#------------------------------------------------------------------------------ #$Date: 2017-08-25 10:02:23 +0300 (Fri, 25 Aug 2017) $ #$Revision: 199946 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/08/2020860.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_2020860 _cell_angle_alpha 90.000 _cell_angle_beta 97.639 _cell_angle_gamma 90.000 _cell_length_a 14.2045 _cell_length_b 6.9634 _cell_length_c 8.4505 _exptl_crystal_F_000 380.00 _reflns_d_resolution_high 0.7489 _cod_data_source_file eg3185IIIsup4.hkl _cod_data_source_block III _shelx_title ' AY37 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 92.57 _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 4.03 4.78 0.09 o 3 0 0 830.37 826.70 12.44 o 4 0 0 6.44 3.50 0.23 o 5 0 0 65.94 82.49 0.89 o 6 0 0 278.74 324.21 3.14 o 7 0 0 27.35 30.37 0.50 o 8 0 0 1867.43 2050.37 19.27 o 9 0 0 43.36 50.36 0.66 o 10 0 0 1015.02 994.04 35.17 o 11 0 0 338.51 365.78 4.28 o 12 0 0 244.82 272.09 3.32 o 13 0 0 0.40 0.62 0.26 o 14 0 0 7.50 6.17 0.46 o 15 0 0 0.54 0.59 0.26 o 16 0 0 4.84 5.65 0.51 o 17 0 0 3.98 4.50 0.49 o 18 0 0 13.23 10.68 0.94 o 1 1 0 128.36 136.71 0.95 o 2 1 0 556.78 580.14 3.87 o 3 1 0 39.56 36.12 0.30 o 4 1 0 616.50 594.43 5.57 o 5 1 0 113.14 113.52 0.90 o 6 1 0 149.05 154.91 1.12 o 7 1 0 106.80 109.02 0.90 o 8 1 0 22.10 19.83 0.28 o 9 1 0 92.90 92.86 0.82 o 10 1 0 105.31 110.86 1.06 o 11 1 0 1.71 1.20 0.12 o 12 1 0 50.90 49.54 0.70 o 13 1 0 4.68 4.20 0.28 o 14 1 0 0.47 0.34 0.18 o 15 1 0 11.19 10.92 0.43 o 16 1 0 7.89 7.62 0.44 o 17 1 0 12.33 14.69 0.55 o 18 1 0 0.03 0.14 0.30 o 0 2 0 1811.93 2101.93 20.08 o 1 2 0 1315.95 1353.41 8.98 o 2 2 0 589.01 634.14 4.24 o 3 2 0 3422.90 3696.39 24.89 o 4 2 0 889.92 973.81 6.47 o 5 2 0 50.64 42.69 0.39 o 6 2 0 0.67 0.56 0.06 o 7 2 0 278.19 271.84 1.93 o 8 2 0 15.42 8.75 0.21 o 9 2 0 55.13 57.69 0.70 o 10 2 0 8.71 7.81 0.20 o 11 2 0 205.54 197.91 2.81 o 12 2 0 0.05 0.18 0.15 o 13 2 0 13.43 11.72 0.34 o 14 2 0 41.57 39.53 0.80 o 15 2 0 56.79 59.56 1.05 o 16 2 0 0.13 0.35 0.35 o 17 2 0 5.45 6.44 0.40 o 18 2 0 0.81 0.61 0.44 o 1 3 0 289.27 276.30 1.94 o 2 3 0 8.81 9.27 0.16 o 3 3 0 1835.10 2176.70 14.43 o 4 3 0 258.72 291.79 2.05 o 5 3 0 570.38 641.19 4.34 o 6 3 0 610.48 707.37 4.79 o 7 3 0 174.13 182.19 1.37 o 8 3 0 18.25 16.57 0.25 o 9 3 0 62.49 60.03 0.58 o 10 3 0 168.67 169.04 1.56 o 11 3 0 209.12 212.52 2.12 o 12 3 0 83.11 79.33 1.00 o 13 3 0 491.47 500.80 4.61 o 14 3 0 324.11 353.10 3.83 o 15 3 0 0.26 0.92 0.28 o 16 3 0 11.14 12.19 0.59 o 17 3 0 19.96 20.96 0.78 o 0 4 0 5.28 4.64 0.19 o 1 4 0 12.50 12.15 0.20 o 2 4 0 322.14 327.65 2.32 o 3 4 0 25.47 23.32 0.29 o 4 4 0 38.08 34.98 0.38 o 5 4 0 26.88 26.60 0.40 o 6 4 0 0.06 0.47 0.09 o 7 4 0 32.28 31.82 0.47 o 8 4 0 4.52 3.84 0.16 o 9 4 0 24.06 20.72 0.38 o 10 4 0 80.10 78.80 0.98 o 11 4 0 3.31 3.57 0.25 o 12 4 0 0.81 0.52 0.17 o 13 4 0 10.10 9.48 0.51 o 14 4 0 5.15 6.15 0.34 o 15 4 0 5.64 7.05 0.48 o 16 4 0 2.19 1.75 0.41 o 1 5 0 48.00 38.83 0.52 o 2 5 0 345.17 349.10 2.90 o 3 5 0 15.98 13.56 0.27 o 4 5 0 0.60 1.10 0.11 o 5 5 0 45.20 48.50 0.62 o 6 5 0 32.22 32.39 0.45 o 7 5 0 0.06 0.08 0.11 o 8 5 0 6.14 4.99 0.21 o 9 5 0 8.17 10.47 0.30 o 10 5 0 170.54 162.66 1.75 o 11 5 0 1.16 1.41 0.21 o 12 5 0 0.00 -0.10 0.16 o 13 5 0 24.40 25.54 0.68 o 14 5 0 5.82 6.24 0.36 o 15 5 0 4.27 5.66 0.44 o 0 6 0 1952.50 2002.18 21.69 o 1 6 0 335.75 333.44 2.85 o 2 6 0 34.21 32.23 0.51 o 3 6 0 22.09 24.00 0.66 o 4 6 0 4.44 4.67 0.26 o 5 6 0 3.01 2.59 0.24 o 6 6 0 20.88 22.26 0.43 o 7 6 0 8.71 6.35 0.28 o 8 6 0 46.92 42.02 0.78 o 9 6 0 24.23 24.47 0.58 o 10 6 0 61.64 58.14 1.12 o 11 6 0 75.60 74.37 1.55 o 12 6 0 17.61 17.04 0.61 o 13 6 0 1.37 1.48 0.43 o 14 6 0 0.00 0.32 0.36 o 1 7 0 19.60 18.49 0.50 o 2 7 0 24.21 23.57 0.67 o 3 7 0 8.78 8.75 0.36 o 4 7 0 10.24 10.12 0.38 o 5 7 0 2.07 2.34 0.23 o 6 7 0 0.15 0.64 0.21 o 7 7 0 9.98 7.58 0.42 o 8 7 0 3.76 3.12 0.31 o 9 7 0 1.68 1.49 0.30 o 10 7 0 3.80 3.62 0.39 o 11 7 0 0.02 0.03 0.34 o 0 8 0 32.81 32.16 1.01 o 1 8 0 0.19 0.46 0.18 o 2 8 0 7.05 6.88 0.53 o 3 8 0 107.02 113.62 1.57 o 4 8 0 101.80 115.31 1.59 o 5 8 0 0.49 0.95 0.35 o 6 8 0 5.22 5.33 0.86 o 7 8 0 2.47 3.65 0.35 o 8 8 0 0.13 0.29 0.31 o 9 8 0 1.27 1.90 0.52 o 1 9 0 0.08 -0.06 0.26 o 2 9 0 15.17 18.94 1.09 o 3 9 0 2.47 2.76 0.56 o -18 1 1 0.59 0.55 0.40 o -17 1 1 6.26 6.81 0.40 o -16 1 1 36.15 35.10 0.79 o -15 1 1 55.19 53.71 0.97 o -14 1 1 5.11 4.93 0.28 o -13 1 1 96.51 95.56 1.15 o -12 1 1 356.45 354.48 2.98 o -11 1 1 52.55 51.96 0.62 o -10 1 1 0.08 0.19 0.08 o -9 1 1 360.27 390.64 2.91 o -8 1 1 342.00 363.32 2.51 o -7 1 1 26.92 37.82 0.36 o -6 1 1 18.63 24.21 0.26 o -5 1 1 209.22 232.26 1.61 o -4 1 1 309.13 306.65 2.09 o -3 1 1 556.39 579.14 3.87 o -2 1 1 1193.69 1350.44 9.12 o -1 1 1 8569.33 9057.58 248.97 o 0 1 1 97.43 83.99 0.72 o 1 1 1 1474.44 1549.21 11.14 o 2 1 1 2275.53 2463.85 17.77 o 3 1 1 2801.30 2972.34 20.08 o 4 1 1 280.54 282.87 1.97 o 5 1 1 64.92 67.96 0.54 o 6 1 1 30.82 37.87 0.38 o 7 1 1 529.59 602.83 4.07 o 8 1 1 281.43 303.62 2.13 o 9 1 1 0.01 0.35 0.13 o 10 1 1 13.92 12.72 0.24 o 11 1 1 182.26 190.75 1.91 o 12 1 1 34.07 33.72 0.68 o 13 1 1 49.10 45.74 0.84 o 14 1 1 43.36 41.27 0.81 o 15 1 1 0.08 0.36 0.19 o 16 1 1 1.39 1.74 0.26 o 17 1 1 0.45 0.45 0.22 o 18 1 1 30.50 35.57 1.63 o -17 2 1 1.77 1.95 0.28 o -16 2 1 1.66 2.16 0.26 o -15 2 1 28.31 27.14 0.56 o -14 2 1 134.09 134.31 1.53 o -13 2 1 178.29 182.56 1.91 o -12 2 1 17.28 15.79 0.35 o -11 2 1 7.97 7.16 0.35 o -10 2 1 273.74 279.49 3.82 o -9 2 1 225.50 205.95 3.65 o -8 2 1 26.55 26.09 0.31 o -7 2 1 2.44 2.69 0.13 o -6 2 1 1.17 1.32 0.08 o -5 2 1 191.98 205.86 1.64 o -4 2 1 1374.40 1558.44 10.37 o -3 2 1 39.92 43.38 0.59 o -2 2 1 6822.50 7461.74 65.27 o -1 2 1 403.46 413.90 2.99 o 0 2 1 46.62 57.57 0.46 o 1 2 1 1164.73 1284.02 8.54 o 2 2 1 434.36 466.35 3.15 o 3 2 1 107.94 93.67 0.71 o 4 2 1 569.70 606.24 4.07 o 5 2 1 1473.00 1574.33 10.44 o 6 2 1 170.97 170.42 1.25 o 7 2 1 100.53 98.78 1.42 o 8 2 1 152.06 139.58 1.08 o 9 2 1 136.56 138.46 1.18 o 10 2 1 32.66 31.62 0.41 o 11 2 1 19.70 16.50 0.37 o 12 2 1 0.02 -0.08 0.12 o 13 2 1 43.63 45.74 0.96 o 14 2 1 0.00 -0.16 0.16 o 15 2 1 11.24 13.47 0.49 o 16 2 1 64.68 62.82 1.14 o 17 2 1 41.08 48.00 1.01 o 18 2 1 0.10 -0.16 0.45 o -17 3 1 0.83 0.69 0.37 o -16 3 1 15.07 15.41 0.64 o -15 3 1 1.00 1.11 0.21 o -14 3 1 2.66 3.02 0.26 o -13 3 1 17.86 19.04 0.79 o -12 3 1 240.24 238.38 2.68 o -11 3 1 2.03 2.18 0.17 o -10 3 1 16.80 16.03 0.32 o -9 3 1 1.12 1.08 0.10 o -8 3 1 7.81 6.70 0.17 o -7 3 1 3.03 3.16 0.12 o -6 3 1 6.79 7.31 0.17 o -5 3 1 38.94 40.61 0.40 o -4 3 1 140.20 158.51 1.18 o -3 3 1 10.75 7.17 0.17 o -2 3 1 614.10 662.79 4.78 o -1 3 1 4.59 3.53 0.14 o 0 3 1 4.89 7.58 0.17 o 1 3 1 0.73 -0.09 0.09 o 2 3 1 22.48 22.45 0.26 o 3 3 1 29.27 28.56 0.31 o 4 3 1 254.66 268.42 1.90 o 5 3 1 24.70 22.18 0.27 o 6 3 1 8.85 7.81 0.17 o 7 3 1 100.05 108.37 0.88 o 8 3 1 23.29 21.50 0.32 o 9 3 1 31.30 29.70 0.40 o 10 3 1 19.79 17.63 0.31 o 11 3 1 19.62 19.68 0.37 o 12 3 1 14.99 15.26 0.39 o 13 3 1 8.55 9.54 0.44 o 14 3 1 50.73 53.12 0.97 o 15 3 1 17.18 17.55 0.67 o 16 3 1 8.89 9.85 0.56 o 17 3 1 12.92 14.73 1.13 o -16 4 1 4.15 5.00 0.34 o -15 4 1 5.63 6.51 0.37 o -14 4 1 108.41 109.59 1.55 o -13 4 1 155.63 157.56 1.98 o -12 4 1 15.83 15.40 0.46 o -11 4 1 8.00 8.32 0.34 o -10 4 1 302.37 298.21 2.83 o -9 4 1 12.33 9.32 0.26 o -8 4 1 3.48 2.61 0.24 o -7 4 1 4.44 4.50 0.17 o -6 4 1 30.28 26.71 0.38 o -5 4 1 57.85 39.25 0.47 o -4 4 1 215.57 255.08 2.15 o -3 4 1 58.47 73.48 0.71 o -2 4 1 2934.24 3235.13 22.90 o -1 4 1 76.76 73.45 0.70 o 0 4 1 0.81 0.49 0.07 o 1 4 1 378.90 346.13 2.43 o 2 4 1 99.37 81.48 0.69 o 3 4 1 5.35 5.11 0.15 o 4 4 1 948.50 1009.90 6.78 o 5 4 1 660.96 708.31 4.82 o 6 4 1 94.08 103.94 0.87 o 7 4 1 0.03 0.65 0.10 o 8 4 1 158.23 141.18 1.36 o 9 4 1 49.24 48.05 0.63 o 10 4 1 23.11 23.19 0.42 o 11 4 1 3.28 3.06 0.21 o 12 4 1 33.23 32.41 0.67 o 13 4 1 25.87 23.19 0.58 o 14 4 1 1.06 1.19 0.27 o 15 4 1 42.63 45.55 1.12 o 16 4 1 51.28 51.20 1.46 o -15 5 1 0.00 0.30 0.20 o -14 5 1 10.73 10.96 0.45 o -13 5 1 0.24 0.48 0.19 o -12 5 1 16.37 15.60 0.48 o -11 5 1 1.41 1.33 0.21 o -10 5 1 7.08 6.68 0.32 o -9 5 1 30.31 26.16 0.46 o -8 5 1 113.52 98.33 0.97 o -7 5 1 13.43 11.08 0.27 o -6 5 1 0.16 0.31 0.10 o -5 5 1 50.06 47.12 0.57 o -4 5 1 9.88 9.69 0.24 o -3 5 1 22.61 17.50 0.31 o -2 5 1 33.60 31.89 0.43 o -1 5 1 281.69 276.29 2.18 o 0 5 1 94.60 81.58 0.80 o 1 5 1 46.48 46.65 0.59 o 2 5 1 226.97 227.03 1.98 o 3 5 1 113.50 97.91 1.01 o 4 5 1 97.66 95.21 0.98 o 5 5 1 52.62 47.97 0.56 o 6 5 1 3.09 2.67 0.15 o 7 5 1 71.58 70.44 0.83 o 8 5 1 5.84 6.30 0.24 o 9 5 1 28.41 29.45 0.57 o 10 5 1 106.55 103.00 1.24 o 11 5 1 4.31 4.14 0.28 o 12 5 1 6.91 6.64 0.39 o 13 5 1 8.02 8.56 0.44 o 14 5 1 0.08 0.31 0.32 o 15 5 1 6.64 7.49 0.82 o -14 6 1 0.00 0.30 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1.25 o 0 7 1 23.63 25.84 0.53 o 1 7 1 1.66 1.40 0.18 o 2 7 1 24.45 24.46 0.52 o 3 7 1 65.92 67.82 0.95 o 4 7 1 61.74 59.69 1.22 o 5 7 1 25.54 26.50 0.88 o 6 7 1 28.22 27.83 0.66 o 7 7 1 7.28 7.04 0.37 o 8 7 1 29.44 31.01 0.71 o 9 7 1 2.22 2.13 0.29 o 10 7 1 12.44 9.99 0.47 o 11 7 1 10.34 10.00 0.94 o 12 7 1 4.17 5.57 0.80 o -9 8 1 1.66 1.93 0.54 o -8 8 1 0.01 0.24 0.67 o -7 8 1 6.16 6.40 0.42 o -6 8 1 9.13 9.80 0.41 o -5 8 1 15.00 15.55 0.60 o -4 8 1 45.06 47.19 0.89 o -3 8 1 18.23 19.10 0.55 o -2 8 1 1.27 1.64 0.23 o -1 8 1 11.01 10.62 0.42 o 0 8 1 34.27 34.68 0.86 o 1 8 1 10.55 10.16 0.41 o 2 8 1 65.23 66.39 1.09 o 3 8 1 0.37 0.59 0.19 o 4 8 1 2.18 2.52 0.32 o 5 8 1 2.28 2.00 0.30 o 6 8 1 10.73 12.19 0.54 o 7 8 1 47.09 48.42 1.10 o 8 8 1 2.82 3.21 0.55 o 9 8 1 4.80 5.03 0.73 o -4 9 1 22.57 30.74 1.41 o -3 9 1 0.53 -0.08 0.38 o -2 9 1 45.92 54.38 1.35 o -1 9 1 28.72 36.12 1.07 o 0 9 1 2.29 2.53 0.37 o 1 9 1 1.55 0.98 0.39 o -18 0 2 27.33 31.29 1.13 o -17 0 2 25.31 23.06 1.13 o -16 0 2 51.48 45.20 1.85 o -15 0 2 95.82 88.63 1.90 o -14 0 2 122.26 119.39 2.62 o -13 0 2 146.64 151.38 2.37 o -12 0 2 169.81 170.76 2.23 o -11 0 2 47.81 42.94 1.67 o -10 0 2 22.01 29.65 0.69 o -9 0 2 717.24 778.58 8.64 o -8 0 2 2318.99 2640.11 29.29 o -7 0 2 853.63 995.73 10.91 o -6 0 2 388.30 407.53 4.58 o -5 0 2 3533.74 3987.44 44.36 o -4 0 2 1059.01 1177.21 13.00 o -3 0 2 689.81 848.30 9.97 o -2 0 2 542.52 512.62 5.20 o -1 0 2 422.35 445.72 5.00 o 0 0 2 1370.77 1483.78 16.47 o 1 0 2 193.00 209.46 2.56 o 4 0 2 681.83 664.05 6.47 o 5 0 2 1479.27 1620.60 17.70 o 6 0 2 96.34 104.25 2.50 o 7 0 2 197.82 217.79 2.21 o 8 0 2 212.33 235.46 2.40 o 9 0 2 39.71 40.45 0.74 o 10 0 2 129.85 141.19 1.90 o 11 0 2 235.33 227.67 2.89 o 12 0 2 214.03 201.69 3.37 o 13 0 2 88.60 94.16 3.68 o 14 0 2 130.42 123.29 2.39 o 15 0 2 6.87 9.03 0.60 o 16 0 2 0.03 -0.36 0.37 o 17 0 2 1.72 1.50 0.39 o -18 1 2 0.65 1.11 0.25 o -17 1 2 4.43 4.93 0.36 o -16 1 2 1.33 1.50 0.23 o -15 1 2 6.50 6.47 0.29 o -14 1 2 65.99 62.42 0.78 o -13 1 2 5.63 5.40 0.22 o -12 1 2 66.19 62.79 0.74 o -11 1 2 16.60 16.00 0.32 o -10 1 2 24.32 20.49 0.34 o -9 1 2 59.41 52.36 0.60 o -8 1 2 25.69 27.13 0.32 o -7 1 2 7.37 11.68 0.19 o -6 1 2 7.26 4.22 0.10 o -5 1 2 0.73 0.40 0.05 o -4 1 2 1413.57 1538.24 16.23 o -3 1 2 272.99 274.46 1.89 o -2 1 2 2.12 3.00 0.08 o -1 1 2 1014.87 1040.28 7.53 o 0 1 2 2.80 3.75 0.13 o 1 1 2 132.45 137.34 1.14 o 2 1 2 61.69 65.42 0.54 o 3 1 2 4.66 3.50 0.11 o 4 1 2 14.91 14.47 0.22 o 5 1 2 252.17 281.63 2.29 o 6 1 2 52.04 43.24 0.45 o 7 1 2 152.12 145.35 1.19 o 8 1 2 2.44 3.65 0.13 o 9 1 2 35.91 37.28 0.47 o 10 1 2 20.17 18.57 0.35 o 11 1 2 9.40 9.59 0.27 o 12 1 2 0.86 0.40 0.18 o 13 1 2 6.79 8.12 0.38 o 14 1 2 0.88 1.27 0.23 o 15 1 2 7.94 7.91 0.40 o 16 1 2 1.08 1.25 0.26 o 17 1 2 2.76 3.97 0.36 o -17 2 2 0.22 0.45 0.24 o -16 2 2 23.92 24.28 0.62 o -15 2 2 28.63 27.91 0.57 o -14 2 2 22.10 21.49 0.48 o -13 2 2 124.04 127.41 1.30 o -12 2 2 14.11 14.99 0.34 o -11 2 2 257.61 244.34 2.15 o -10 2 2 2.00 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