Analogies between the Reactivities of an Anionic Gallium(I) Heterocycle and N-Heterocyclic Carbenes Toward Metallocenes
Robert J. Baker; Cameron Jones; Jamie A. Platts; Journal of the American Chemical Society 125 (2003) 10534–10535; doi:10.1021/ja036933n

data_4114124
_publ_section_title
;
 Analogies between the Reactivities of an Anionic Gallium(I) Heterocycle
 and N-Heterocyclic Carbenes Toward Metallocenes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10534
_journal_page_last               10535
_journal_paper_doi               10.1021/ja036933n
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C73 H104 Ga2 N8 Ni'
_chemical_formula_weight         1291.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.27(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.991(3)
_cell_length_b                   13.198(3)
_cell_length_c                   16.475(3)
_cell_measurement_temperature    150(2)
_cell_volume                     3456.2(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius Kappa CCD '
_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  0.1103
_diffrn_reflns_av_sigmaI/netI    0.1295
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18111
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing, 1995) '
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.0012(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         6283
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0636
_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^)+(0.0604P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1450
_reflns_number_gt                3992
_reflns_number_total             6283
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja036933nsi20030627_053914.cif
_cod_data_source_block           compound7.C7H8
_cod_database_code               4114124