#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:41:11 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181871 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/01/2020109.hkl $ #------------------------------------------------------------------------------ # # 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_2020109 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 14.1069 _cell_length_b 14.1069 _cell_length_c 10.1908 _exptl_crystal_F_000 924.00 _reflns_d_resolution_high 0.8313 _cod_data_source_file eg31883sup4.hkl _cod_data_source_block 3 #BEGIN Tags that were not found in dictionaries: _shelx_title ' NH4_Sb in R-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 301.73 _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+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+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, -z' 'y, -x+y, -z' 'x-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+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' 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 35103.41 35702.25 902.74 o 0 3 0 3072.67 2992.41 110.10 o -2 4 0 9917.69 9770.37 165.94 o -4 5 0 2635.47 2582.55 43.02 o -1 5 0 11042.17 11091.55 378.99 o -3 6 0 25031.16 23622.57 280.88 o 0 6 0 3620.01 3601.17 67.88 o -5 7 0 4814.04 4242.94 267.21 o -2 7 0 25694.51 25378.82 695.40 o -7 8 0 5985.11 5989.25 85.64 o -4 8 0 60448.61 56439.76 697.09 o -1 8 0 2071.51 2022.44 50.13 o -6 9 0 27867.46 28883.20 543.65 o -3 9 0 11062.77 11016.79 294.46 o 0 9 0 237.56 198.98 18.35 o -8 10 0 3669.98 3533.78 74.82 o -5 10 0 12229.28 11371.25 214.10 o -2 10 0 2841.94 2831.19 65.69 o -10 11 0 4580.06 4312.33 158.72 o -7 11 0 3424.69 3367.01 145.77 o -4 11 0 6896.53 6731.26 255.69 o -1 11 0 1756.49 1734.42 49.82 o -9 12 0 400.47 414.99 22.71 o -6 12 0 450.23 512.60 88.28 o -3 12 0 5394.79 5220.04 101.19 o 0 12 0 10665.18 10535.03 221.96 o -11 13 0 4005.54 3743.42 93.75 o -8 13 0 1405.28 1533.54 117.47 o -5 13 0 176.75 214.37 47.62 o -2 13 0 1924.06 2041.38 56.77 o -13 14 0 4984.50 4958.36 118.37 o -10 14 0 214.03 199.07 23.72 o -7 14 0 1947.47 1875.20 48.49 o -4 14 0 100.23 75.16 21.87 o -1 14 0 4704.39 4843.52 128.80 o -12 15 0 1495.02 1521.56 57.97 o -9 15 0 2825.47 2887.04 187.09 o -6 15 0 2196.52 2228.59 82.41 o -3 15 0 1615.11 1686.34 49.24 o -11 16 0 930.56 918.05 75.51 o -8 16 0 4997.53 5323.69 106.53 o -5 16 0 1406.63 1489.44 43.78 o -1 1 1 17846.60 19319.38 462.08 o -3 2 1 48017.84 47468.80 1397.31 o 0 2 1 45802.21 50947.42 780.40 o -5 3 1 6102.20 5945.99 91.28 o -2 3 1 47190.54 47181.15 574.71 o 1 3 1 7688.41 7942.88 154.61 o -7 4 1 22015.91 21057.68 589.75 o -4 4 1 11255.26 11673.65 533.57 o -1 4 1 5880.81 6587.07 171.28 o 2 4 1 9187.91 9562.00 263.30 o -9 5 1 23099.17 22283.50 508.88 o -6 5 1 5752.49 5381.69 131.25 o -3 5 1 5506.17 5286.89 112.84 o 0 5 1 4013.29 4181.00 147.08 o 3 5 1 18975.81 18759.26 298.64 o -11 6 1 8543.90 8087.06 183.98 o -8 6 1 9079.92 8889.71 99.49 o -5 6 1 46250.14 47269.94 1843.73 o -2 6 1 151.59 63.25 10.94 o 1 6 1 10027.41 10033.84 99.72 o 4 6 1 5431.20 5338.36 137.28 o -13 7 1 4173.69 4067.02 88.18 o -10 7 1 3277.71 3119.08 69.62 o -7 7 1 143.60 134.88 11.42 o -4 7 1 32463.29 29872.59 305.82 o -1 7 1 5714.75 5254.61 81.42 o 2 7 1 5124.33 4705.97 78.93 o 5 7 1 10.43 -25.54 25.54 o -15 8 1 2284.91 2387.66 71.21 o -12 8 1 667.38 628.84 26.64 o -9 8 1 318.72 370.31 17.26 o -6 8 1 5872.13 6058.10 82.65 o -3 8 1 21238.65 20934.78 570.39 o 0 8 1 10783.70 10323.44 112.94 o 3 8 1 81.82 142.47 15.40 o 6 8 1 11.56 -30.08 30.08 o -14 9 1 5100.38 5018.50 109.44 o -11 9 1 538.03 512.27 22.34 o -8 9 1 1187.00 1210.02 35.85 o -5 9 1 12345.99 11841.71 235.63 o -2 9 1 14393.05 14168.51 314.21 o 1 9 1 3888.27 3738.00 78.60 o 4 9 1 117.32 114.56 19.06 o 7 9 1 1769.28 1836.89 124.06 o -16 10 1 480.63 528.62 30.15 o -13 10 1 5420.72 5302.46 109.56 o -10 10 1 1602.40 1506.91 42.80 o -7 10 1 1891.18 1872.45 56.06 o -4 10 1 11117.34 11315.10 494.24 o -1 10 1 8188.25 7792.36 112.22 o 2 10 1 1655.76 1672.91 123.79 o 5 10 1 508.87 552.61 28.97 o -15 11 1 306.16 307.98 31.20 o -12 11 1 7260.48 6855.43 118.60 o -9 11 1 2307.82 2226.58 75.93 o -6 11 1 8620.24 8322.69 142.01 o -3 11 1 2491.34 2325.72 63.13 o 0 11 1 5911.70 5673.32 105.29 o 3 11 1 1665.83 1723.94 50.96 o -14 12 1 1508.30 1502.50 48.36 o -11 12 1 3595.37 3507.89 88.61 o -8 12 1 4496.13 4447.91 121.91 o -5 12 1 103.71 109.81 24.64 o -2 12 1 1833.34 1760.29 51.16 o 1 12 1 2198.53 2462.19 88.95 o 4 12 1 978.95 1039.54 75.23 o -13 13 1 2398.61 2393.44 69.91 o -10 13 1 5546.83 5368.11 121.88 o -7 13 1 1676.04 1651.31 53.31 o -4 13 1 83.78 74.93 25.06 o -1 13 1 3811.00 3803.88 95.01 o 2 13 1 1124.89 1234.48 54.65 o -15 14 1 1271.37 1238.79 119.91 o -12 14 1 1437.47 1509.38 61.96 o -9 14 1 2693.51 2891.06 76.93 o -6 14 1 1215.77 1157.22 36.37 o -3 14 1 1836.33 1927.25 55.24 o 0 14 1 1754.70 1769.88 50.45 o -14 15 1 858.90 855.44 112.36 o -11 15 1 368.45 383.94 35.53 o -8 15 1 1777.98 1816.03 49.02 o -5 15 1 803.30 869.22 33.74 o -2 15 1 1227.71 1216.97 48.76 o -10 16 1 672.85 714.55 59.25 o -7 16 1 1571.35 1662.00 79.50 o -4 16 1 662.75 656.94 37.42 o 0 1 2 55449.39 57149.59 1322.90 o -2 2 2 9916.76 9842.65 122.40 o 1 2 2 915.70 861.14 25.25 o -4 3 2 80385.41 77779.33 2850.51 o -1 3 2 21.01 41.95 22.57 o 2 3 2 5938.36 6219.66 153.06 o -6 4 2 35650.54 35837.60 835.14 o -3 4 2 91038.51 85743.37 1457.55 o 0 4 2 223.12 267.28 15.91 o 3 4 2 5697.43 5975.20 97.63 o -8 5 2 3229.58 3198.19 53.57 o -5 5 2 68535.55 69307.63 1530.85 o -2 5 2 20641.97 21914.61 578.91 o 1 5 2 639.62 560.68 101.30 o 4 5 2 5054.51 5343.61 89.34 o -10 6 2 3565.03 3392.92 90.08 o -7 6 2 13512.32 15145.91 350.52 o -4 6 2 7053.73 6501.52 183.30 o -1 6 2 3223.56 3265.26 93.64 o 2 6 2 12756.33 12677.10 136.05 o 5 6 2 1169.59 1101.02 32.65 o -12 7 2 7867.91 7487.24 176.14 o -9 7 2 74.06 92.75 21.64 o -6 7 2 1159.13 1143.69 30.40 o -3 7 2 14120.33 15068.53 221.87 o 0 7 2 20516.16 19406.21 467.78 o 3 7 2 6020.82 5886.70 112.03 o 6 7 2 1669.10 1567.35 43.52 o -14 8 2 2522.81 2405.26 56.96 o -11 8 2 22920.72 21930.29 423.15 o -8 8 2 34.87 22.93 19.34 o -5 8 2 5888.85 5606.28 199.93 o -2 8 2 7661.42 7178.28 197.51 o 1 8 2 24023.43 23018.64 183.17 o 4 8 2 76.51 40.11 29.67 o 7 8 2 2032.53 2154.91 73.28 o -16 9 2 1326.72 1432.41 77.02 o -13 9 2 9283.17 9196.79 189.54 o -10 9 2 243.98 258.85 17.97 o -7 9 2 5956.81 6559.18 267.24 o -4 9 2 3275.17 3258.04 68.41 o -1 9 2 14728.80 14527.95 249.60 o 2 9 2 4156.59 3783.53 168.66 o 5 9 2 449.48 425.75 33.63 o -15 10 2 1659.58 1774.50 52.90 o -12 10 2 4509.37 4620.83 97.33 o -9 10 2 781.31 761.06 42.72 o -6 10 2 7411.36 7087.50 160.23 o -3 10 2 5230.43 5066.70 170.50 o 0 10 2 7306.46 6864.46 110.64 o 3 10 2 157.92 119.66 19.98 o 6 10 2 2075.71 2137.46 104.77 o -14 11 2 1036.24 1013.01 35.24 o -11 11 2 1729.83 1617.16 85.62 o -8 11 2 8101.94 7788.52 253.67 o -5 11 2 282.51 260.19 27.47 o -2 11 2 4948.94 4672.84 95.15 o 1 11 2 3014.57 2963.68 82.66 o 4 11 2 2600.71 2605.65 100.96 o -16 12 2 397.94 398.45 115.19 o -13 12 2 1589.02 1732.41 50.42 o -10 12 2 4968.56 4848.71 103.44 o -7 12 2 8642.66 8151.10 219.82 o -4 12 2 2159.45 2032.09 77.27 o -1 12 2 698.86 679.23 28.50 o 2 12 2 2440.55 2392.70 68.88 o -15 13 2 569.78 595.03 31.23 o -12 13 2 2223.44 2151.31 63.99 o -9 13 2 8781.14 9006.14 222.91 o -6 13 2 605.35 599.97 26.77 o -3 13 2 79.76 86.50 27.20 o 0 13 2 1889.49 1906.80 72.88 o -14 14 2 1086.08 1100.12 39.60 o -11 14 2 1532.41 1631.64 46.85 o -8 14 2 6015.39 5893.02 115.90 o -5 14 2 4.92 -32.10 32.10 o -2 14 2 1634.27 1697.85 66.72 o -13 15 2 445.77 436.96 32.09 o -10 15 2 1428.99 1456.06 67.85 o -7 15 2 1765.70 1792.76 57.04 o -4 15 2 2128.33 2262.83 61.12 o -12 16 2 78.76 89.70 87.81 o -9 16 2 1402.70 1357.23 37.07 o -6 16 2 2395.06 2468.68 137.66 o 0 0 3 90028.55 102188.72 1517.33 o 1 1 3 4701.62 5151.14 212.74 o -1 2 3 10485.06 10733.33 118.43 o 2 2 3 24090.51 26855.33 258.50 o -3 3 3 50052.70 47959.99 593.01 o 0 3 3 13094.78 14023.93 497.78 o 3 3 3 6019.57 6609.97 217.74 o -5 4 3 23354.56 23422.41 574.03 o -2 4 3 12405.60 13219.99 299.04 o 1 4 3 7049.44 7146.82 106.33 o 4 4 3 15.44 85.62 78.49 o -7 5 3 2047.73 1980.57 52.50 o -4 5 3 52816.07 51659.14 937.40 o -1 5 3 3444.84 3513.79 70.43 o 2 5 3 2750.03 2986.85 60.91 o 5 5 3 977.65 1028.11 33.86 o -9 6 3 2615.73 2510.21 58.94 o -6 6 3 13839.93 15048.89 152.73 o -3 6 3 1937.78 1981.52 79.31 o 0 6 3 12463.88 12556.44 120.11 o 3 6 3 755.67 776.61 24.09 o 6 6 3 5449.22 5598.54 110.24 o -11 7 3 3576.35 3587.82 71.67 o -8 7 3 3105.52 3034.66 126.41 o -5 7 3 23857.73 24145.79 451.64 o -2 7 3 1593.03 1570.05 41.19 o 1 7 3 16675.15 16636.67 151.71 o 4 7 3 742.38 732.73 27.18 o 7 7 3 1925.31 1961.50 57.37 o -13 8 3 9686.34 9351.74 167.76 o -10 8 3 4718.18 4710.12 152.56 o -7 8 3 1143.65 1091.84 31.90 o -4 8 3 1074.96 1076.96 29.57 o -1 8 3 22655.58 22451.47 398.73 o 2 8 3 4143.63 3995.68 88.07 o 5 8 3 1126.06 1028.34 35.01 o 8 8 3 65.89 -49.91 49.91 o -15 9 3 1128.12 1101.10 41.48 o -12 9 3 3432.78 3552.55 99.37 o -9 9 3 5549.86 5609.77 98.91 o -6 9 3 267.52 345.92 25.86 o -3 9 3 2639.79 2781.26 87.38 o 0 9 3 18052.75 17602.54 541.94 o 3 9 3 3456.10 3287.67 84.02 o 6 9 3 242.23 213.47 26.80 o -14 10 3 4480.62 4589.42 170.84 o -11 10 3 3403.95 3231.83 83.04 o -8 10 3 3914.69 3885.31 136.66 o -5 10 3 1408.89 1490.77 50.93 o -2 10 3 4871.10 4713.52 110.85 o 1 10 3 1433.76 1269.99 36.15 o 4 10 3 3597.92 3626.88 97.97 o -16 11 3 229.34 220.00 48.15 o -13 11 3 2143.58 2177.61 63.06 o -10 11 3 2806.47 2991.61 101.80 o -7 11 3 8234.30 7625.64 265.43 o -4 11 3 398.15 401.31 22.47 o -1 11 3 4748.31 4416.41 105.14 o 2 11 3 743.13 668.57 31.21 o 5 11 3 1418.69 1417.24 107.64 o -15 12 3 175.68 161.93 29.18 o -12 12 3 19.35 24.16 30.84 o -9 12 3 8016.66 8127.48 263.68 o -6 12 3 6455.63 6232.69 367.66 o -3 12 3 162.52 148.87 21.82 o 0 12 3 4.80 -21.64 39.41 o 3 12 3 920.61 1002.19 38.68 o -14 13 3 3.74 16.08 27.00 o -11 13 3 764.23 788.45 32.33 o -8 13 3 6242.13 6154.50 134.98 o -5 13 3 2235.65 2097.22 62.50 o -2 13 3 1306.62 1263.54 37.24 o 1 13 3 15.60 28.27 37.01 o -13 14 3 12.84 3.15 34.31 o -10 14 3 3199.63 3225.29 142.63 o -7 14 3 1742.55 1657.09 64.53 o -4 14 3 3285.36 3280.16 86.48 o -1 14 3 138.91 106.45 27.70 o -12 15 3 492.43 556.89 45.13 o -9 15 3 1078.42 1142.82 33.44 o -6 15 3 718.79 784.30 37.69 o -3 15 3 1539.22 1615.56 50.29 o -11 16 3 554.98 537.25 107.64 o -8 16 3 8.98 23.52 35.80 o -5 16 3 1091.18 1098.10 152.96 o -1 1 4 1311.60 1522.37 64.17 o -3 2 4 7657.75 7842.57 107.94 o 0 2 4 1123.25 1018.50 42.33 o -5 3 4 15758.19 17405.16 141.85 o -2 3 4 8199.42 8501.20 272.16 o 1 3 4 25676.17 26358.18 981.65 o -7 4 4 6.09 97.75 49.97 o -4 4 4 28852.77 29621.81 568.26 o -1 4 4 34932.90 35653.84 1040.63 o 2 4 4 10503.83 10848.19 115.99 o -9 5 4 761.25 758.91 25.03 o -6 5 4 18652.30 19403.16 309.64 o -3 5 4 20496.83 22271.91 677.26 o 0 5 4 28826.76 29153.89 411.91 o 3 5 4 35.76 97.19 19.35 o -11 6 4 2166.25 2242.75 80.72 o -8 6 4 1909.03 1875.62 69.37 o -5 6 4 102.28 64.11 13.35 o -2 6 4 17418.17 17990.20 214.18 o 1 6 4 10372.05 10194.77 268.78 o 4 6 4 1217.42 1276.91 35.08 o -13 7 4 1748.60 1735.50 83.25 o -10 7 4 4877.26 4765.77 89.38 o -7 7 4 16401.29 17190.17 328.02 o -4 7 4 181.56 296.01 87.35 o -1 7 4 6706.98 6783.06 97.07 o 2 7 4 4367.31 4335.86 88.77 o 5 7 4 6997.45 7069.92 128.71 o -15 8 4 221.10 213.15 27.11 o -12 8 4 8034.61 7826.69 113.82 o -9 8 4 7718.99 8197.59 246.13 o -6 8 4 2754.22 2894.50 95.40 o -3 8 4 93.98 118.45 15.05 o 0 8 4 5715.99 5475.95 159.25 o 3 8 4 7181.07 7147.45 278.66 o 6 8 4 4270.83 4212.77 110.37 o -14 9 4 719.24 751.94 28.61 o -11 9 4 7551.20 7649.73 250.41 o -8 9 4 14703.27 15010.07 400.33 o -5 9 4 297.41 298.85 19.12 o -2 9 4 2423.40 2458.00 119.45 o 1 9 4 6218.64 6002.11 111.11 o 4 9 4 2365.21 2314.42 62.67 o -13 10 4 813.41 951.25 35.93 o -10 10 4 3112.66 3212.47 85.35 o -7 10 4 6963.19 6986.75 96.56 o -4 10 4 212.87 216.59 19.17 o -1 10 4 2809.93 2636.21 155.78 o 2 10 4 1280.33 1135.66 37.99 o 5 10 4 2637.83 2669.78 75.79 o -15 11 4 1422.08 1587.39 47.04 o -12 11 4 31.48 30.10 24.88 o -9 11 4 4001.79 3971.01 154.16 o -6 11 4 947.91 946.39 31.04 o -3 11 4 12870.73 12489.33 361.74 o 0 11 4 267.01 210.02 22.61 o 3 11 4 1095.90 1147.16 39.20 o -14 12 4 528.04 529.96 31.40 o -11 12 4 233.28 217.84 23.36 o -8 12 4 4039.30 4042.48 190.80 o -5 12 4 5527.29 5631.09 116.37 o -2 12 4 1412.22 1386.64 43.44 o 1 12 4 342.25 318.60 26.63 o -13 13 4 104.18 82.11 29.24 o -10 13 4 1850.65 2021.75 62.04 o -7 13 4 3314.77 3157.36 177.59 o -4 13 4 5323.34 5150.54 151.76 o -1 13 4 31.74 24.08 34.47 o -12 14 4 280.97 302.01 25.54 o -9 14 4 1514.27 1555.07 60.92 o -6 14 4 1826.97 1886.20 72.48 o -3 14 4 1170.86 1170.92 40.26 o -11 15 4 970.09 1130.71 41.32 o -8 15 4 469.67 512.30 31.43 o -5 15 4 1775.96 1724.22 58.34 o 0 1 5 75.30 128.43 34.28 o -2 2 5 5713.53 6331.53 116.23 o 1 2 5 26531.97 27463.76 270.52 o -4 3 5 1313.76 1407.51 57.10 o -1 3 5 24732.89 24890.69 361.89 o 2 3 5 16089.78 16775.54 423.73 o -6 4 5 489.38 660.56 94.72 o -3 4 5 379.07 382.11 15.19 o 0 4 5 46676.50 47490.23 1550.92 o 3 4 5 1774.75 1774.31 49.34 o -8 5 5 3482.21 3716.07 80.46 o -5 5 5 302.04 238.96 46.08 o -2 5 5 5977.70 6230.49 128.03 o 1 5 5 11516.51 10946.40 192.58 o 4 5 5 1655.19 1597.63 48.51 o -10 6 5 2381.38 2305.26 65.59 o -7 6 5 2116.22 1933.05 70.05 o -4 6 5 8374.54 8986.98 372.57 o -1 6 5 15256.81 15234.48 213.24 o 2 6 5 1384.11 1437.98 41.95 o 5 6 5 3838.75 4067.72 97.20 o -12 7 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