Quasi-Isomeric Gallium Amides and Imides GaNR2 and RGaNR (R = Organic Group): Reactions of the Digallene, Ar'GaGaAr' (Ar' = C6H3-2,6-(C6H3-2,6-Pri2)2) with Unsaturated Nitrogen Compounds
Robert J. Wright; Marcin Brynda; James C. Fettinger; Audra R. Betzer; Philip P. Power; Journal of the American Chemical Society 128 (2006) 12498–12509; doi:10.1021/ja063072k

data_4110898
_publ_section_title
;
 Quasi-Isomeric Gallium Amides and Imides GaNR2 and RGaNR (R = Organic
 Group): Reactions of the Digallene, Ar'GaGaAr' (Ar' =
 C6H3-2,6-(C6H3-2,6-Pri2)2) with Unsaturated Nitrogen Compounds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12498
_journal_page_last               12509
_journal_paper_doi               10.1021/ja063072k
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         '2(C51 H59 GA N2 SI), 3.5(C7 H8)'
_chemical_formula_sum            'C126.5 H146 Ga2 N4 Si2'
_chemical_formula_weight         1918.09
_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                 97.543(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.503(4)
_cell_length_b                   18.564(4)
_cell_length_c                   28.657(6)
_cell_measurement_reflns_used    9361
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      25.443
_cell_measurement_theta_min      2.15
_cell_volume                     10813(4)
_computing_cell_refinement       'SAINT (7.16b) (Bruker, 2004)'
_computing_data_collection       'Apex2 (1.0.27) (Bruker, 2004)'
_computing_data_reduction        'SAINT (7.16b) (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.836
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       '\w and \f'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0818
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18042
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  0.9483
_exptl_absorpt_correction_T_min  0.7880
_exptl_absorpt_correction_type   'empirical, Twinabs (multi-scan)'
_exptl_absorpt_process_details   'TWINABS V1.05 (Sheldrick, 2003)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_meas      0
_exptl_crystal_description       Plate
_exptl_crystal_F_000             4092
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.596
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1160
_refine_ls_number_reflns         18042
_refine_ls_number_restraints     105
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0846
_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^)+(0.1478P)^2^+16.6627P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2269
_refine_ls_wR_factor_ref         0.2403
_reflns_number_gt                13330
_reflns_number_total             18042
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja063072ksi20060502_054530.cif
_cod_data_source_block           tw65ss
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C126.50 H146 Ga2 N4 Si2'
_cod_database_code               4110898