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_4114123
_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            'C76.75 H108 Ga2 K2 N6 Ni'
_chemical_formula_weight         1391.04
_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                 99.54(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.496(5)
_cell_length_b                   13.385(3)
_cell_length_c                   26.155(5)
_cell_measurement_temperature    150(2)
_cell_volume                     7767(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Enraf 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  0.0695
_diffrn_reflns_av_sigmaI/netI    0.0932
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            21658
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.77
_exptl_absorpt_coefficient_mu    1.078
_exptl_absorpt_correction_T_max  0.0.599
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing, 1995) '
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_description       prism
_exptl_crystal_F_000             2954
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.0000(4)
_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   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     805
_refine_ls_number_reflns         12966
_refine_ls_number_restraints     178
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_gt           0.0846
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0771P)^2^+25.7671P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1899
_refine_ls_wR_factor_ref         0.2105
_reflns_number_gt                9140
_reflns_number_total             12966
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja036933nsi20030627_053853.cif
_cod_data_source_block           compound5.(C7H8)0.75
_cod_database_code               4114123