#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/00/03/4000325.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4000325 _journal_name_full 'Chemistry of Materials' _journal_year 2003 _chemical_formula_sum 'Ga0.98 Mn0.02 N' _chemical_formula_weight 83.51 _chemical_name_systematic ; 'Gallium manganese nitride (0.9813/0.0187/1)' ; _space_group_IT_number 186 _symmetry_cell_setting hexagonal _symmetry_space_group_name_Hall 'P 6c -2c' _symmetry_space_group_name_H-M 'P 63 m c' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_formula_units_Z 2 _cell_length_a 3.2026(5) _cell_length_b 3.2026(5) _cell_length_c 5.1987(10) _cell_measurement_reflns_used 800 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 37 _cell_measurement_theta_min 7.4 _cell_volume 46.178(14) _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean 1024 _diffrn_measurement_device_type KM4CCD _diffrn_measurement_method 'omega scan' _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 0.0492 _diffrn_reflns_av_sigmaI/netI 0.0196 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_k_min -4 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 755 _diffrn_reflns_theta_max 37.18 _diffrn_reflns_theta_min 7.36 _diffrn_standards_decay_% 2 _diffrn_standards_interval_count '50 frames' _diffrn_standards_interval_time ? _diffrn_standards_number '1 frame' _exptl_absorpt_coefficient_mu 28.438 _exptl_absorpt_correction_T_max 0.679 _exptl_absorpt_correction_T_min 0.040 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ? _exptl_crystal_colour orange-brown _exptl_crystal_density_diffrn 6.006 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description planar _exptl_crystal_F_000 76 _exptl_crystal_size_max 0.17 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.018 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.01(5) _refine_ls_extinction_coef 0.16(3) _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 1.275 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 8 _refine_ls_number_reflns 108 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.268 _refine_ls_R_factor_all 0.0146 _refine_ls_R_factor_gt 0.0118 _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^)+(0.0102P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0227 _refine_ls_wR_factor_ref 0.0237 _reflns_number_gt 102 _reflns_number_total 108 _reflns_threshold_expression >2sigma(I) _[local]_cod_cif_authors_sg_H-M P6(3)mc _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 4000325 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' 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 0.5709(4) 0.0046(4) Uani 1 6 d S . . Ga1 Ga 0.6667 0.3333 0.9494(4) 0.00427(12) Uani 0.98 6 d SP . . Mn1 Mn 0.6667 0.3333 0.9494(4) 0.00427(12) Uani 0.02 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 0.0042(6) 0.0042(6) 0.0055(10) 0.000 0.000 0.0021(3) Ga1 0.00423(12) 0.00423(12) 0.00435(15) 0.000 0.000 0.00211(6) Mn1 0.00423(12) 0.00423(12) 0.00435(15) 0.000 0.000 0.00211(6)