13463
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja301247h_si_002.cif
_cod_data_source_block           cc49fmi
_cod_database_code               4117855