#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/00/2200084.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2200084_Fobs loop_ _publ_author_name 'Baker, Charles F.' 'Barker, Marten G.' 'Blake, Alexander J.' _publ_section_title ; Calcium nitride (Ca~2~N), a redetermination ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i6 _journal_page_last i7 _journal_volume 57 _journal_year 2001 _space_group_IT_number 166 _symmetry_space_group_name_Hall '-R 3 2"' _symmetry_space_group_name_H-M 'R -3 m :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 3.6271 _cell_length_b 3.6271 _cell_length_c 18.9720 _exptl_crystal_F_000 141.00 _reflns_d_resolution_high 0.7125 _[local]_cod_data_source_file br6000Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CACON1 #1402 for CFB/MGB Ca2N in R-3m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 91.87 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x-y, -y, -z' '-x, -x+y, -z' 'y, x, -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' 'x-y+2/3, -y+1/3, -z+1/3' '-x+2/3, -x+y+1/3, -z+1/3' 'y+2/3, x+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' 'x-y+1/3, -y+2/3, -z+2/3' '-x+1/3, -x+y+2/3, -z+2/3' 'y+1/3, x+2/3, -z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+y, y, z' 'x, x-y, z' '-y, -x, 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' '-x+y+2/3, y+1/3, z+1/3' 'x+2/3, x-y+1/3, z+1/3' '-y+2/3, -x+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' '-x+y+1/3, y+2/3, z+2/3' 'x+1/3, x-y+2/3, z+2/3' '-y+1/3, -x+2/3, z+2/3' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status -1 2 0 6332.55 6409.80 160.17 o 0 3 0 2202.18 2193.78 46.50 o -2 4 0 1578.73 1558.04 33.09 o -1 1 1 34.90 46.14 0.95 o 0 2 1 3.69 34.80 14.22 o -2 3 1 0.88 0.54 0.46 o -4 4 1 0.16 0.69 0.66 o -1 4 1 0.20 4.88 1.12 o -3 5 1 0.14 1.02 0.92 o 0 1 2 5366.93 5422.90 84.25 o -2 2 2 2733.12 2766.53 70.39 o -1 3 2 1667.24 1703.83 24.25 o -3 4 2 850.82 833.77 14.61 o 0 4 2 652.77 662.43 8.37 o -2 5 2 509.92 512.70 7.72 o 0 0 3 2728.19 2661.42 94.55 o -1 2 3 890.61 869.87 13.96 o -3 3 3 300.71 315.18 8.10 o 0 3 3 300.71 290.94 6.95 o -2 4 3 215.35 216.98 4.26 o -1 1 4 8439.66 8687.73 305.80 o 0 2 4 3898.56 4016.49 61.50 o -2 3 4 2315.66 2256.70 42.24 o -4 4 4 901.29 874.37 22.50 o -1 4 4 1171.17 1174.93 14.64 o -3 5 4 707.83 694.26 8.18 o 0 1 5 757.62 765.94 13.42 o -2 2 5 440.68 462.65 13.25 o -1 3 5 284.60 291.13 3.91 o -3 4 5 151.46 166.01 3.10 o 0 4 5 116.66 111.47 1.66 o 0 0 6 3532.40 3262.32 109.67 o -1 2 6 1811.49 1875.43 29.21 o -3 3 6 761.07 712.98 14.91 o 0 3 6 761.07 780.69 13.85 o -2 4 6 562.49 542.86 9.34 o -1 1 7 3624.66 3568.50 118.44 o 0 2 7 1817.08 1839.08 26.75 o -2 3 7 1130.62 1122.02 20.70 o -4 4 7 462.18 488.63 14.10 o -1 4 7 595.84 593.30 8.16 o 0 1 8 3423.97 3484.86 75.34 o -2 2 8 1785.02 1735.13 47.27 o -1 3 8 1135.08 1136.53 13.75 o -3 4 8 609.05 579.58 10.90 o 0 4 8 473.85 474.85 8.05 o 0 0 9 2423.08 2255.44 76.48 o -1 2 9 1350.95 1357.13 21.17 o -3 3 9 621.97 638.70 17.26 o 0 3 9 621.97 629.40 8.62 o -2 4 9 468.07 476.94 7.05 o -1 1 10 595.77 631.78 19.52 o 0 2 10 368.73 388.05 8.25 o -2 3 10 254.67 246.56 3.51 o -4 4 10 112.07 96.01 2.27 o -1 4 10 143.98 141.91 1.78 o 0 1 11 3734.57 3594.93 101.06 o -2 2 11 2201.60 2144.82 49.32 o -1 3 11 1499.80 1501.95 17.81 o -3 4 11 850.34 863.76 14.70 o 0 4 11 667.42 677.16 7.59 o 0 0 12 811.47 785.53 28.79 o -1 2 12 454.34 454.25 6.76 o -3 3 12 219.97 196.23 3.04 o 0 3 12 219.97 222.43 3.53 o -2 4 12 168.42 156.66 2.20 o -1 1 13 1949.10 1908.50 58.08 o 0 2 13 1274.18 1291.12 26.63 o -2 3 13 915.62 911.28 13.27 o -1 4 13 536.79 542.60 6.21 o 0 1 14 0.68 10.69 3.89 o -2 2 14 0.80 3.83 1.69 o -1 3 14 0.70 0.25 0.51 o -3 4 14 0.41 1.20 0.90 o 0 0 15 3031.61 2921.64 94.84 o -1 2 15 1974.83 1973.66 26.90 o -3 3 15 1079.28 1094.98 27.32 o 0 3 15 1079.28 1103.73 17.70 o -2 4 15 841.63 843.18 12.23 o -1 1 16 3.90 14.62 4.77 o 0 2 16 2.35 5.52 0.55 o -2 3 16 1.68 4.22 0.88 o 0 1 17 1223.43 1207.92 35.56 o -2 2 17 884.67 894.59 24.82 o -1 3 17 670.97 673.76 9.25 o 0 0 18 232.83 207.17 6.87 o -1 2 18 164.99 162.98 2.47 o -3 3 18 97.12 112.78 1.71 o 0 3 18 97.12 103.80 2.97 o -1 1 19 1351.35 1332.53 36.29 o 0 2 19 1007.16 1000.77 22.37 o -2 3 19 778.20 796.36 13.59 o 0 1 20 137.17 132.30 3.37 o -2 2 20 104.27 108.82 2.89 o -1 3 20 80.86 86.53 1.45 o 0 0 21 571.40 566.96 19.38 o -1 2 21 434.24 437.44 6.48 o -1 1 22 470.40 459.16 13.00 o 0 2 22 364.65 370.67 12.56 o 0 1 23 504.20 503.80 13.98 o -2 2 23 394.13 401.11 8.65 o 0 0 24 330.47 311.52 10.15 o -1 2 24 257.71 263.00 3.39 o -1 1 25 116.93 119.15 4.14 o