#------------------------------------------------------------------------------ #$Date: 2018-11-01 05:54:53 +0200 (Thu, 01 Nov 2018) $ #$Revision: 211745 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/27/2242702.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_2242702 _cell_angle_alpha 90.000 _cell_angle_beta 98.143 _cell_angle_gamma 90.000 _cell_length_a 11.0462 _cell_length_b 16.1813 _cell_length_c 14.3914 _exptl_crystal_F_000 1188.00 _reflns_d_resolution_high 0.7116 _cod_data_source_file hb7775Isup2.hkl _cod_data_source_block I _shelx_title ' 1398LE_0mS_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 254.99 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 3140.12 3069.55 34.30 o 4 0 0 12349.19 12137.17 118.18 o 6 0 0 3345.01 3786.97 72.38 o 8 0 0 251.77 188.50 23.02 o 10 0 0 163.38 135.58 32.44 o 12 0 0 145.36 136.02 28.45 o 14 0 0 417.50 373.86 118.92 o 1 1 0 20063.60 21270.97 133.56 o 2 1 0 44.99 40.30 3.41 o 3 1 0 2914.31 3250.80 26.38 o 4 1 0 3064.35 3000.78 27.44 o 5 1 0 9217.85 9269.47 72.48 o 6 1 0 19.42 9.33 6.58 o 7 1 0 7.27 3.60 5.98 o 8 1 0 414.20 311.59 20.23 o 9 1 0 2440.72 2600.30 50.63 o 10 1 0 0.08 1.92 9.51 o 11 1 0 103.31 114.45 16.49 o 12 1 0 597.81 647.12 35.84 o 13 1 0 2.58 3.40 11.71 o 14 1 0 72.41 60.00 12.89 o 15 1 0 217.48 175.91 23.71 o 0 2 0 24209.37 26109.25 213.84 o 1 2 0 8478.90 9117.01 51.33 o 2 2 0 32919.36 34667.52 253.93 o 3 2 0 3682.12 4190.11 32.17 o 4 2 0 3655.54 3594.27 31.45 o 5 2 0 472.22 453.70 16.10 o 6 2 0 1591.95 1549.01 26.49 o 7 2 0 0.97 0.43 6.49 o 8 2 0 2731.36 2844.13 49.97 o 9 2 0 494.21 541.32 28.69 o 10 2 0 2044.16 2022.18 47.35 o 11 2 0 1555.12 1518.74 43.61 o 12 2 0 32.96 44.18 12.47 o 13 2 0 43.14 39.72 14.87 o 14 2 0 467.96 475.95 32.66 o 15 2 0 25.54 44.83 26.76 o 1 3 0 3169.92 3085.53 24.03 o 2 3 0 6253.90 6569.20 43.44 o 3 3 0 525.57 577.55 11.71 o 4 3 0 2191.72 2493.85 25.90 o 5 3 0 5.81 3.91 5.20 o 6 3 0 2.14 -2.46 5.16 o 7 3 0 11.08 1.81 5.81 o 8 3 0 1179.33 1064.74 34.31 o 9 3 0 2052.05 1914.50 44.00 o 10 3 0 63.48 91.50 24.20 o 11 3 0 1209.23 1216.29 39.69 o 12 3 0 1318.06 1412.65 48.01 o 13 3 0 127.88 124.65 17.62 o 14 3 0 813.05 876.72 45.66 o 15 3 0 588.10 609.84 55.78 o 0 4 0 4388.62 4478.94 59.51 o 1 4 0 13869.60 15107.53 119.44 o 2 4 0 17.17 15.37 4.84 o 3 4 0 6381.75 6616.17 47.83 o 4 4 0 49.03 59.81 5.89 o 5 4 0 444.33 435.73 14.07 o 6 4 0 463.60 359.51 16.25 o 7 4 0 91.99 75.47 12.27 o 8 4 0 101.01 118.46 15.17 o 9 4 0 113.24 83.99 14.09 o 10 4 0 5902.21 5821.45 158.98 o 11 4 0 57.87 44.94 12.98 o 12 4 0 252.78 235.67 31.64 o 13 4 0 609.46 602.85 36.04 o 14 4 0 1028.26 1114.52 44.49 o 15 4 0 82.11 24.79 17.79 o 1 5 0 463.28 436.21 12.31 o 2 5 0 902.24 880.40 16.86 o 3 5 0 9025.94 9063.28 69.61 o 4 5 0 405.72 356.77 13.35 o 5 5 0 2790.91 2900.50 36.05 o 6 5 0 1887.70 1928.96 31.26 o 7 5 0 1889.52 1913.35 40.18 o 8 5 0 468.13 415.21 23.91 o 9 5 0 1723.14 1615.25 59.65 o 10 5 0 89.67 79.11 21.56 o 11 5 0 1749.41 1789.60 53.54 o 12 5 0 17.09 29.56 11.02 o 13 5 0 73.07 60.39 12.99 o 14 5 0 276.62 287.82 25.82 o 0 6 0 143.00 154.92 13.47 o 1 6 0 140.36 123.60 8.79 o 2 6 0 11503.03 12317.22 88.07 o 3 6 0 2442.45 2378.18 30.64 o 4 6 0 1150.08 1244.41 24.35 o 5 6 0 417.54 418.67 17.18 o 6 6 0 1334.21 1283.91 29.32 o 7 6 0 1693.69 1522.61 36.90 o 8 6 0 358.41 313.55 22.16 o 9 6 0 97.41 82.50 14.12 o 10 6 0 4143.94 4275.28 72.81 o 11 6 0 184.77 178.01 39.92 o 12 6 0 2.95 4.68 13.03 o 13 6 0 0.64 14.49 9.20 o 14 6 0 49.89 27.69 12.95 o 1 7 0 5317.58 5365.74 58.27 o 2 7 0 685.54 604.73 15.99 o 3 7 0 2127.13 2234.05 41.76 o 4 7 0 244.91 179.71 12.01 o 5 7 0 3545.42 3401.19 42.85 o 6 7 0 855.64 897.35 28.62 o 7 7 0 1134.47 1101.21 32.92 o 8 7 0 7145.85 7246.77 91.43 o 9 7 0 408.88 428.21 26.81 o 10 7 0 72.18 51.39 13.90 o 11 7 0 215.70 192.92 21.42 o 12 7 0 430.18 413.96 30.69 o 13 7 0 142.44 137.92 18.21 o 14 7 0 89.52 99.09 20.54 o 0 8 0 4558.70 4145.69 61.98 o 1 8 0 1873.83 1992.97 31.18 o 2 8 0 2349.86 2414.58 36.24 o 3 8 0 1275.98 1120.35 23.02 o 4 8 0 5193.94 5038.19 63.45 o 5 8 0 175.19 186.88 13.75 o 6 8 0 958.53 934.16 30.11 o 7 8 0 0.43 7.57 10.11 o 8 8 0 5.48 11.75 10.33 o 9 8 0 17.87 30.29 11.42 o 10 8 0 1385.94 1313.33 43.10 o 11 8 0 88.33 78.94 16.23 o 12 8 0 1.82 -13.47 9.54 o 13 8 0 92.19 84.08 14.38 o 14 8 0 1.87 -33.77 29.65 o 1 9 0 8994.40 9155.94 77.17 o 2 9 0 143.04 129.06 11.45 o 3 9 0 2225.91 2181.03 33.72 o 4 9 0 3361.38 3405.96 44.19 o 5 9 0 6513.56 6559.96 79.88 o 6 9 0 242.18 263.86 20.22 o 7 9 0 81.71 98.79 14.65 o 8 9 0 3.95 -4.08 9.18 o 9 9 0 3004.69 2979.52 60.61 o 10 9 0 794.52 776.82 37.47 o 11 9 0 472.85 432.02 33.94 o 12 9 0 39.71 21.36 9.80 o 13 9 0 17.99 18.53 8.09 o 14 9 0 19.51 12.71 9.34 o 0 10 0 15510.19 16217.94 170.20 o 1 10 0 16.92 17.85 7.45 o 2 10 0 81.34 81.02 9.90 o 3 10 0 289.40 272.42 16.65 o 4 10 0 2899.30 2550.23 46.83 o 5 10 0 137.11 144.03 16.09 o 6 10 0 1563.53 1589.32 41.89 o 7 10 0 1566.85 1611.05 41.72 o 8 10 0 1079.43 999.75 35.40 o 9 10 0 401.11 405.34 35.34 o 10 10 0 388.86 402.24 29.15 o 11 10 0 479.07 488.43 43.92 o 12 10 0 107.11 76.38 20.54 o 13 10 0 82.50 66.52 13.02 o 1 11 0 1250.47 1164.46 26.38 o 2 11 0 1460.55 1419.05 29.19 o 3 11 0 4.15 6.37 7.99 o 4 11 0 2.28 -0.11 8.91 o 5 11 0 1709.60 1618.92 50.77 o 6 11 0 1599.44 1491.07 39.71 o 7 11 0 600.89 546.30 29.90 o 8 11 0 2438.57 2293.61 65.34 o 9 11 0 316.81 307.25 24.80 o 10 11 0 122.81 68.76 16.59 o 11 11 0 171.89 211.30 21.00 o 12 11 0 467.76 542.57 36.33 o 13 11 0 475.43 491.64 34.72 o 0 12 0 460.75 381.29 27.52 o 1 12 0 192.16 180.68 15.29 o 2 12 0 77.50 70.56 11.01 o 3 12 0 89.05 63.63 12.63 o 4 12 0 4.14 -0.36 10.44 o 5 12 0 138.69 117.49 15.32 o 6 12 0 728.16 726.86 72.67 o 7 12 0 2464.81 2481.49 53.95 o 8 12 0 88.67 77.48 14.24 o 9 12 0 223.84 236.64 22.51 o 10 12 0 1624.08 1777.73 76.95 o 11 12 0 843.09 811.95 54.60 o 12 12 0 351.71 336.91 27.71 o 13 12 0 0.16 -7.29 10.37 o 1 13 0 70.81 49.01 10.03 o 2 13 0 10.52 5.27 9.74 o 3 13 0 501.66 517.58 27.56 o 4 13 0 593.64 681.77 32.26 o 5 13 0 38.80 37.90 10.89 o 6 13 0 545.10 494.33 30.00 o 7 13 0 711.61 737.74 40.14 o 8 13 0 132.98 137.78 17.53 o 9 13 0 31.57 45.25 15.88 o 10 13 0 737.03 684.93 38.78 o 11 13 0 1086.99 1150.64 42.46 o 12 13 0 252.71 232.76 35.35 o 0 14 0 7.73 20.46 13.90 o 1 14 0 95.64 119.99 15.79 o 2 14 0 1549.31 1702.85 41.16 o 3 14 0 10.20 5.99 8.47 o 4 14 0 456.48 454.17 27.09 o 5 14 0 427.65 382.99 25.47 o 6 14 0 1489.49 1512.04 44.77 o 7 14 0 54.91 41.63 12.35 o 8 14 0 9.76 25.16 10.65 o 9 14 0 273.83 282.02 28.20 o 10 14 0 613.16 594.05 36.16 o 11 14 0 126.40 91.03 15.87 o 12 14 0 29.02 19.12 8.09 o 1 15 0 2055.73 2063.40 61.96 o 2 15 0 53.76 44.33 10.11 o 3 15 0 647.49 689.92 33.06 o 4 15 0 478.61 473.59 27.72 o 5 15 0 262.94 271.67 21.66 o 6 15 0 213.38 171.95 17.73 o 7 15 0 707.99 799.08 43.63 o 8 15 0 176.87 225.25 21.75 o 9 15 0 116.68 122.34 15.82 o 10 15 0 586.95 686.13 43.26 o 11 15 0 224.67 180.04 36.04 o 0 16 0 869.87 868.07 96.98 o 1 16 0 12.50 17.10 8.89 o 2 16 0 1636.61 1675.61 92.43 o 3 16 0 928.03 894.74 50.20 o 4 16 0 38.08 38.65 9.54 o 5 16 0 342.33 357.02 25.31 o 6 16 0 1230.58 1203.64 40.42 o 7 16 0 121.84 138.45 17.61 o 8 16 0 5.67 -6.35 14.66 o 9 16 0 594.03 603.50 45.36 o 10 16 0 341.58 320.37 48.13 o 1 17 0 1794.56 1780.46 86.29 o 2 17 0 0.59 15.04 21.95 o 3 17 0 382.74 447.89 63.14 o 4 17 0 1918.55 1847.40 88.87 o 5 17 0 1782.66 1871.01 73.04 o 6 17 0 423.73 372.25 39.00 o 7 17 0 14.88 21.30 18.01 o 8 17 0 387.45 443.73 44.73 o 9 17 0 141.99 137.97 26.76 o 10 17 0 112.32 98.20 21.24 o 0 18 0 2072.82 2323.04 140.23 o 1 18 0 88.99 94.84 28.79 o 2 18 0 203.76 224.03 53.72 o 3 18 0 110.41 44.02 23.54 o 4 18 0 1862.03 1769.95 88.70 o 5 18 0 328.32 296.43 46.84 o 6 18 0 270.73 330.53 51.59 o 7 18 0 246.62 176.51 34.50 o 8 18 0 545.34 568.69 66.28 o 9 18 0 26.34 23.72 44.65 o 1 19 0 205.29 171.77 33.47 o 2 19 0 517.56 544.89 129.77 o 3 19 0 142.98 97.77 31.40 o 4 19 0 0.45 -4.90 15.92 o 5 19 0 544.27 529.90 72.21 o 6 19 0 768.77 908.15 92.44 o 7 19 0 405.14 455.17 57.46 o 8 19 0 20.61 107.31 50.93 o 0 20 0 835.62 694.81 94.88 o 1 20 0 98.14 76.63 24.24 o 2 20 0 14.35 43.37 45.00 o 3 20 0 15.70 31.33 18.76 o 4 20 0 922.82 1023.74 75.14 o 5 20 0 15.09 76.75 48.14 o 6 20 0 22.99 34.67 17.04 o 7 20 0 778.55 920.45 115.81 o 1 21 0 136.43 100.56 25.81 o 2 21 0 114.86 84.97 57.91 o 3 21 0 133.33 83.02 26.15 o 4 21 0 0.01 10.87 24.07 o 5 21 0 49.84 158.37 47.44 o 0 22 0 15.91 54.42 34.19 o 1 22 0 64.28 212.79 67.67 o 2 22 0 130.48 139.38 32.09 o 3 22 0 82.35 115.01 25.23 o -15 0 1 828.81 912.73 68.91 o -13 0 1 2352.85 2616.41 87.08 o -11 0 1 256.39 230.03 30.94 o -9 0 1 95.23 87.87 19.62 o -7 0 1 1879.42 1843.79 41.05 o -5 0 1 2553.70 2976.15 47.54 o -3 0 1 48554.43 49809.30 358.64 o -1 0 1 13879.44 14203.12 105.57 o 1 0 1 14825.63 16907.28 197.33 o 3 0 1 7608.42 8604.98 83.76 o 5 0 1 28464.51 29874.84 262.14 o 7 0 1 17.66 20.09 14.20 o 9 0 1 1198.03 1282.04 52.66 o 11 0 1 14.54 11.87 15.66 o 13 0 1 22.11 19.65 15.06 o 15 0 1 646.69 519.70 93.49 o -15 1 1 40.28 47.27 11.27 o -14 1 1 170.12 185.30 29.96 o -13 1 1 187.84 166.95 21.13 o -12 1 1 115.55 83.27 15.34 o -11 1 1 359.02 343.30 25.55 o -10 1 1 2046.59 1938.78 46.45 o -9 1 1 151.57 156.98 17.00 o -8 1 1 202.66 149.86 15.82 o -7 1 1 2989.86 3072.70 45.92 o -6 1 1 4199.69 4002.65 39.08 o -5 1 1 302.15 265.40 12.38 o -4 1 1 6253.49 6760.46 54.34 o -3 1 1 3198.59 3271.01 27.38 o -2 1 1 2233.30 2395.17 22.18 o -1 1 1 1810.99 1790.80 30.34 o 0 1 1 7116.94 7744.60 60.79 o 1 1 1 1.04 -2.07 1.38 o 2 1 1 5989.18 6035.16 41.34 o 3 1 1 1915.68 1881.48 20.75 o 4 1 1 1469.13 1556.46 21.15 o 5 1 1 303.74 258.59 11.77 o 6 1 1 8601.98 8383.65 120.67 o 7 1 1 23.25 33.15 9.36 o 8 1 1 273.56 258.15 18.68 o 9 1 1 495.52 476.71 26.52 o 10 1 1 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121.32 95.66 20.90 o 14 2 1 438.18 397.30 29.65 o -15 3 1 51.99 39.63 11.98 o -14 3 1 472.14 497.29 37.38 o -13 3 1 274.98 304.35 26.27 o -12 3 1 138.90 83.17 15.98 o -11 3 1 601.51 625.73 34.03 o -10 3 1 1862.38 1888.78 46.53 o -9 3 1 76.36 91.30 14.07 o -8 3 1 409.16 375.04 22.67 o -7 3 1 179.36 134.89 12.61 o -6 3 1 13001.70 12937.04 98.94 o -5 3 1 2467.70 2523.27 34.14 o -4 3 1 271.30 253.51 11.49 o -3 3 1 12599.56 13551.23 97.15 o -2 3 1 367.18 345.35 10.19 o -1 3 1 3707.38 3638.37 29.97 o 0 3 1 183.73 107.28 6.83 o 1 3 1 685.98 716.05 10.23 o 2 3 1 373.15 348.78 8.51 o 3 3 1 4726.87 5050.32 44.39 o 4 3 1 7641.78 7932.14 67.02 o 5 3 1 7061.14 7339.07 62.34 o 6 3 1 345.79 306.26 14.40 o 7 3 1 0.10 -6.52 5.46 o 8 3 1 968.37 934.31 29.89 o 9 3 1 696.02 646.41 31.63 o 10 3 1 1154.04 1139.75 45.50 o 11 3 1 23.30 12.83 11.12 o 12 3 1 65.25 56.22 17.82 o 13 3 1 97.81 105.94 15.79 o 14 3 1 702.62 630.98 38.16 o -15 4 1 973.36 1044.26 90.74 o -14 4 1 822.96 886.84 45.54 o -13 4 1 1673.09 1679.42 49.85 o -12 4 1 13.66 10.30 10.14 o -11 4 1 2943.69 3023.09 62.55 o -10 4 1 1290.48 1185.38 41.26 o -9 4 1 1696.59 1595.44 44.75 o -8 4 1 839.34 852.12 29.57 o -7 4 1 78.81 47.84 10.87 o -6 4 1 8.67 4.62 5.25 o -5 4 1 3500.79 3084.00 49.11 o -4 4 1 2695.13 2596.37 31.61 o -3 4 1 9171.58 9510.38 83.65 o -2 4 1 1182.87 1105.01 17.56 o -1 4 1 9801.16 10234.72 70.68 o 0 4 1 29914.27 32197.40 187.54 o 1 4 1 823.10 653.87 11.50 o 2 4 1 1160.47 1165.57 15.52 o 3 4 1 70.97 67.53 5.78 o 4 4 1 3189.56 3479.71 37.11 o 5 4 1 4846.41 4936.95 49.10 o 6 4 1 1766.45 1909.89 30.36 o 7 4 1 75.10 58.92 11.18 o 8 4 1 289.29 288.25 21.42 o 9 4 1 721.20 723.14 30.69 o 10 4 1 403.75 360.18 26.82 o 11 4 1 488.29 396.02 29.65 o 12 4 1 16.22 4.94 13.11 o 13 4 1 1055.31 1071.78 75.39 o 14 4 1 38.80 38.45 20.89 o -15 5 1 4.79 -2.58 17.48 o -14 5 1 1965.13 2092.47 57.47 o -13 5 1 10.23 3.50 8.74 o -12 5 1 240.18 235.88 29.34 o -11 5 1 104.74 87.87 16.60 o -10 5 1 4050.82 4305.79 72.43 o -9 5 1 608.94 641.27 31.80 o -8 5 1 401.03 387.24 32.30 o -7 5 1 6.07 2.24 9.12 o -6 5 1 1944.51 1704.25 29.47 o -5 5 1 17.67 22.54 7.15 o -4 5 1 3.91 8.28 5.50 o -3 5 1 245.15 230.69 15.45 o -2 5 1 7255.71 8474.53 64.39 o -1 5 1 956.99 1106.98 18.94 o 0 5 1 434.98 433.85 12.05 o 1 5 1 1119.79 1163.87 19.50 o 2 5 1 818.61 870.36 15.79 o 3 5 1 363.70 351.27 14.06 o 4 5 1 12999.08 13821.83 99.62 o 5 5 1 220.80 160.82 11.00 o 6 5 1 1171.88 1163.03 24.64 o 7 5 1 1145.75 1175.71 31.71 o 8 5 1 1493.36 1498.45 37.97 o 9 5 1 251.23 183.07 18.06 o 10 5 1 146.29 119.91 16.78 o 11 5 1 40.38 19.73 11.67 o 12 5 1 586.95 582.79 38.38 o 13 5 1 10.19 23.40 12.94 o 14 5 1 564.04 450.06 34.16 o -14 6 1 0.51 12.90 9.15 o -13 6 1 10.74 10.60 8.49 o -12 6 1 256.84 245.21 25.25 o -11 6 1 84.02 46.33 13.57 o -10 6 1 216.00 257.31 22.88 o -9 6 1 839.24 850.87 34.72 o -8 6 1 1.78 -2.88 9.62 o -7 6 1 156.72 145.88 15.35 o -6 6 1 2528.64 2448.50 36.66 o -5 6 1 21378.02 23097.77 156.90 o -4 6 1 324.45 415.12 17.50 o -3 6 1 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