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_4110895
_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         'C50 H63 Ga N2'
_chemical_formula_sum            'C50 H63 Ga N2'
_chemical_formula_weight         761.74
_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                 90.861(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8419(14)
_cell_length_b                   10.8132(12)
_cell_length_c                   31.065(4)
_cell_measurement_temperature    91(2)
_cell_volume                     4313.3(9)
_computing_cell_refinement       'Bruker Saint 6.35A (Bruker 2002)'
_computing_data_collection       'Bruker Smart 5.054 (Bruker 2001)'
_computing_data_reduction        'Bruker Saint 6.35A (Bruker 2002)'
_computing_molecular_graphics    'SHELXTl-5, Xp (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      91(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart 1000'
_diffrn_measurement_method       \w
_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  0.1015
_diffrn_reflns_av_sigmaI/netI    0.0782
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            40369
_diffrn_reflns_theta_full        25.54
_diffrn_reflns_theta_max         25.54
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_T_max  0.8683
_exptl_absorpt_correction_T_min  0.8011
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS 2.04 (Bruker 2002)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         8055
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0410
_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^)+(0.0263P)^2^+3.5967P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                5225
_reflns_number_total             8055
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja063072ksi20060502_054428.cif
_cod_data_source_block           rjw18a
_cod_original_cell_volume        4313.3(8)
_cod_database_code               4110895