#------------------------------------------------------------------------------ #$Date: 2016-08-27 04:14:23 +0300 (Sat, 27 Aug 2016) $ #$Revision: 186039 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/05/2020583.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_2020583 _cell_angle_alpha 90.000 _cell_angle_beta 91.493 _cell_angle_gamma 90.000 _cell_length_a 16.4384 _cell_length_b 25.2929 _cell_length_c 6.9599 _exptl_crystal_F_000 1552.00 _reflns_d_resolution_high 0.8302 _cod_data_source_file yf3107Isup2.hkl _cod_data_source_block I _shelx_title ' FPD8_14_011 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 454.32 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 3 0 0 587.10 582.68 29.51 o 4 0 0 5046.57 4524.71 77.75 o 5 0 0 28806.29 31083.69 444.64 o 6 0 0 29712.61 31262.91 486.58 o 7 0 0 26636.13 26569.47 384.40 o 8 0 0 19273.54 20917.06 344.84 o 9 0 0 570.03 765.40 47.00 o 10 0 0 4809.56 4445.90 88.61 o 11 0 0 15877.15 15950.90 242.83 o 12 0 0 5870.13 5894.15 134.79 o 13 0 0 5504.11 5246.33 215.70 o 14 0 0 771.80 767.75 122.45 o 15 0 0 8043.74 8021.88 206.69 o 16 0 0 124.11 57.73 82.03 o 17 0 0 7987.24 8683.57 243.50 o 18 0 0 262.29 159.66 89.80 o 19 0 0 1254.54 1332.68 156.49 o 3 1 0 300.32 970.24 23.09 o 4 1 0 6450.00 5133.31 60.09 o 5 1 0 6468.83 6930.47 75.30 o 6 1 0 1515.15 1366.68 59.15 o 7 1 0 876.79 1464.03 37.98 o 9 1 0 242.31 492.09 26.66 o 10 1 0 5264.41 5185.78 68.27 o 11 1 0 305.88 308.11 26.76 o 12 1 0 207.97 275.81 34.94 o 13 1 0 6.91 14.36 45.72 o 14 1 0 241.92 135.17 51.08 o 15 1 0 496.57 569.54 113.25 o 16 1 0 50.98 9.82 82.33 o 17 1 0 66.88 129.28 120.85 o 18 1 0 19.07 -34.21 69.47 o 19 1 0 3.00 27.76 75.78 o 3 2 0 749.79 752.52 26.86 o 4 2 0 1631.74 2237.61 41.81 o 5 2 0 2509.39 3152.57 43.17 o 6 2 0 3610.21 2830.99 42.66 o 7 2 0 3117.72 3133.82 48.40 o 8 2 0 4906.24 5480.66 74.38 o 9 2 0 607.82 811.02 36.44 o 10 2 0 244.80 242.41 25.37 o 11 2 0 5460.73 5340.59 71.57 o 12 2 0 3639.95 3406.71 69.48 o 13 2 0 1632.52 1738.17 116.19 o 14 2 0 125.46 116.08 70.67 o 15 2 0 1716.52 1783.28 143.54 o 16 2 0 328.69 121.44 62.98 o 17 2 0 3641.18 3489.81 117.18 o 18 2 0 2.77 -51.68 69.27 o 19 2 0 1295.15 1452.74 113.97 o 3 3 0 6929.84 8925.66 99.22 o 4 3 0 28445.12 31220.00 319.06 o 5 3 0 23813.57 24520.37 258.23 o 6 3 0 12986.80 14034.70 144.32 o 7 3 0 16660.07 16725.19 172.86 o 8 3 0 8636.74 8876.00 106.63 o 9 3 0 1355.30 1501.05 42.43 o 10 3 0 9294.33 9264.30 106.42 o 11 3 0 5138.99 5073.23 73.95 o 12 3 0 1764.95 1790.71 54.10 o 13 3 0 366.43 483.88 81.61 o 14 3 0 1938.35 907.07 179.44 o 15 3 0 1326.49 1358.41 88.83 o 16 3 0 675.77 510.37 92.83 o 17 3 0 310.84 402.82 66.63 o 18 3 0 194.94 178.44 77.12 o 19 3 0 216.08 224.41 72.05 o 2 4 0 3480.33 2963.51 42.29 o 3 4 0 3340.53 4008.37 60.12 o 4 4 0 2.64 92.21 20.07 o 5 4 0 32103.20 33372.35 437.91 o 6 4 0 761.99 922.12 31.58 o 7 4 0 5719.60 5368.55 70.77 o 8 4 0 5532.45 5890.31 83.30 o 9 4 0 3012.76 2562.87 51.59 o 10 4 0 664.89 616.50 29.16 o 11 4 0 958.75 927.18 41.16 o 12 4 0 661.11 683.33 45.08 o 13 4 0 201.45 358.35 70.68 o 14 4 0 35.12 117.18 106.80 o 15 4 0 1807.89 1802.03 99.53 o 16 4 0 82.43 35.74 77.60 o 17 4 0 796.28 841.85 80.18 o 18 4 0 39.98 8.08 64.96 o 19 4 0 189.03 233.77 76.11 o 1 5 0 6510.21 6051.77 83.44 o 2 5 0 10633.37 8883.15 114.32 o 3 5 0 267.95 162.84 28.77 o 4 5 0 40111.80 39566.16 420.50 o 5 5 0 15307.68 15870.42 165.34 o 6 5 0 25987.61 25563.79 279.81 o 7 5 0 6448.19 7313.77 119.69 o 8 5 0 18425.27 20125.61 219.88 o 9 5 0 466.17 381.30 24.40 o 10 5 0 1266.92 1246.26 37.81 o 11 5 0 11257.09 10795.96 127.68 o 12 5 0 1749.90 1708.66 87.73 o 13 5 0 6951.26 6966.15 157.09 o 14 5 0 23.16 -7.59 62.12 o 15 5 0 42.75 62.81 55.97 o 16 5 0 175.48 316.74 72.32 o 17 5 0 171.29 106.27 69.58 o 18 5 0 156.15 63.42 65.86 o 19 5 0 27.74 52.36 76.16 o 0 6 0 40400.39 44253.48 1219.34 o 1 6 0 4985.45 4055.23 99.45 o 2 6 0 3400.56 3882.89 60.96 o 3 6 0 2432.36 2416.59 39.88 o 4 6 0 2.29 231.15 21.54 o 5 6 0 41066.94 40625.12 432.21 o 6 6 0 7396.05 7093.18 85.33 o 7 6 0 13596.79 15023.32 186.89 o 8 6 0 8324.90 8966.98 104.86 o 9 6 0 12332.73 12061.49 136.34 o 10 6 0 17.85 10.70 23.60 o 11 6 0 7085.47 6934.50 108.03 o 12 6 0 4007.38 3753.28 86.36 o 13 6 0 533.84 274.46 111.50 o 14 6 0 3438.15 3361.86 103.66 o 15 6 0 3137.53 3072.59 105.39 o 16 6 0 19.30 82.93 59.02 o 17 6 0 259.42 208.80 70.11 o 18 6 0 157.89 185.52 83.43 o 19 6 0 456.66 596.15 79.13 o 1 7 0 19132.04 19196.45 239.06 o 2 7 0 19224.73 20177.80 257.86 o 3 7 0 999.77 821.72 30.62 o 4 7 0 15888.57 16341.23 184.18 o 5 7 0 211.15 970.88 36.20 o 6 7 0 12886.18 13040.25 141.14 o 8 7 0 1177.15 1083.14 40.27 o 9 7 0 986.14 1104.68 38.99 o 10 7 0 4981.10 5098.80 70.95 o 11 7 0 2325.17 2228.42 55.91 o 12 7 0 108.92 131.61 40.23 o 13 7 0 2239.82 2122.92 141.87 o 15 7 0 1064.20 2256.47 237.26 o 16 7 0 100.98 211.67 57.31 o 17 7 0 9.08 -5.27 63.30 o 18 7 0 185.72 263.12 85.79 o 19 7 0 516.24 660.96 86.09 o 0 8 0 26674.44 27146.95 715.50 o 1 8 0 18861.36 20406.15 268.72 o 2 8 0 87.62 106.94 20.95 o 3 8 0 136.72 681.60 34.41 o 4 8 0 4938.08 5614.19 73.78 o 5 8 0 3240.30 3716.77 58.67 o 6 8 0 3972.65 3981.39 69.18 o 7 8 0 947.60 1063.83 36.97 o 8 8 0 533.17 456.41 34.47 o 9 8 0 1253.33 1170.54 37.69 o 10 8 0 79.92 242.64 32.90 o 11 8 0 3195.40 3499.39 69.06 o 12 8 0 416.98 332.17 41.91 o 13 8 0 1636.40 1629.79 78.49 o 14 8 0 1801.90 1853.20 99.09 o 15 8 0 2516.66 2588.31 95.79 o 16 8 0 2162.10 2295.71 94.74 o 17 8 0 430.21 439.69 68.25 o 18 8 0 1110.78 1197.64 95.08 o 19 8 0 10.60 -8.04 97.68 o 1 9 0 8882.71 8473.92 169.38 o 2 9 0 3837.35 4036.73 80.13 o 3 9 0 7824.79 8556.12 152.61 o 4 9 0 138.97 191.63 29.63 o 5 9 0 10636.27 11004.57 137.51 o 6 9 0 7123.83 6880.11 101.05 o 7 9 0 1334.93 1225.42 41.93 o 8 9 0 757.97 814.97 35.08 o 9 9 0 1760.49 1817.35 45.93 o 10 9 0 2257.15 2358.79 49.96 o 11 9 0 1455.57 1478.97 62.46 o 12 9 0 2221.99 1990.06 69.60 o 13 9 0 3154.42 3212.44 103.02 o 14 9 0 182.82 230.08 61.93 o 15 9 0 284.03 326.42 58.15 o 16 9 0 2013.22 2124.87 96.11 o 17 9 0 52.87 33.36 66.17 o 18 9 0 221.49 200.69 78.02 o 0 10 0 600.11 638.67 50.50 o 1 10 0 12.79 40.78 23.54 o 2 10 0 2679.55 2815.89 67.97 o 3 10 0 390.37 551.72 39.50 o 4 10 0 2179.98 2429.39 51.36 o 6 10 0 244.37 290.41 33.93 o 7 10 0 1492.70 1448.83 42.80 o 8 10 0 2956.79 2768.79 51.66 o 9 10 0 474.79 561.62 34.32 o 10 10 0 55.68 124.80 32.49 o 11 10 0 725.58 671.72 45.23 o 12 10 0 82.47 130.95 56.02 o 13 10 0 32.75 131.61 46.69 o 14 10 0 5062.66 4720.22 137.59 o 15 10 0 190.94 205.66 56.33 o 16 10 0 1262.12 1267.98 86.85 o 17 10 0 255.53 234.66 64.81 o 18 10 0 170.96 303.96 80.02 o 1 11 0 18508.69 20356.55 295.53 o 2 11 0 3780.44 4132.74 72.22 o 3 11 0 5228.47 5860.71 107.90 o 5 11 0 2519.52 2242.51 82.37 o 6 11 0 23.18 1610.32 345.79 o 7 11 0 322.98 379.74 27.30 o 8 11 0 605.52 535.27 28.45 o 9 11 0 375.19 442.18 42.57 o 10 11 0 2235.56 2102.20 63.12 o 11 11 0 9164.39 9066.18 218.05 o 12 11 0 2605.46 2550.60 104.89 o 13 11 0 16.40 -2.34 48.19 o 14 11 0 352.76 368.05 54.15 o 15 11 0 520.69 532.33 58.83 o 16 11 0 790.00 713.12 70.17 o 17 11 0 23.87 164.67 70.83 o 18 11 0 72.46 20.30 77.45 o 0 12 0 282.45 345.19 45.20 o 1 12 0 13098.05 13983.12 300.02 o 3 12 0 4391.14 12577.15 633.53 o 4 12 0 86.91 197.76 31.75 o 6 12 0 519.58 504.40 32.50 o 7 12 0 79.25 87.73 34.37 o 8 12 0 747.35 746.34 39.10 o 9 12 0 831.37 642.97 44.17 o 10 12 0 2364.26 2095.52 89.91 o 11 12 0 114.81 112.40 44.91 o 12 12 0 151.35 192.83 52.56 o 13 12 0 3406.04 3346.56 98.70 o 14 12 0 2817.61 2822.61 98.42 o 15 12 0 0.06 111.46 56.53 o 16 12 0 37.88 187.03 63.29 o 17 12 0 33.10 107.66 74.23 o 18 12 0 17.14 -38.65 84.07 o 1 13 0 8209.55 8789.43 187.05 o 2 13 0 1666.96 1359.66 64.27 o 3 13 0 1278.44 1290.08 64.07 o 4 13 0 28.02 822.83 171.63 o 5 13 0 1884.12 1892.34 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33.79 o 5 15 0 1500.41 1363.29 43.82 o 6 15 0 4618.62 4068.29 70.95 o 7 15 0 182.12 214.34 31.92 o 8 15 0 166.92 175.71 36.38 o 9 15 0 870.07 875.19 53.12 o 10 15 0 180.95 279.21 78.64 o 11 15 0 81.25 109.08 55.58 o 12 15 0 1801.58 1840.10 93.77 o 13 15 0 78.20 75.02 57.50 o 14 15 0 896.17 828.20 64.35 o 15 15 0 203.90 263.89 63.31 o 16 15 0 130.38 68.44 72.18 o 17 15 0 707.26 802.11 85.15 o 0 16 0 1622.40 1374.90 64.43 o 1 16 0 201.80 194.36 36.35 o 2 16 0 596.09 590.32 35.39 o 3 16 0 405.24 469.23 31.03 o 4 16 0 301.35 291.34 33.77 o 5 16 0 146.37 1070.18 232.21 o 6 16 0 57.90 52.75 32.12 o 7 16 0 660.37 630.05 43.76 o 8 16 0 8.24 169.11 95.91 o 9 16 0 2238.50 2204.12 77.07 o 10 16 0 1.42 -4.34 51.63 o 11 16 0 1293.95 1197.93 81.97 o 12 16 0 135.93 117.22 55.58 o 13 16 0 216.18 246.48 58.12 o 14 16 0 574.72 633.88 65.39 o 15 16 0 968.41 909.91 74.84 o 16 16 0 589.50 735.46 77.42 o 1 17 0 1941.26 1987.79 59.07 o 2 17 0 76.06 30.33 32.52 o 3 17 0 2540.33 2445.34 90.43 o 4 17 0 5064.12 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0 217.97 224.54 82.04 o 12 21 0 448.31 485.83 72.36 o 13 21 0 869.93 900.99 76.27 o 14 21 0 588.78 681.93 81.41 o 0 22 0 2314.14 1734.00 164.06 o 1 22 0 941.24 3601.79 471.64 o 2 22 0 2346.88 2386.43 291.80 o 3 22 0 3698.21 3939.09 273.60 o 4 22 0 1894.05 1927.57 171.73 o 5 22 0 428.37 264.59 73.11 o 6 22 0 4.50 1362.97 459.37 o 7 22 0 199.69 216.83 69.39 o 8 22 0 1807.02 2138.97 187.98 o 9 22 0 29.37 83.59 77.96 o 10 22 0 122.26 223.48 108.93 o 11 22 0 11.29 28.08 68.59 o 12 22 0 51.22 26.52 69.03 o 13 22 0 507.46 554.02 77.15 o 1 23 0 1.48 -154.18 183.88 o 2 23 0 2065.14 2420.61 194.56 o 3 23 0 756.68 827.43 83.88 o 4 23 0 3838.13 3698.43 142.75 o 5 23 0 487.93 266.33 129.69 o 6 23 0 6770.35 6701.47 198.87 o 7 23 0 1333.22 1409.14 92.78 o 8 23 0 3155.20 3284.61 113.66 o 9 23 0 3248.51 3275.65 136.55 o 10 23 0 10.73 84.73 134.07 o 11 23 0 3194.19 3115.19 201.83 o 12 23 0 1403.55 1415.00 93.16 o 0 24 0 471.44 605.76 113.58 o 1 24 0 275.52 298.00 80.84 o 2 24 0 1245.66 1501.56 207.66 o 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710.22 817.73 90.83 o 3 27 0 136.71 222.87 92.58 o 4 27 0 1.56 22.07 101.28 o 5 27 0 459.24 1572.85 362.20 o 6 27 0 81.91 201.68 75.80 o 7 27 0 1006.50 1128.02 84.85 o 8 27 0 722.86 636.50 82.45 o 9 27 0 1493.69 1351.56 100.20 o 0 28 0 1328.08 1135.81 143.87 o 1 28 0 29.49 1399.56 405.14 o 2 28 0 684.05 944.92 217.52 o 3 28 0 557.77 2856.79 1004.56 o 4 28 0 86.26 142.56 289.98 o 5 28 0 4468.98 4677.60 238.07 o 6 28 0 48.02 35.43 82.37 o 7 28 0 637.82 840.70 89.01 o 1 29 0 2.33 -82.98 122.04 o 2 29 0 1457.23 1640.53 141.57 o 3 29 0 1292.58 1361.04 115.02 o 4 29 0 248.90 383.94 101.08 o 5 29 0 75.11 137.02 101.75 o 6 29 0 36.17 54.62 111.40 o 0 30 0 2541.10 2428.43 228.42 o 1 30 0 262.00 200.27 112.18 o 2 30 0 13.64 -106.38 106.38 o 3 30 0 0.58 -31.81 167.87 o -19 1 1 113.66 96.85 97.97 o -18 1 1 6.24 -3.22 83.66 o -17 1 1 574.67 653.16 90.97 o -16 1 1 4258.01 4273.62 133.86 o -15 1 1 1166.31 1246.64 123.20 o -14 1 1 4469.30 4498.77 129.83 o -13 1 1 2615.25 2341.23 144.63 o -12 1 1 51.20 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