#------------------------------------------------------------------------------ #$Date: 2019-06-15 07:17:36 +0300 (Sat, 15 Jun 2019) $ #$Revision: 216004 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/16/2021672.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_2021672 _cell_angle_alpha 90.000 _cell_angle_beta 100.640 _cell_angle_gamma 90.000 _cell_length_a 10.1029 _cell_length_b 15.9363 _cell_length_c 19.3855 _exptl_crystal_F_000 1312.00 _reflns_d_resolution_high 0.8200 _cod_data_source_file fn3308Isup2.hkl _cod_data_source_block I _shelx_title ' smart_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 466.38 _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 2 0 0 71510.55 73325.70 1620.46 o 3 0 0 22235.70 22076.78 260.40 o 4 0 0 992.37 983.22 28.59 o 5 0 0 5288.90 5534.42 190.15 o 6 0 0 3880.68 4007.62 78.87 o 7 0 0 2340.80 2355.87 60.84 o 8 0 0 6556.39 6454.94 120.61 o 9 0 0 1508.59 1472.30 53.18 o 10 0 0 807.13 869.76 62.93 o 2 1 0 2804.89 2868.90 25.52 o 3 1 0 33.55 36.72 3.86 o 4 1 0 2383.25 2532.03 34.86 o 5 1 0 66.12 60.70 7.56 o 6 1 0 3446.46 3591.70 59.70 o 7 1 0 3693.96 3749.47 82.83 o 8 1 0 152.37 159.78 13.13 o 9 1 0 495.41 461.95 21.27 o 10 1 0 982.57 936.44 37.96 o 11 1 0 359.38 375.30 46.10 o 2 2 0 4009.92 4150.23 44.19 o 3 2 0 12899.33 13005.76 122.36 o 4 2 0 2684.38 2644.13 39.85 o 5 2 0 1797.32 1766.15 46.55 o 6 2 0 607.30 603.10 21.64 o 7 2 0 4414.36 4430.35 72.64 o 8 2 0 3028.30 3122.26 62.20 o 9 2 0 882.65 919.70 36.15 o 10 2 0 573.26 606.35 46.48 o 11 2 0 589.22 567.01 55.69 o 1 3 0 1412.77 1377.37 56.39 o 2 3 0 23.92 38.00 20.57 o 3 3 0 394.05 331.37 10.54 o 4 3 0 1314.25 1379.04 25.34 o 5 3 0 1252.46 1476.87 29.43 o 6 3 0 270.87 298.84 18.25 o 7 3 0 206.20 200.58 20.68 o 8 3 0 537.14 544.07 29.38 o 9 3 0 1478.07 1501.37 83.46 o 10 3 0 1016.33 979.79 49.54 o 11 3 0 307.59 287.54 29.71 o 0 4 0 8852.47 9133.63 95.27 o 1 4 0 3745.26 3635.29 46.49 o 2 4 0 4067.26 4048.92 102.28 o 3 4 0 6262.21 6165.79 89.20 o 4 4 0 824.73 830.77 24.23 o 5 4 0 1112.97 1182.28 24.98 o 6 4 0 2.20 15.93 5.42 o 7 4 0 2066.61 2164.63 54.60 o 8 4 0 2455.74 2358.40 60.58 o 9 4 0 313.83 363.57 44.51 o 10 4 0 371.38 395.58 49.66 o 11 4 0 138.06 136.29 39.74 o 1 5 0 1434.50 1632.75 29.54 o 2 5 0 7.88 14.22 5.85 o 3 5 0 453.83 547.32 19.24 o 4 5 0 126.91 118.88 19.46 o 5 5 0 185.08 156.98 33.38 o 6 5 0 118.28 99.19 12.73 o 7 5 0 103.03 76.09 23.81 o 8 5 0 186.46 176.53 33.49 o 9 5 0 61.13 85.71 28.97 o 10 5 0 49.35 80.41 28.91 o 11 5 0 7.78 -8.34 14.80 o 0 6 0 4771.14 5208.64 129.02 o 1 6 0 38.52 55.65 6.39 o 2 6 0 152.18 197.62 13.28 o 3 6 0 220.34 215.28 25.62 o 4 6 0 1141.42 1165.93 60.19 o 5 6 0 370.91 388.07 19.94 o 6 6 0 263.38 362.81 40.91 o 7 6 0 411.03 444.54 46.99 o 8 6 0 519.61 483.96 50.66 o 9 6 0 89.35 75.75 27.24 o 10 6 0 27.35 63.05 29.40 o 11 6 0 2.21 -18.55 25.69 o 1 7 0 316.30 412.84 16.95 o 2 7 0 842.44 1024.89 32.57 o 3 7 0 163.40 154.02 19.45 o 4 7 0 23.15 5.97 6.18 o 5 7 0 117.31 134.49 11.32 o 6 7 0 87.85 81.28 25.27 o 7 7 0 769.72 708.93 60.59 o 8 7 0 53.15 91.62 29.92 o 9 7 0 7.25 8.54 23.69 o 10 7 0 13.77 8.05 25.21 o 11 7 0 146.05 112.81 32.97 o 0 8 0 5899.52 5652.77 100.95 o 1 8 0 20591.04 20306.67 264.51 o 2 8 0 6865.42 7229.14 135.46 o 3 8 0 3173.76 3337.45 68.35 o 4 8 0 1295.38 1212.81 32.14 o 5 8 0 33.78 53.45 8.08 o 6 8 0 507.20 445.48 47.37 o 7 8 0 1963.04 1929.04 102.73 o 8 8 0 1619.35 1573.90 95.89 o 9 8 0 329.74 274.08 44.48 o 10 8 0 123.01 149.57 38.47 o 11 8 0 221.25 122.92 38.02 o 1 9 0 1351.56 1457.75 82.15 o 2 9 0 519.16 515.88 26.18 o 3 9 0 2187.35 2089.59 54.39 o 4 9 0 27.37 21.35 21.79 o 5 9 0 12.54 -23.17 24.09 o 6 9 0 187.60 185.09 34.77 o 7 9 0 190.17 358.40 48.48 o 8 9 0 825.34 894.37 74.62 o 9 9 0 506.97 658.19 69.31 o 10 9 0 222.52 273.04 46.19 o 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25.04 o 2 18 0 89.14 124.84 35.54 o 3 18 0 65.23 43.56 28.34 o 4 18 0 2.80 31.94 28.35 o 1 19 0 3.23 -25.20 25.20 o 2 19 0 41.30 43.90 30.16 o -11 1 1 2.28 19.15 22.56 o -10 1 1 43.61 22.74 11.39 o -9 1 1 58.69 53.07 9.60 o -8 1 1 35.54 46.61 10.20 o -7 1 1 43.80 44.07 8.35 o -6 1 1 820.45 820.68 33.44 o -5 1 1 1290.37 1445.33 35.17 o -4 1 1 624.16 634.50 14.94 o -3 1 1 330.77 321.57 10.58 o -2 1 1 5171.69 5437.06 53.89 o 2 1 1 36544.71 36777.36 239.27 o 3 1 1 9075.14 9357.58 87.40 o 4 1 1 95.80 150.12 9.58 o 5 1 1 436.11 378.17 16.09 o 6 1 1 993.23 1083.30 30.30 o 7 1 1 418.52 394.33 17.48 o 8 1 1 508.53 509.76 21.37 o 9 1 1 716.69 733.27 26.47 o 10 1 1 378.65 330.89 28.64 o -11 2 1 329.12 206.13 36.69 o -10 2 1 604.07 594.15 38.08 o -9 2 1 1867.34 1913.27 176.25 o -8 2 1 643.07 730.09 24.74 o -7 2 1 1025.55 1047.88 30.95 o -6 2 1 938.10 1017.85 28.00 o -5 2 1 2598.08 2518.13 36.09 o -4 2 1 2269.33 2350.70 31.38 o -3 2 1 10559.98 11020.99 109.41 o -2 2 1 20139.50 21216.09 206.44 o -1 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243.50 162.71 38.27 o -10 10 1 43.04 118.09 42.21 o -9 10 1 522.49 400.72 54.81 o -8 10 1 366.23 318.26 47.73 o -7 10 1 528.84 466.02 53.33 o -6 10 1 178.14 142.75 32.22 o -5 10 1 205.91 215.52 33.68 o -4 10 1 7.02 10.17 16.90 o -3 10 1 1361.09 1430.03 70.39 o -2 10 1 1668.49 1673.53 50.56 o -1 10 1 1096.35 1001.59 22.16 o 0 10 1 1786.27 1746.64 39.29 o 1 10 1 581.69 594.97 23.02 o 2 10 1 1045.72 1055.17 40.73 o 3 10 1 476.45 500.93 27.60 o 4 10 1 120.93 134.41 15.42 o 5 10 1 6.57 46.68 24.62 o 6 10 1 208.82 159.87 35.21 o 7 10 1 27.31 20.77 23.78 o 8 10 1 116.09 98.81 36.72 o 9 10 1 15.28 23.84 31.67 o 10 10 1 12.77 -28.21 28.21 o -10 11 1 0.08 -1.80 27.62 o -9 11 1 65.65 104.54 39.22 o -8 11 1 1.09 -28.66 32.14 o -7 11 1 19.24 8.06 23.87 o -6 11 1 59.02 13.30 21.40 o -5 11 1 1034.26 898.38 69.23 o -4 11 1 16.42 23.03 19.97 o -3 11 1 394.90 387.77 31.30 o -2 11 1 0.09 8.86 15.25 o -1 11 1 51.37 33.04 6.42 o 0 11 1 2.49 -4.86 7.43 o 1 11 1 34.21 52.66 13.11 o 2 11 1 161.54 136.07 16.50 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