data_4000326 _journal_name_full 'Chemistry of Materials' _journal_year 2003 _chemical_name_systematic ; Gallium manganese nitride (0.9525/0.0475/1) ; _chemical_formula_sum 'Ga0.95 Mn0.05 N' _chemical_formula_weight 82.99 _symmetry_cell_setting Hexagonal _symmetry_space_group_name_H-M 'P6(3)mc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, z+1/2' 'y, -x+y, z+1/2' 'x-y, x, z+1/2' '-y, -x, z' '-x+y, y, z' 'x, x-y, z' 'y, x, z+1/2' 'x-y, -y, z+1/2' '-x, -x+y, z+1/2' _cell_length_a 3.1968(5) _cell_length_b 3.1968(5) _cell_length_c 5.1901(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 45.934(13) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 1000 _cell_measurement_theta_min 7 _cell_measurement_theta_max 33 _exptl_crystal_description Planar _exptl_crystal_colour Orange-brown _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.004 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 6.000 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 75 _exptl_absorpt_coefficient_mu 28.043 _exptl_absorpt_correction_type analitical _exptl_absorpt_correction_T_min 0.073 _exptl_absorpt_correction_T_max 0.901 _exptl_absorpt_process_details ? _diffrn_ambient_temperature 293(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_type KM4CCD _diffrn_measurement_method 'omega scan' _diffrn_detector_area_resol_mean 1024 _diffrn_standards_number '1 frame' _diffrn_standards_interval_count '50 frames' _diffrn_standards_interval_time ? _diffrn_standards_decay_% 2 _diffrn_reflns_number 688 _diffrn_reflns_av_R_equivalents 0.0884 _diffrn_reflns_av_sigmaI/netI 0.0256 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_k_min -4 _diffrn_reflns_limit_k_max 4 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_theta_min 7.37 _diffrn_reflns_theta_max 32.21 _reflns_number_total 74 _reflns_number_gt 72 _reflns_threshold_expression >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.2235P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.13(2) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.07(13) _refine_ls_number_reflns 74 _refine_ls_number_parameters 8 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0217 _refine_ls_R_factor_gt 0.0203 _refine_ls_wR_factor_ref 0.0409 _refine_ls_wR_factor_gt 0.0400 _refine_ls_goodness_of_fit_ref 1.358 _refine_ls_restrained_S_all 1.347 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group N1 N 0.6667 0.3333 0.5760(10) 0.0061(13) Uani 1 6 d S . . Ga1 Ga 0.6667 0.3333 0.9517(10) 0.0050(3) Uani 0.95 6 d SP . . Mn1 Mn 0.6667 0.3333 0.9517(10) 0.0050(3) Uani 0.05 6 d SP . . 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 N1 0.007(2) 0.007(2) 0.005(4) 0.000 0.000 0.0034(11) Ga1 0.0055(3) 0.0055(3) 0.0041(5) 0.000 0.000 0.00273(16) Mn1 0.0055(3) 0.0055(3) 0.0041(5) 0.000 0.000 0.00273(16)