#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:35:31 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181869 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/99/2019940.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_2019940 _cell_angle_alpha 87.976(2) _cell_angle_beta 87.124(2) _cell_angle_gamma 84.077(3) _cell_length_a 3.8301(2) _cell_length_b 11.7321(5) _cell_length_c 16.9034(7) _exptl_crystal_F_000 376.00 _reflns_d_resolution_high 0.8406 _cod_data_source_file fa3363niclosamide_acetonitrilesup4.hkl _cod_data_source_block niclosamide_acetonitrile #BEGIN Tags that were not found in dictionaries: _shelx_title ' is1409 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 224.96 _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' 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 0 0 7.11 4.64 1.29 o 2 0 0 64.73 70.46 3.82 o 3 0 0 107.11 107.56 22.89 o 4 0 0 26.84 22.95 87.59 o -4 1 0 53.86 41.28 9.42 o -3 1 0 112.35 95.51 20.94 o -2 1 0 307.45 267.59 11.48 o -1 1 0 1432.70 1412.77 34.20 o 1 1 0 340.65 289.60 20.76 o 2 1 0 966.17 970.41 78.98 o 3 1 0 2.71 28.66 10.82 o 4 1 0 607.21 571.93 31.35 o -4 2 0 11.59 12.33 6.18 o -3 2 0 52.35 49.11 30.33 o -2 2 0 114.04 102.29 14.59 o -1 2 0 23.79 22.49 5.55 o 1 2 0 1769.24 1544.93 56.03 o 2 2 0 1002.38 956.89 32.22 o 3 2 0 15.63 19.92 4.28 o 4 2 0 137.34 137.42 14.49 o -4 3 0 311.14 309.33 18.36 o -3 3 0 1.43 26.00 24.72 o -2 3 0 755.02 697.71 37.94 o -1 3 0 1291.13 1234.33 51.60 o 0 3 0 2616.38 2946.23 121.67 o 1 3 0 51.80 39.79 2.35 o 2 3 0 19.36 20.29 2.08 o 3 3 0 56.83 60.16 11.40 o 4 3 0 4.84 13.17 8.39 o -4 4 0 103.72 116.53 10.85 o -3 4 0 52.89 62.93 14.66 o -2 4 0 9.31 20.74 8.43 o -1 4 0 42.05 36.74 7.12 o 0 4 0 711.54 915.32 42.33 o 1 4 0 1.99 3.17 2.75 o 2 4 0 1390.92 1123.24 96.56 o 3 4 0 330.78 272.63 72.72 o 4 4 0 0.14 6.60 8.15 o -4 5 0 7.81 3.00 5.30 o -3 5 0 534.57 655.61 28.18 o -2 5 0 149.00 126.83 28.43 o -1 5 0 54.20 49.86 7.73 o 0 5 0 3098.05 3936.12 196.91 o 1 5 0 2732.92 2518.02 332.33 o 2 5 0 251.06 260.90 11.37 o 3 5 0 3.59 5.72 12.54 o 4 5 0 10.00 11.98 8.52 o -3 6 0 86.59 70.21 23.94 o -2 6 0 216.15 215.85 22.83 o -1 6 0 486.44 295.40 98.66 o 0 6 0 10.15 28.15 10.70 o 1 6 0 1024.83 963.96 119.50 o 2 6 0 93.00 96.79 21.12 o 3 6 0 182.05 154.55 22.60 o 4 6 0 48.65 58.78 10.17 o -3 7 0 112.74 150.49 20.26 o -2 7 0 135.24 83.56 22.23 o -1 7 0 22.66 28.70 10.24 o 0 7 0 196.33 299.34 34.35 o 1 7 0 271.04 241.57 23.79 o 2 7 0 34.07 35.75 31.02 o 3 7 0 420.72 490.45 110.82 o 4 7 0 3.54 3.57 15.36 o -3 8 0 328.86 240.30 32.91 o -2 8 0 157.68 142.15 21.26 o -1 8 0 1222.27 1508.23 96.60 o 0 8 0 616.29 701.89 213.19 o 1 8 0 164.24 165.48 34.08 o 2 8 0 62.12 38.95 18.73 o 3 8 0 12.19 43.37 72.06 o -3 9 0 47.93 48.03 22.04 o -2 9 0 5.31 59.37 45.12 o -1 9 0 179.59 179.73 33.02 o 0 9 0 451.24 746.57 92.46 o 1 9 0 362.02 246.93 34.29 o 2 9 0 558.97 452.21 122.79 o 3 9 0 154.75 176.81 128.89 o -2 10 0 1197.83 517.53 708.19 o -1 10 0 931.54 1102.74 72.40 o 0 10 0 162.30 172.57 32.34 o 1 10 0 389.72 292.85 41.67 o 2 10 0 26.12 45.99 21.30 o 3 10 0 7.49 107.13 34.77 o -1 11 0 1157.40 1117.80 87.30 o 0 11 0 38.53 61.09 67.66 o 1 11 0 0.95 1.21 8.28 o 2 11 0 2.72 1.22 8.01 o 3 11 0 80.96 98.85 14.59 o -1 12 0 4.29 3.74 17.41 o 0 12 0 2.35 57.97 99.10 o 1 12 0 25.89 19.23 13.04 o 2 12 0 267.01 268.21 20.16 o -1 13 0 7.95 11.30 14.76 o 0 13 0 320.35 237.80 29.69 o 1 13 0 14.55 19.92 6.04 o 2 13 0 2.60 6.15 5.60 o -2 -13 1 71.77 88.10 9.71 o -1 -13 1 34.38 35.22 6.57 o 0 -13 1 107.45 72.21 17.61 o -2 -12 1 32.58 27.57 6.84 o -1 -12 1 46.41 -18.26 46.33 o 0 -12 1 80.03 93.21 82.32 o 1 -12 1 0.23 23.32 18.91 o -3 -11 1 145.32 142.61 17.50 o -2 -11 1 529.80 515.24 30.75 o -1 -11 1 27.57 26.68 19.52 o 0 -11 1 104.29 76.20 28.78 o 1 -11 1 40.37 0.00 28.81 o -3 -10 1 82.48 82.02 14.59 o -2 -10 1 206.16 178.05 101.83 o -1 -10 1 6.83 17.74 26.79 o 0 -10 1 260.43 202.95 55.22 o 1 -10 1 1747.41 2112.54 105.80 o 2 -10 1 222.34 75.20 132.51 o -3 -9 1 31.64 2.67 28.75 o -2 -9 1 351.85 292.23 54.98 o -1 -9 1 54.23 56.99 32.03 o 0 -9 1 1.44 15.84 13.94 o 1 -9 1 32.97 42.63 28.23 o 2 -9 1 577.20 354.28 401.47 o 3 -9 1 301.38 200.88 26.93 o -3 -8 1 55.42 71.46 44.20 o -2 -8 1 464.07 345.90 71.24 o -1 -8 1 8.30 -0.40 9.36 o 0 -8 1 61.14 88.12 19.29 o 1 -8 1 3.07 14.79 10.64 o 2 -8 1 677.74 473.24 56.51 o 3 -8 1 0.09 0.00 17.74 o -4 -7 1 85.59 135.50 24.57 o -3 -7 1 284.25 210.85 42.22 o -2 -7 1 12.06 21.83 12.22 o -1 -7 1 4.22 7.66 15.03 o 0 -7 1 30.38 58.20 21.84 o 1 -7 1 18.09 27.79 11.93 o 2 -7 1 0.42 7.70 8.51 o 3 -7 1 151.95 126.23 102.52 o -4 -6 1 6.41 7.27 8.21 o -3 -6 1 78.15 51.21 25.57 o -2 -6 1 323.60 304.40 32.39 o -1 -6 1 8.90 3.63 6.42 o 0 -6 1 230.09 296.57 34.54 o 1 -6 1 106.76 107.85 13.50 o 2 -6 1 497.44 463.99 22.78 o 3 -6 1 25.36 33.03 11.54 o -4 -5 1 66.18 86.07 10.48 o -3 -5 1 689.98 671.55 98.49 o -2 -5 1 1488.04 1342.24 69.90 o -1 -5 1 90.60 84.74 11.98 o 0 -5 1 137.42 156.14 22.61 o 1 -5 1 643.20 583.03 43.83 o 2 -5 1 58.41 57.98 14.93 o 3 -5 1 68.26 46.17 40.18 o 4 -5 1 101.79 98.81 10.24 o -4 -4 1 106.54 111.61 12.85 o -3 -4 1 251.94 231.06 19.26 o -2 -4 1 280.88 253.84 19.18 o -1 -4 1 1189.21 1016.34 42.52 o 0 -4 1 113.73 127.79 18.78 o 1 -4 1 37.78 27.04 3.74 o 2 -4 1 535.12 538.22 46.94 o 3 -4 1 484.04 499.59 24.85 o 4 -4 1 249.20 274.99 16.33 o -4 -3 1 0.05 1.04 7.72 o -3 -3 1 6.13 9.55 24.37 o -2 -3 1 3.93 3.82 6.26 o -1 -3 1 3958.33 3238.49 88.40 o 0 -3 1 0.79 -1.16 3.98 o 1 -3 1 169.67 167.16 8.34 o 2 -3 1 183.35 163.29 19.52 o 3 -3 1 13.14 15.41 9.80 o 4 -3 1 4.28 5.00 5.36 o -4 -2 1 79.83 86.71 10.58 o -3 -2 1 820.10 784.04 30.76 o -2 -2 1 16.12 15.13 2.14 o -1 -2 1 54.34 36.85 4.64 o 0 -2 1 570.97 572.80 27.46 o 1 -2 1 10.06 10.62 2.29 o 2 -2 1 18.62 12.60 5.85 o 3 -2 1 54.57 90.07 35.01 o 4 -2 1 32.59 53.52 7.33 o -4 -1 1 0.10 0.00 7.25 o -3 -1 1 61.91 83.16 25.73 o -2 -1 1 190.05 185.16 7.28 o -1 -1 1 349.02 284.23 18.88 o 1 -1 1 1731.60 1753.77 42.12 o 2 -1 1 2017.73 1962.80 46.96 o 3 -1 1 188.73 215.48 19.07 o 4 -1 1 37.26 47.02 85.73 o -4 0 1 3.87 5.31 6.56 o -3 0 1 554.05 520.20 37.15 o -2 0 1 1126.82 1136.00 29.84 o -1 0 1 3237.50 3100.09 104.34 o 1 0 1 387.88 430.64 35.96 o 2 0 1 1037.94 1147.87 81.26 o 3 0 1 1.45 12.34 20.99 o 4 0 1 258.62 221.21 39.09 o -4 1 1 61.03 74.04 8.71 o -3 1 1 359.87 392.02 57.93 o -2 1 1 658.14 713.71 22.08 o -1 1 1 115.58 93.28 6.38 o 1 1 1 2423.03 2175.85 222.60 o 2 1 1 72.41 79.40 11.93 o 3 1 1 117.65 111.57 21.24 o 4 1 1 10.23 23.19 7.60 o -4 2 1 2.20 2.88 5.72 o -3 2 1 140.76 122.91 17.47 o -2 2 1 1198.84 1137.50 80.10 o -1 2 1 537.02 460.97 12.17 o 0 2 1 376.34 366.45 39.65 o 1 2 1 72.44 50.37 4.13 o 2 2 1 278.03 256.01 9.05 o 3 2 1 65.50 68.66 32.15 o 4 2 1 71.53 61.19 9.05 o -4 3 1 185.20 200.20 13.95 o -3 3 1 583.41 635.27 49.54 o -2 3 1 43.26 32.70 4.20 o -1 3 1 1.68 0.79 1.99 o 0 3 1 453.32 537.17 25.86 o 1 3 1 20.13 16.97 3.01 o 2 3 1 603.74 492.19 30.54 o 3 3 1 15.53 12.80 11.22 o 4 3 1 187.87 174.20 15.69 o -4 4 1 1.54 10.72 5.50 o -3 4 1 0.68 14.57 16.07 o -2 4 1 156.10 129.75 28.25 o -1 4 1 19.86 13.84 5.58 o 0 4 1 3684.11 4382.05 264.35 o 1 4 1 215.05 239.55 20.05 o 2 4 1 202.92 192.56 25.96 o 3 4 1 122.67 110.43 23.26 o 4 4 1 0.14 1.69 7.58 o -4 5 1 74.45 75.38 8.08 o -3 5 1 10.23 11.00 17.23 o -2 5 1 255.49 236.42 23.67 o -1 5 1 318.26 281.50 24.37 o 0 5 1 2080.33 2775.40 151.06 o 1 5 1 988.40 926.19 118.93 o 2 5 1 768.57 672.86 55.74 o 3 5 1 17.03 1.96 28.96 o 4 5 1 100.45 115.93 13.09 o -3 6 1 56.51 73.03 19.22 o -2 6 1 0.24 11.18 10.26 o -1 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11 1 80.91 89.22 34.63 o 1 11 1 1205.11 779.50 82.65 o 2 11 1 62.44 59.33 15.30 o 3 11 1 31.06 12.13 10.17 o 0 12 1 11.00 107.04 57.35 o 1 12 1 672.10 561.81 34.45 o 2 12 1 46.87 60.94 10.12 o -1 13 1 0.05 5.84 8.21 o 0 13 1 33.55 22.42 15.26 o 1 13 1 58.58 66.43 9.29 o 2 13 1 235.56 272.55 23.79 o -1 -13 2 204.95 210.09 17.20 o 0 -13 2 150.91 112.79 33.00 o 1 -13 2 6.51 17.42 9.73 o -2 -12 2 104.30 91.71 10.28 o -1 -12 2 120.02 47.70 62.84 o 0 -12 2 505.95 697.70 286.60 o -3 -11 2 81.64 71.53 13.59 o -2 -11 2 77.50 77.96 47.47 o -1 -11 2 362.57 474.63 147.18 o 0 -11 2 10.90 21.97 62.42 o 2 -11 2 438.32 479.88 40.07 o -3 -10 2 113.61 93.37 14.30 o -2 -10 2 153.09 138.30 80.00 o -1 -10 2 73.86 79.61 18.28 o 0 -10 2 639.37 649.44 152.51 o 1 -10 2 25.53 5.42 51.77 o 2 -10 2 335.03 121.33 129.75 o -3 -9 2 0.03 21.73 49.90 o -2 -9 2 24.62 13.70 38.45 o -1 -9 2 55.34 47.85 43.97 o 0 -9 2 2447.08 3126.49 786.13 o 1 -9 2 2741.11 3641.71 153.14 o 2 -9 2 74.76 46.14 46.12 o 3 -9 2 3.19 20.22 13.07 o -3 -8 2 109.76 -3.85 44.91 o -2 -8 2 11.01 11.51 12.57 o -1 -8 2 1545.85 960.35 66.65 o 0 -8 2 655.20 814.70 172.18 o 1 -8 2 52.83 40.02 14.16 o 2 -8 2 2.00 -1.79 15.61 o -4 -7 2 0.02 6.23 13.27 o -3 -7 2 190.90 179.80 31.48 o -2 -7 2 62.70 48.64 19.67 o -1 -7 2 357.49 182.31 46.24 o 0 -7 2 42.79 59.37 9.81 o 1 -7 2 180.46 181.36 16.83 o 2 -7 2 828.00 718.70 104.01 o 3 -7 2 289.68 325.67 64.13 o -4 -6 2 163.50 183.73 15.10 o -3 -6 2 1.15 8.61 8.86 o -2 -6 2 28.37 31.86 16.80 o -1 -6 2 738.83 590.40 37.52 o 0 -6 2 311.54 341.20 31.26 o 1 -6 2 915.86 934.44 71.96 o 2 -6 2 220.14 225.91 28.81 o 3 -6 2 6.70 37.48 56.60 o -4 -5 2 64.41 77.26 9.81 o -3 -5 2 22.12 15.35 7.29 o -2 -5 2 131.92 141.35 18.13 o -1 -5 2 109.63 82.74 13.02 o 0 -5 2 58.28 66.10 7.63 o 1 -5 2 2.34 2.45 4.24 o 2 -5 2 27.99 29.02 9.64 o 3 -5 2 955.66 1226.72 118.62 o 4 -5 2 14.44 13.91 5.43 o -4 -4 2 3.10 7.51 7.88 o -3 -4 2 72.45 68.69 19.82 o -2 -4 2 1052.78 913.75 41.41 o -1 -4 2 252.58 202.66 9.29 o 0 -4 2 94.48 98.00 13.73 o 1 -4 2 2132.59 2182.72 78.08 o 2 -4 2 2073.52 2018.54 222.12 o 3 -4 2 31.61 48.17 11.27 o 4 -4 2 5.26 1.08 5.06 o -4 -3 2 142.58 134.01 14.71 o -3 -3 2 333.72 298.01 24.25 o -2 -3 2 34.66 33.19 3.74 o -1 -3 2 1620.50 1314.56 58.37 o 0 -3 2 296.93 342.40 19.92 o 1 -3 2 290.57 306.65 18.90 o 2 -3 2 421.90 393.24 24.85 o 3 -3 2 1.91 12.51 10.32 o 4 -3 2 81.45 92.63 9.66 o -4 -2 2 36.42 40.88 8.88 o -3 -2 2 28.31 48.48 16.04 o -2 -2 2 4.28 7.42 8.14 o -1 -2 2 1405.03 1229.67 55.83 o 0 -2 2 13.60 19.44 7.09 o 1 -2 2 11.52 11.78 6.13 o 2 -2 2 475.89 434.11 31.73 o 3 -2 2 899.16 968.73 43.95 o 4 -2 2 3.76 5.21 5.47 o -4 -1 2 24.87 30.40 7.84 o -3 -1 2 466.20 474.24 38.21 o -2 -1 2 626.20 597.38 20.19 o -1 -1 2 18241.82 16849.04 772.14 o 1 -1 2 62.30 60.83 4.19 o 2 -1 2 42.00 31.91 5.86 o 3 -1 2 0.54 17.99 15.61 o 4 -1 2 204.00 185.90 32.67 o -4 0 2 72.85 85.12 9.65 o -3 0 2 142.87 136.85 20.44 o -2 0 2 919.40 901.87 26.96 o -1 0 2 223.66 223.21 13.47 o 1 0 2 208.23 219.52 10.86 o 2 0 2 46.73 54.94 5.32 o 3 0 2 1093.17 1250.80 136.47 o 4 0 2 153.07 150.91 119.84 o -4 1 2 1.44 4.60 5.93 o -3 1 2 2.95 -8.05 23.18 o -2 1 2 2.94 11.31 8.48 o -1 1 2 50605.40 52926.47 1450.62 o 1 1 2 2496.83 2245.23 90.71 o 2 1 2 2019.52 2141.85 223.09 o 3 1 2 118.54 152.21 47.57 o 4 1 2 26.44 35.98 14.15 o -4 2 2 89.98 93.65 9.99 o -3 2 2 159.89 182.39 27.30 o -2 2 2 244.38 234.29 15.60 o -1 2 2 545.21 512.08 13.45 o 0 2 2 433.74 529.44 70.02 o 1 2 2 1327.32 1092.37 43.14 o 2 2 2 560.05 541.53 34.77 o 3 2 2 337.77 326.95 18.05 o 4 2 2 235.88 276.87 122.79 o -4 3 2 117.32 114.36 10.87 o -3 3 2 155.45 160.61 35.53 o -2 3 2 1.37 -3.90 6.67 o -1 3 2 3.16 2.53 2.77 o 0 3 2 326.43 371.48 32.13 o 1 3 2 121.17 116.17 11.38 o 2 3 2 324.59 266.51 19.60 o 3 3 2 591.62 509.45 23.83 o 4 3 2 45.55 50.81 8.97 o -4 4 2 55.22 60.99 11.71 o -3 4 2 618.67 507.06 58.87 o -2 4 2 1159.93 1099.59 192.96 o -1 4 2 94.74 82.96 7.98 o 0 4 2 1594.82 2053.77 98.21 o 1 4 2 433.00 412.45 43.71 o 2 4 2 58.90 53.66 6.98 o 3 4 2 3.41 15.64 15.91 o 4 4 2 85.72 75.18 10.07 o -4 5 2 1.40 2.78 5.97 o -3 5 2 2.49 -2.11 13.01 o -2 5 2 2.89 6.85 6.11 o -1 5 2 45.02 57.20 9.51 o 0 5 2 224.42 270.51 70.23 o 1 5 2 629.27 596.47 77.09 o 2 5 2 164.45 135.30 16.68 o 3 5 2 425.93 349.55 66.71 o 4 5 2 539.40 655.10 35.29 o -3 6 2 10.20 23.72 18.29 o -2 6 2 214.96 264.99 44.43 o -1 6 2 1240.54 1060.20 63.68 o 0 6 2 1201.96 1891.39 95.97 o 1 6 2 5.55 10.77 4.67 o 2 6 2 480.09 410.41 69.36 o 3 6 2 74.11 63.93 12.06 o 4 6 2 52.23 58.78 18.95 o -3 7 2 210.55 185.02 59.35 o -2 7 2 114.81 99.22 36.22 o -1 7 2 13.63 19.09 12.06 o 0 7 2 313.48 462.93 110.60 o 1 7 2 51.68 32.56 22.02 o 2 7 2 52.84 75.95 25.79 o 3 7 2 35.06 27.81 25.18 o 4 7 2 15.17 14.46 17.74 o -3 8 2 4.04 0.00 21.05 o -2 8 2 2.08 -13.86 27.02 o -1 8 2 776.00 1051.01 102.93 o 0 8 2 370.56 446.86 338.05 o 1 8 2 23.97 26.96 73.05 o 2 8 2 68.22 83.19 19.59 o 3 8 2 154.50 206.84 22.26 o -2 9 2 1964.24 754.14 1001.13 o -1 9 2 222.66 292.68 30.54 o 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