#------------------------------------------------------------------------------ #$Date: 2016-04-06 17:07:28 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181906 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/06/2240698.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_2240698 _cell_angle_alpha 90.000 _cell_angle_beta 100.068 _cell_angle_gamma 90.000 _cell_length_a 24.7827 _cell_length_b 8.9961 _cell_length_c 13.0894 _exptl_crystal_F_000 1360.00 _reflns_d_resolution_high 0.7698 _cod_data_source_file zl2623salt5sup6.hkl _cod_data_source_block salt5 #BEGIN Tags that were not found in dictionaries: _shelx_title ' User-defined' _shelx_refln_list_code 4 _shelx_f_calc_maximum 527.94 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' 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 4 0 0 4726.94 4599.80 75.60 o 6 0 0 98289.84 77609.76 2088.50 o 8 0 0 6928.42 6927.05 161.57 o 10 0 0 47315.24 45757.89 1450.08 o 12 0 0 37568.65 38141.24 1326.35 o 14 0 0 4162.95 5300.23 201.73 o 16 0 0 23522.49 26478.64 1064.19 o 18 0 0 14396.28 16278.88 801.10 o 20 0 0 2575.65 3079.77 230.51 o 22 0 0 7154.52 8135.97 428.82 o 24 0 0 46.47 -43.49 75.97 o 26 0 0 231.42 320.55 94.39 o 28 0 0 1805.33 2282.55 261.24 o 30 0 0 769.53 1284.99 219.41 o 3 1 0 254.37 295.00 10.58 o 5 1 0 5930.77 5948.27 75.20 o 7 1 0 31660.74 29858.98 498.64 o 9 1 0 177.66 210.04 37.52 o 11 1 0 12895.13 12320.42 262.09 o 13 1 0 417.02 642.86 57.70 o 15 1 0 2993.22 3145.65 164.76 o 17 1 0 6309.84 6333.82 213.22 o 19 1 0 596.67 617.57 115.95 o 21 1 0 1770.43 1846.89 87.75 o 23 1 0 7877.46 7993.46 361.49 o 25 1 0 1025.11 1061.44 105.02 o 27 1 0 2139.43 2476.94 170.89 o 29 1 0 1682.36 1743.74 156.11 o 31 1 0 1.68 59.99 91.89 o 0 2 0 54724.63 52829.29 323.90 o 2 2 0 2014.39 2026.22 10.92 o 4 2 0 945.00 928.98 21.53 o 6 2 0 2951.07 2899.22 38.04 o 8 2 0 3485.31 3681.05 42.45 o 10 2 0 4741.50 4638.46 192.03 o 12 2 0 484.06 324.73 34.90 o 14 2 0 1233.89 1337.92 37.76 o 16 2 0 2100.91 2021.02 52.76 o 18 2 0 3344.13 3390.48 129.84 o 20 2 0 11.78 241.46 135.09 o 22 2 0 2775.29 2794.55 114.73 o 24 2 0 4.40 -0.96 52.16 o 26 2 0 83.93 97.46 125.20 o 28 2 0 969.02 1470.85 204.88 o 30 2 0 4.79 94.95 109.57 o 1 3 0 6486.14 6122.88 53.15 o 3 3 0 15609.20 16273.58 168.22 o 5 3 0 21270.20 21192.27 235.88 o 7 3 0 21.27 32.85 16.34 o 9 3 0 2627.79 2872.49 43.74 o 11 3 0 1397.17 1260.25 66.21 o 13 3 0 680.88 660.43 40.74 o 15 3 0 338.81 336.91 29.65 o 17 3 0 3485.05 3316.64 84.88 o 19 3 0 2359.48 2224.34 86.92 o 21 3 0 256.55 276.97 34.55 o 23 3 0 1103.36 1091.53 56.40 o 25 3 0 238.56 275.67 72.78 o 27 3 0 941.30 1202.91 305.15 o 29 3 0 68.59 94.44 74.29 o 0 4 0 25197.41 22934.04 771.08 o 2 4 0 3682.27 3259.48 91.98 o 4 4 0 2293.65 2156.01 35.39 o 6 4 0 20055.18 19318.23 260.57 o 8 4 0 619.17 536.57 17.33 o 10 4 0 3012.21 3094.20 52.73 o 12 4 0 6900.25 7069.45 118.48 o 14 4 0 94.03 70.71 22.86 o 16 4 0 2133.75 1927.57 82.10 o 18 4 0 210.33 245.90 38.07 o 20 4 0 2996.39 2987.33 153.86 o 22 4 0 3150.71 3226.07 112.94 o 24 4 0 2944.42 2721.09 177.37 o 26 4 0 147.18 37.53 60.11 o 28 4 0 564.43 511.93 152.46 o 1 5 0 27017.51 27194.57 508.96 o 3 5 0 315.52 382.67 31.51 o 5 5 0 43175.46 43919.64 728.95 o 7 5 0 4322.64 4034.29 109.65 o 9 5 0 491.95 425.66 40.46 o 11 5 0 13716.79 12683.80 200.26 o 13 5 0 3741.59 3814.00 80.46 o 15 5 0 7264.00 6763.38 134.57 o 17 5 0 26271.30 24366.62 945.92 o 19 5 0 755.28 743.34 90.45 o 21 5 0 2021.15 2128.87 164.74 o 23 5 0 5175.35 5284.67 244.31 o 25 5 0 64.79 -26.24 52.39 o 27 5 0 2848.50 3344.61 332.12 o 0 6 0 9211.26 8620.50 286.50 o 2 6 0 8553.62 8949.32 296.63 o 4 6 0 1509.27 1236.75 50.81 o 6 6 0 13898.76 13065.58 228.41 o 8 6 0 2969.00 3032.54 71.75 o 10 6 0 11654.92 11297.91 291.87 o 12 6 0 7086.63 7003.36 207.01 o 14 6 0 12.17 -38.50 38.50 o 16 6 0 782.11 943.89 74.11 o 18 6 0 1382.45 1521.16 98.45 o 20 6 0 11.27 89.09 48.90 o 22 6 0 1484.61 1561.47 102.25 o 24 6 0 809.61 900.30 181.79 o 26 6 0 94.78 167.40 109.75 o 1 7 0 2589.66 2707.84 104.00 o 3 7 0 435.78 409.57 24.79 o 5 7 0 3470.45 3455.28 79.92 o 7 7 0 40.88 38.83 23.85 o 9 7 0 53.29 -27.83 35.45 o 11 7 0 1480.89 1541.11 86.89 o 13 7 0 1748.36 1978.92 145.24 o 15 7 0 5.79 0.87 74.22 o 17 7 0 4896.90 4507.34 390.65 o 19 7 0 2.07 114.03 46.49 o 21 7 0 6.91 49.85 55.10 o 23 7 0 268.02 276.60 64.19 o 25 7 0 22.83 -50.34 110.12 o 0 8 0 7695.03 8178.44 383.29 o 2 8 0 2556.64 2614.05 122.83 o 4 8 0 86.16 125.05 44.31 o 6 8 0 416.11 594.67 80.00 o 8 8 0 9.51 -12.81 25.78 o 10 8 0 63.27 19.28 38.22 o 12 8 0 1095.19 850.54 96.15 o 14 8 0 101.54 237.56 136.45 o 16 8 0 101.62 399.98 246.85 o 18 8 0 649.76 626.40 112.71 o 20 8 0 76.30 102.06 62.28 o 22 8 0 229.85 221.95 133.90 o 1 9 0 1129.71 1174.48 81.07 o 3 9 0 331.32 367.71 54.47 o 5 9 0 2569.51 2565.28 115.35 o 7 9 0 3057.92 3333.19 144.99 o 9 9 0 131.78 186.19 87.54 o 11 9 0 1044.88 1319.60 153.89 o 13 9 0 1110.10 1192.54 149.63 o 15 9 0 1351.67 1039.30 119.19 o 17 9 0 1595.40 1669.30 153.71 o 19 9 0 227.04 214.04 83.10 o 0 10 0 8518.04 8800.02 431.41 o 2 10 0 1352.02 1387.10 87.80 o 4 10 0 2457.70 2528.04 130.85 o 6 10 0 5001.45 5358.72 243.85 o 8 10 0 579.62 711.69 227.18 o 10 10 0 3237.90 3327.59 230.88 o 12 10 0 2850.19 3158.98 277.34 o 14 10 0 42.59 -80.51 80.51 o 16 10 0 1112.39 990.72 161.76 o 1 11 0 1022.94 975.21 80.79 o 3 11 0 39.55 67.75 62.37 o 5 11 0 3100.84 3176.88 168.35 o 7 11 0 878.53 1426.48 291.13 o 9 11 0 825.28 930.47 138.44 o -31 1 1 350.89 407.17 104.75 o -29 1 1 1798.58 1699.33 148.01 o -27 1 1 1.41 -28.17 61.90 o -25 1 1 1265.61 1439.45 123.75 o -23 1 1 3539.02 3509.89 167.65 o -21 1 1 405.36 489.61 75.10 o -19 1 1 1924.06 1860.17 58.93 o -17 1 1 700.53 685.56 83.28 o -15 1 1 84.03 64.85 15.42 o -13 1 1 7851.84 7084.23 291.72 o -11 1 1 1710.76 1440.79 43.59 o -9 1 1 12631.29 12211.42 124.69 o -7 1 1 26772.62 26279.86 263.27 o -5 1 1 366.41 422.77 11.22 o -3 1 1 722.14 693.01 8.68 o 3 1 1 2022.17 2388.79 75.09 o 5 1 1 8978.77 9149.90 197.57 o 7 1 1 799.44 824.34 25.55 o 9 1 1 15985.90 15477.95 276.28 o 11 1 1 166.12 332.47 60.10 o 13 1 1 1463.57 1675.97 199.00 o 15 1 1 10857.51 11651.56 314.35 o 17 1 1 5086.15 5083.99 169.08 o 19 1 1 18.00 -54.91 70.14 o 21 1 1 6583.09 7222.65 283.91 o 23 1 1 2742.84 3406.29 179.91 o 25 1 1 304.11 454.23 96.01 o 27 1 1 1224.49 1390.65 120.58 o 29 1 1 233.77 335.70 120.99 o 31 1 1 320.34 555.12 264.57 o -30 2 1 404.47 492.95 104.47 o -28 2 1 1553.75 1694.83 135.57 o -26 2 1 799.34 657.20 91.37 o -24 2 1 2245.10 2066.37 143.84 o -22 2 1 4515.54 4679.45 116.95 o -20 2 1 49.65 58.69 23.48 o -18 2 1 5477.26 5189.80 157.32 o -16 2 1 39.94 97.10 18.40 o -14 2 1 11533.00 11005.02 408.40 o -12 2 1 11879.73 10994.54 367.74 o -10 2 1 552.00 629.67 20.48 o -8 2 1 14506.53 13805.31 154.92 o -6 2 1 47873.39 46178.58 432.01 o -4 2 1 160.15 204.16 15.97 o -2 2 1 131591.81 120221.02 1153.20 o 0 2 1 25724.20 25049.40 126.09 o 2 2 1 8689.58 8746.08 158.20 o 4 2 1 108348.34 100131.28 2873.27 o 6 2 1 113.48 135.38 28.86 o 8 2 1 460.03 341.25 80.51 o 10 2 1 33360.87 32501.48 679.36 o 12 2 1 6750.11 6992.64 318.52 o 14 2 1 13856.46 13827.83 653.92 o 16 2 1 18896.03 20413.05 987.38 o 18 2 1 18.60 64.70 42.96 o 20 2 1 3149.27 3744.66 101.36 o 22 2 1 4513.35 5140.48 207.25 o 24 2 1 116.93 191.82 63.67 o 26 2 1 1222.66 1527.72 125.65 o 28 2 1 763.42 763.34 109.07 o 30 2 1 73.46 9.00 107.67 o -29 3 1 5096.01 6072.33 331.97 o -27 3 1 2.16 41.21 71.06 o -25 3 1 1471.67 1596.96 124.73 o -23 3 1 6189.55 6339.42 164.22 o -21 3 1 591.04 644.55 77.81 o -19 3 1 21468.71 20852.41 876.19 o -17 3 1 15222.18 14618.37 563.35 o -15 3 1 181.42 277.01 25.99 o -13 3 1 29631.37 29422.39 714.66 o -11 3 1 14287.30 14020.35 203.07 o -9 3 1 17876.81 18619.51 245.55 o -7 3 1 75161.97 73467.80 890.94 o -5 3 1 21592.53 21876.41 238.15 o -3 3 1 9503.14 8788.08 90.13 o -1 3 1 78273.22 75229.57 837.44 o 1 3 1 3581.91 3228.37 66.57 o 3 3 1 1562.44 1443.30 23.11 o 5 3 1 21078.00 19881.48 295.86 o 7 3 1 3738.21 3612.15 88.53 o 9 3 1 32883.57 32952.25 509.18 o 11 3 1 6001.63 5066.69 91.04 o 13 3 1 729.09 800.44 35.01 o 15 3 1 16032.43 16511.90 346.19 o 17 3 1 2344.51 2436.32 100.48 o 19 3 1 1114.30 1353.13 64.60 o 21 3 1 8314.19 9091.37 229.50 o 23 3 1 543.17 642.36 56.37 o 25 3 1 832.93 1105.53 240.04 o 27 3 1 2816.24 2685.65 167.36 o 29 3 1 212.66 132.06 69.06 o -30 4 1 451.07 586.23 153.98 o -28 4 1 213.15 215.83 101.79 o -26 4 1 112.49 300.48 269.61 o -24 4 1 2630.64 2298.35 138.48 o -22 4 1 33.15 23.30 29.08 o -20 4 1 110.28 103.10 43.62 o -18 4 1 1196.09 1163.52 89.48 o -16 4 1 165.02 271.92 29.15 o -14 4 1 2050.46 2104.26 55.08 o -12 4 1 7473.01 7442.37 173.28 o -10 4 1 248.47 332.11 18.88 o -8 4 1 2498.04 2200.16 33.61 o -6 4 1 6669.95 6504.82 86.18 o -4 4 1 5212.78 5821.38 133.75 o -2 4 1 3642.39 3456.51 67.49 o 0 4 1 6303.21 6435.45 67.42 o 2 4 1 12.24 15.74 10.27 o 4 4 1 17148.14 17309.92 247.93 o 6 4 1 7049.91 6942.21 153.43 o 8 4 1 828.83 649.71 18.93 o 10 4 1 5498.13 5115.66 121.12 o 12 4 1 2833.70 2840.18 60.87 o 14 4 1 660.46 671.26 48.72 o 16 4 1 3351.52 3222.89 204.47 o 18 4 1 407.46 443.83 42.27 o 20 4 1 417.90 471.28 45.87 o 22 4 1 3426.85 3424.46 125.62 o 24 4 1 2.05 9.60 34.61 o 26 4 1 983.78 1217.57 345.54 o 28 4 1 13.74 -53.10 59.28 o -27 5 1 332.57 681.82 140.47 o -25 5 1 6.82 81.79 85.00 o -23 5 1 4.43 -19.90 54.42 o -21 5 1 485.89 453.12 43.94 o -19 5 1 304.15 261.02 36.63 o -17 5 1 39.59 9.02 24.87 o -15 5 1 42.81 85.33 23.74 o -13 5 1 155.21 175.01 44.37 o -11 5 1 102.55 136.60 32.46 o -9 5 1 406.61 425.37 38.77 o -7 5 1 1907.11 1999.02 26.84 o -5 5 1 662.61 731.89 12.80 o -3 5 1 498.70 475.19 36.23 o -1 5 1 257.86 252.66 23.91 o 1 5 1 1227.54 1277.00 32.14 o 3 5 1 1260.97 1205.56 63.43 o 5 5 1 2499.98 2468.64 103.06 o 7 5 1 382.52 409.43 44.56 o 9 5 1 7.94 86.73 89.07 o 11 5 1 1422.45 1254.79 58.57 o 13 5 1 88.82 204.50 43.03 o 15 5 1 1737.14 1543.28 59.66 o 17 5 1 20.69 -8.67 33.76 o 19 5 1 28.68 8.48 30.46 o 21 5 1 326.81 367.29 45.85 o 23 5 1 175.11 167.04 62.60 o 25 5 1 45.77 97.79 56.09 o 27 5 1 202.26 283.91 144.27 o -26 6 1 465.25 556.34 153.43 o -24 6 1 1019.31 1177.48 108.04 o -22 6 1 212.68 113.00 51.05 o -20 6 1 314.66 346.61 65.42 o -18 6 1 759.42 916.57 135.61 o -16 6 1 17.44 68.30 41.82 o -14 6 1 3028.31 2853.62 117.36 o -12 6 1 1734.23 1610.44 70.97 o -10 6 1 8.51 12.54 21.72 o -8 6 1 6084.37 5931.07 107.90 o -6 6 1 4315.27 4339.80 83.59 o -4 6 1 7.81 11.32 14.00 o -2 6 1 10199.78 10468.97 227.97 o 0 6 1 10454.37 9439.85 416.64 o 2 6 1 588.23 548.50 23.22 o 4 6 1 4015.26 3999.10 115.94 o 6 6 1 1405.62 1387.77 90.18 o 8 6 1 658.54 522.51 40.19 o 10 6 1 7610.84 7249.20 210.87 o 12 6 1 770.86 738.58 128.81 o 14 6 1 1476.30 1668.59 86.04 o 16 6 1 3972.85 3761.65 148.93 o 18 6 1 187.57 189.28 50.90 o 20 6 1 971.81 1090.48 168.97 o 22 6 1 747.56 843.91 96.20 o 24 6 1 27.24 20.89 56.16 o 26 6 1 936.72 1201.80 214.60 o -25 7 1 357.71 470.46 143.34 o -23 7 1 2526.87 2703.05 144.23 o -21 7 1 125.90 161.64 60.47 o -19 7 1 3229.94 3184.89 159.24 o -17 7 1 1764.88 1782.91 150.47 o -15 7 1 490.57 662.19 188.92 o -13 7 1 6274.94 5856.57 194.11 o -11 7 1 2469.20 2498.33 78.18 o -9 7 1 1950.63 1941.79 69.74 o -7 7 1 7862.16 7893.79 152.83 o -5 7 1 5517.22 5413.71 195.16 o -3 7 1 1477.57 1612.15 65.16 o -1 7 1 9706.46 9997.44 227.58 o 1 7 1 704.65 683.52 45.40 o 3 7 1 7798.41 7218.61 297.86 o 5 7 1 6894.06 6931.69 217.22 o 7 7 1 104.87 174.73 50.02 o 9 7 1 3931.58 4103.33 135.15 o 11 7 1 2686.33 2799.45 120.49 o 13 7 1 1199.57 1065.48 87.03 o 15 7 1 8573.49 8668.57 298.45 o 17 7 1 3463.50 3677.69 205.44 o 19 7 1 1024.42 1209.17 106.77 o 21 7 1 4392.66 5023.52 256.19 o 23 7 1 924.19 1124.53 95.75 o -22 8 1 203.80 192.79 277.06 o -20 8 1 273.32 360.82 61.80 o -18 8 1 4454.27 4117.02 186.03 o -16 8 1 947.84 845.85 74.01 o -14 8 1 2543.72 2372.88 121.97 o -12 8 1 9661.22 9157.77 284.22 o -10 8 1 2.14 47.11 35.20 o -8 8 1 10648.95 10083.51 280.45 o -6 8 1 9119.38 9332.89 271.65 o -4 8 1 3999.74 3851.51 128.71 o -2 8 1 12988.43 13427.43 403.37 o 0 8 1 10298.24 10335.16 281.41 o 2 8 1 680.79 657.88 59.22 o 4 8 1 15134.46 15495.06 439.45 o 6 8 1 3973.57 3810.82 115.91 o 8 8 1 7373.50 6471.66 244.76 o 10 8 1 11147.11 10555.64 352.48 o 12 8 1 774.32 742.22 72.16 o 14 8 1 1886.66 1836.34 108.12 o 16 8 1 3243.57 3237.46 275.35 o 18 8 1 120.58 168.67 68.49 o 20 8 1 871.83 992.69 87.07 o 22 8 1 1028.70 1258.29 148.94 o -19 9 1 1651.47 1596.29 147.97 o -17 9 1 442.33 366.91 84.67 o -15 9 1 1.87 -68.57 68.57 o -13 9 1 1581.70 1291.83 154.35 o -11 9 1 940.68 920.85 134.92 o -9 9 1 9.69 -27.71 44.85 o -7 9 1 714.99 628.20 63.52 o -5 9 1 1659.03 1501.06 86.96 o -3 9 1 40.92 23.33 74.22 o -1 9 1 3798.33 3801.31 144.89 o 1 9 1 17.01 243.55 159.72 o 3 9 1 303.97 370.53 51.78 o 5 9 1 2378.59 2612.30 123.45 o 7 9 1 155.81 142.05 71.81 o 9 9 1 1150.65 1441.65 163.24 o 11 9 1 1408.30 1461.83 169.72 o 13 9 1 209.98 220.52 79.31 o 15 9 1 1636.15 1901.38 201.83 o 17 9 1 404.71 569.57 122.24 o 19 9 1 251.92 224.41 106.97 o -16 10 1 9.60 -31.19 73.29 o -14 10 1 2.29 1686.70 197.75 o -12 10 1 426.19 692.19 112.06 o -10 10 1 332.45 477.55 189.66 o -8 10 1 14.31 48.35 48.81 o -6 10 1 131.47 191.92 51.83 o -4 10 1 5.20 -5.31 41.74 o -2 10 1 542.35 681.13 64.73 o 0 10 1 57.20 68.27 50.58 o 2 10 1 49.20 -6.61 53.56 o 4 10 1 406.05 384.43 62.81 o 6 10 1 3.03 -5.92 67.46 o 8 10 1 0.49 -78.01 78.01 o 10 10 1 83.24 30.72 89.58 o 12 10 1 74.57 105.31 81.71 o 14 10 1 0.63 73.94 99.66 o -9 11 1 472.27 454.27 73.34 o -7 11 1 1293.61 1440.65 118.56 o -5 11 1 743.80 842.11 109.47 o -3 11 1 371.50 491.05 159.67 o -1 11 1 1105.77 1182.93 160.09 o 1 11 1 721.18 552.26 90.64 o 3 11 1 275.48 354.14 121.64 o 5 11 1 61.06 41.73 79.95 o 7 11 1 3.25 28.04 99.57 o 9 11 1 402.26 323.70 131.50 o -32 0 2 1488.95 1558.53 238.10 o -30 0 2 2020.66 2328.63 238.10 o -28 0 2 17.63 -95.59 95.59 o -26 0 2 1614.46 1629.23 216.63 o -24 0 2 18862.49 20030.47 1208.92 o -22 0 2 1949.28 2029.55 196.64 o -20 0 2 10750.44 10586.20 496.75 o -18 0 2 10279.80 9755.39 385.05 o -16 0 2 6131.06 5151.70 125.30 o -14 0 2 17089.67 14177.40 223.85 o -12 0 2 159.82 79.95 31.74 o -10 0 2 8309.56 7466.96 324.02 o -8 0 2 77696.31 72084.39 1990.59 o -6 0 2 61401.12 59127.09 1307.47 o -4 0 2 42497.78 40511.89 663.13 o -2 0 2 30293.75 31878.90 437.06 o 0 0 2 5988.28 6392.08 65.79 o 2 0 2 32100.95 31980.96 430.40 o 4 0 2 903.80 941.11 26.93 o 6 0 2 4234.71 4005.06 75.14 o 8 0 2 59011.26 56758.56 1595.73 o 10 0 2 28827.68 29570.90 832.47 o 12 0 2 43.62 279.10 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