data_gah3am _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety 'H3GaNMe3' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C3 H12 Ga N' _chemical_formula_weight 131.86 _chemical_melting_point ? _chemical_compound_source ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ga' 'Ga' 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Rhombohedral _symmetry_space_group_name_H-M R3m loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-y, -x, z' '-x+y, y, z' 'x, x-y, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' '-y+2/3, -x+1/3, z+1/3' '-x+y+2/3, y+1/3, z+1/3' 'x+2/3, x-y+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-y+1/3, -x+2/3, z+2/3' '-x+y+1/3, y+2/3, z+2/3' 'x+1/3, x-y+2/3, z+2/3' _cell_length_a 9.2971(9) _cell_length_b 9.2971(9) _cell_length_c 6.6646(13) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 498.88(12) _cell_formula_units_Z 3 _cell_measurement_temperature 150.0(2) _cell_measurement_reflns_used 64 _cell_measurement_theta_min 15 _cell_measurement_theta_max 18 _exptl_crystal_description lath _exptl_crystal_colour Colourless _exptl_crystal_size_max 0.90 _exptl_crystal_size_mid 0.39 _exptl_crystal_size_min 0.31 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.317 _exptl_crystal_density_method ? _exptl_crystal_F_000 204 _exptl_absorpt_coefficient_mu 4.006 _exptl_absorpt_correction_type Psi-scans _exptl_absorpt_correction_T_min 0.294 _exptl_absorpt_correction_T_max 0.595 _exptl_special_details ; ? ; _diffrn_ambient_temperature 150.0(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device ; Stoe Stadi-4 diffractometer with Oxford Cryosystems variable temperature device. ; _diffrn_measurement_method Omega-theta _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 2 _diffrn_reflns_number 1932 _diffrn_reflns_av_R_equivalents 0.0751 _diffrn_reflns_av_sigmaI/netI 0.0387 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 3.97 _diffrn_reflns_theta_max 29.90 _reflns_number_total 380 _reflns_number_observed 380 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'Stoe DIF4' _computing_cell_refinement 'Stoe DIF4' _computing_data_reduction 'Stoe REDU4' _computing_structure_solution SHELXTL _computing_structure_refinement SHELXTL _computing_molecular_graphics SHELXTL _computing_publication_material ? _refine_special_details ; Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0302P)^2^+0.4609P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary Patterson _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment 'Refined freely' _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.01(5) _refine_ls_number_reflns 380 _refine_ls_number_parameters 23 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0249 _refine_ls_R_factor_obs 0.0249 _refine_ls_wR_factor_all 0.0639 _refine_ls_wR_factor_obs 0.0639 _refine_ls_goodness_of_fit_all 1.094 _refine_ls_goodness_of_fit_obs 1.094 _refine_ls_restrained_S_all 1.091 _refine_ls_restrained_S_obs 1.091 _refine_ls_shift/esd_max 0.019 _refine_ls_shift/esd_mean 0.002 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Ga1 Ga 0.6667 0.3333 0.1380(2) 0.0378(2) Uani 1 d S . H1 H 0.5739(39) 0.1478(79) 0.1116(87) 0.047(14) Uiso 1 d S . N1 N 0.6667 0.3333 0.4502(6) 0.0272(7) Uani 1 d S . C1 C 0.7530(2) 0.5059(5) 0.5253(5) 0.0440(8) Uani 1 d SD . H1A H 0.8700(42) 0.5577(48) 0.4782(56) 0.042(7) Uiso 1 d D . H1B H 0.7528(36) 0.5056(71) 0.6749(50) 0.042(7) Uiso 1 d SD . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ga1 0.0459(2) 0.0459(2) 0.0216(2) 0.000 0.000 0.02293(11) N1 0.0289(11) 0.0289(11) 0.024(2) 0.000 0.000 0.0145(6) C1 0.057(2) 0.0341(14) 0.0331(15) -0.0052(12) -0.0026(6) 0.0170(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ga1 N1 2.081(4) . ? Ga1 H1 1.51(6) . ? N1 C1 1.477(4) 3_665 ? N1 C1 1.477(4) . ? N1 C1 1.477(4) 2_655 ? C1 H1A 1.00(3) . ? C1 H1B 1.00(3) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Ga1 H1 96.7(22) . . ? C1 N1 C1 109.1(2) 3_665 . ? C1 N1 C1 109.1(2) 3_665 2_655 ? C1 N1 C1 109.1(2) . 2_655 ? C1 N1 Ga1 109.8(2) 3_665 . ? C1 N1 Ga1 109.8(2) . . ? C1 N1 Ga1 109.8(2) 2_655 . ? N1 C1 H1A 106.7(22) . . ? N1 C1 H1B 109.7(33) . . ? H1A C1 H1B 108.4(26) . . ? _refine_diff_density_max 0.387 _refine_diff_density_min -0.414 _refine_diff_density_rms 0.064