#------------------------------------------------------------------------------ #$Date: 2016-12-15 04:06:24 +0200 (Thu, 15 Dec 2016) $ #$Revision: 189132 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/07/2020701.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_2020701 _cell_angle_alpha 90.000 _cell_angle_beta 98.187 _cell_angle_gamma 90.000 _cell_length_a 8.4370 _cell_length_b 23.5403 _cell_length_c 10.3281 _exptl_crystal_F_000 776.00 _reflns_d_resolution_high 0.8394 _cod_data_source_file eg32101sup2.hkl _cod_data_source_block 1 _shelx_title ' ZXD1123-14 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 126.65 _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 2768.49 2707.85 33.65 o 3 0 0 50.10 80.37 1.72 o 4 0 0 744.45 802.78 9.22 o 5 0 0 6.52 6.58 0.69 o 6 0 0 36.67 34.81 1.36 o 7 0 0 31.28 45.56 1.74 o 8 0 0 338.63 366.98 4.60 o 9 0 0 0.28 -1.40 1.23 o 2 1 0 1875.84 1592.27 10.69 o 3 1 0 105.47 131.20 1.24 o 4 1 0 14.35 17.67 0.92 o 5 1 0 2.90 6.29 0.53 o 6 1 0 65.98 43.96 1.03 o 7 1 0 161.54 122.75 1.88 o 8 1 0 0.02 4.06 0.88 o 9 1 0 3.74 -0.83 0.90 o 1 2 0 2829.94 2291.92 92.65 o 2 2 0 5170.32 4925.90 72.20 o 3 2 0 0.03 1.25 0.36 o 4 2 0 883.24 888.40 6.67 o 5 2 0 76.62 126.65 1.48 o 6 2 0 84.37 109.40 1.50 o 7 2 0 4.35 5.28 0.87 o 8 2 0 0.14 -1.14 0.85 o 9 2 0 2.19 0.65 0.94 o 3 3 0 328.29 362.08 2.61 o 4 3 0 577.87 523.44 3.92 o 5 3 0 64.84 27.27 0.84 o 6 3 0 163.30 171.28 1.90 o 7 3 0 173.47 186.16 2.14 o 8 3 0 4.14 1.19 0.85 o 9 3 0 0.28 -1.46 0.98 o 2 4 0 1307.29 1334.61 7.72 o 3 4 0 3802.93 3810.81 22.80 o 4 4 0 158.34 231.74 1.84 o 5 4 0 16.46 26.25 0.73 o 6 4 0 27.96 18.11 0.80 o 7 4 0 271.42 236.12 2.59 o 8 4 0 94.70 75.00 1.64 o 9 4 0 6.95 11.93 0.96 o 2 5 0 838.05 804.81 4.65 o 3 5 0 8443.74 8246.11 69.46 o 4 5 0 128.29 145.66 1.30 o 5 5 0 19.02 24.83 0.84 o 6 5 0 0.33 0.08 1.01 o 7 5 0 36.64 41.30 1.86 o 8 5 0 43.58 51.92 1.46 o 9 5 0 22.35 24.55 1.12 o 0 6 0 5670.44 5225.89 100.33 o 1 6 0 3388.72 3030.96 19.05 o 2 6 0 4051.55 3976.60 22.67 o 3 6 0 2785.13 2805.09 16.11 o 4 6 0 834.84 713.40 4.49 o 5 6 0 184.94 179.06 1.63 o 6 6 0 167.07 146.25 3.14 o 7 6 0 278.89 294.11 2.76 o 8 6 0 20.70 29.08 1.22 o 9 6 0 36.25 43.64 1.46 o 1 7 0 3519.14 3351.10 20.06 o 2 7 0 3490.01 3407.53 19.05 o 3 7 0 26.67 60.70 1.31 o 4 7 0 2084.89 2055.21 12.90 o 5 7 0 51.34 30.57 0.94 o 6 7 0 350.30 257.69 3.99 o 7 7 0 12.47 10.27 0.86 o 8 7 0 0.11 -1.59 1.06 o 9 7 0 0.32 1.64 0.96 o 0 8 0 104.55 113.23 1.31 o 1 8 0 98.92 91.09 1.44 o 2 8 0 775.57 818.08 4.60 o 3 8 0 2005.21 2018.61 11.72 o 4 8 0 560.17 552.04 3.83 o 5 8 0 84.44 63.54 1.67 o 6 8 0 202.96 206.00 3.51 o 7 8 0 0.89 1.71 0.70 o 8 8 0 0.05 -1.42 0.94 o 9 8 0 17.02 13.60 1.21 o 1 9 0 978.65 1126.16 6.62 o 2 9 0 156.17 185.44 2.39 o 3 9 0 760.71 720.33 4.33 o 4 9 0 193.05 172.09 1.49 o 5 9 0 51.34 44.36 1.26 o 6 9 0 535.15 551.74 4.32 o 7 9 0 82.75 87.41 1.62 o 8 9 0 29.01 27.76 1.28 o 9 9 0 2.47 1.67 1.26 o 0 10 0 307.97 252.60 2.35 o 1 10 0 143.52 188.33 1.50 o 2 10 0 7034.23 6736.92 39.27 o 3 10 0 530.78 656.77 4.01 o 4 10 0 174.96 164.45 1.43 o 5 10 0 13.88 18.49 0.83 o 6 10 0 116.93 122.58 2.72 o 7 10 0 42.63 34.66 1.48 o 8 10 0 67.47 73.09 2.45 o 9 10 0 18.22 18.78 1.24 o 1 11 0 75.53 78.76 0.83 o 2 11 0 8.82 36.16 1.54 o 3 11 0 203.18 236.52 1.75 o 4 11 0 53.57 29.12 0.79 o 5 11 0 37.93 26.63 0.96 o 6 11 0 147.79 117.75 1.68 o 7 11 0 2.90 7.35 0.92 o 8 11 0 6.19 8.92 1.04 o 9 11 0 0.06 0.61 1.35 o 0 12 0 1052.29 964.65 7.53 o 1 12 0 225.12 265.80 1.78 o 2 12 0 58.45 30.29 0.66 o 3 12 0 89.12 100.83 1.07 o 4 12 0 38.59 20.39 0.66 o 5 12 0 0.24 0.19 0.75 o 6 12 0 74.10 88.87 1.62 o 7 12 0 268.33 273.15 3.31 o 8 12 0 45.09 41.45 1.43 o 1 13 0 158.20 149.64 1.27 o 2 13 0 105.31 89.54 0.94 o 3 13 0 423.67 401.45 2.64 o 4 13 0 3.07 4.85 0.62 o 5 13 0 89.08 67.73 2.14 o 6 13 0 86.79 68.17 1.53 o 7 13 0 85.76 103.47 2.30 o 8 13 0 8.28 12.30 1.13 o 0 14 0 260.93 290.47 2.83 o 1 14 0 752.10 684.05 4.05 o 2 14 0 210.00 175.36 1.40 o 3 14 0 16.93 22.21 0.68 o 4 14 0 113.89 92.08 1.48 o 5 14 0 26.88 16.26 0.95 o 6 14 0 129.38 116.55 1.74 o 7 14 0 6.20 8.48 1.02 o 8 14 0 0.98 -1.19 1.29 o 1 15 0 626.38 666.43 3.92 o 2 15 0 26.65 39.67 0.84 o 3 15 0 94.98 63.75 0.99 o 4 15 0 30.29 13.04 0.73 o 5 15 0 149.10 153.92 2.06 o 6 15 0 170.84 214.09 2.50 o 7 15 0 15.03 26.36 1.19 o 8 15 0 0.72 1.04 1.06 o 0 16 0 1286.32 1316.47 10.30 o 1 16 0 429.84 413.80 2.60 o 2 16 0 48.19 47.51 0.88 o 3 16 0 7.83 12.14 0.64 o 4 16 0 25.49 24.25 0.82 o 5 16 0 86.40 93.23 1.54 o 6 16 0 54.70 60.26 1.60 o 7 16 0 105.00 80.02 2.50 o 8 16 0 8.08 5.77 1.17 o 1 17 0 49.12 48.06 1.36 o 2 17 0 68.72 47.88 0.95 o 3 17 0 20.35 9.47 0.62 o 4 17 0 80.66 72.00 1.20 o 5 17 0 32.08 22.05 0.90 o 6 17 0 19.31 23.83 1.12 o 7 17 0 8.65 9.00 1.03 o 0 18 0 552.04 479.93 4.30 o 1 18 0 16.20 11.42 0.66 o 2 18 0 120.76 124.66 1.32 o 3 18 0 10.66 6.38 0.63 o 4 18 0 21.78 20.24 0.86 o 5 18 0 7.21 3.89 0.78 o 6 18 0 76.67 69.37 1.41 o 7 18 0 7.14 9.29 1.30 o 1 19 0 126.75 96.69 1.27 o 2 19 0 92.34 77.76 1.15 o 3 19 0 40.56 34.71 1.01 o 4 19 0 70.60 72.67 1.27 o 5 19 0 78.71 89.29 1.56 o 6 19 0 74.77 95.39 1.75 o 7 19 0 10.88 22.94 1.42 o 0 20 0 77.48 83.68 2.11 o 1 20 0 16.70 15.91 0.70 o 2 20 0 2.21 0.88 0.63 o 3 20 0 33.21 26.05 0.91 o 4 20 0 1.69 -0.93 0.69 o 5 20 0 2.94 1.28 0.89 o 6 20 0 3.04 4.97 0.97 o 1 21 0 21.24 29.35 0.89 o 2 21 0 119.25 102.07 1.35 o 3 21 0 32.68 32.08 1.04 o 4 21 0 1.15 -0.62 0.70 o 5 21 0 1.12 2.27 0.86 o 6 21 0 0.37 2.18 1.03 o 0 22 0 35.04 36.29 1.39 o 1 22 0 243.25 244.49 2.04 o 2 22 0 5.17 4.56 0.73 o 3 22 0 0.04 -1.11 0.74 o 4 22 0 3.59 2.22 0.76 o 5 22 0 14.37 11.41 1.06 o 6 22 0 9.17 10.45 1.35 o 1 23 0 0.90 3.73 0.72 o 2 23 0 5.27 1.75 0.74 o 3 23 0 0.01 -1.17 0.78 o 4 23 0 6.99 7.68 0.84 o 5 23 0 6.44 8.81 1.13 o 0 24 0 4.33 4.94 1.17 o 1 24 0 30.86 22.62 0.88 o 2 24 0 7.49 10.01 0.83 o 3 24 0 2.06 0.77 0.79 o 4 24 0 1.24 2.75 0.85 o 5 24 0 22.08 23.52 1.24 o 1 25 0 0.04 -1.14 0.76 o 2 25 0 11.56 9.78 0.84 o 3 25 0 3.85 0.87 0.88 o 4 25 0 43.69 50.03 1.43 o 0 26 0 3.21 1.63 1.14 o 1 26 0 17.18 11.43 0.93 o 2 26 0 2.32 0.37 0.85 o 3 26 0 0.56 0.07 0.93 o 1 27 0 1.92 -0.34 0.96 o 2 27 0 10.83 17.03 0.98 o 0 28 0 13.82 10.92 1.56 o -10 1 1 0.26 0.23 1.11 o -9 1 1 5.01 2.38 1.06 o -8 1 1 0.23 1.25 0.81 o -7 1 1 480.79 476.72 4.05 o -6 1 1 1.89 0.73 0.58 o -5 1 1 231.68 209.22 2.25 o -4 1 1 0.54 15.28 0.72 o -3 1 1 1753.13 1655.64 15.87 o -1 1 1 80.81 67.96 1.38 o 1 1 1 343.79 295.32 4.90 o 2 1 1 485.17 440.89 2.50 o 3 1 1 320.22 294.78 1.83 o 4 1 1 126.63 139.35 1.19 o 5 1 1 77.07 63.07 1.03 o 6 1 1 118.26 115.70 1.49 o 7 1 1 0.38 1.38 0.87 o 8 1 1 12.29 12.07 1.03 o 9 1 1 10.74 8.28 1.04 o -10 2 1 19.39 17.98 1.30 o -9 2 1 0.13 -0.39 1.02 o -8 2 1 146.00 130.65 2.04 o -7 2 1 73.51 73.51 1.78 o -6 2 1 20.81 33.88 1.08 o -5 2 1 576.84 608.03 5.46 o -4 2 1 367.96 396.53 3.67 o -3 2 1 2.69 4.11 0.54 o 1 2 1 2149.68 2130.30 15.37 o 2 2 1 2338.16 2235.45 12.93 o 3 2 1 38.21 30.19 0.72 o 4 2 1 117.04 127.01 1.15 o 5 2 1 134.96 150.69 1.39 o 6 2 1 446.51 470.81 3.97 o 7 2 1 303.09 304.42 2.77 o 8 2 1 64.99 76.55 1.69 o 9 2 1 21.84 26.79 1.19 o -9 3 1 0.06 0.78 1.04 o -8 3 1 4.20 3.11 0.98 o -7 3 1 59.05 60.82 1.64 o -6 3 1 180.69 145.56 1.97 o -5 3 1 227.52 254.08 2.53 o -4 3 1 318.10 353.72 3.34 o -3 3 1 790.30 853.64 6.35 o -2 3 1 171.85 127.41 1.36 o -1 3 1 1.97 1.76 0.19 o 0 3 1 84.58 100.15 0.88 o 1 3 1 343.14 468.37 5.11 o 2 3 1 6.38 16.57 0.49 o 3 3 1 1789.86 1823.19 10.77 o 4 3 1 133.36 107.79 1.58 o 5 3 1 26.87 33.37 0.78 o 6 3 1 182.06 183.54 1.95 o 7 3 1 0.59 3.83 0.85 o 8 3 1 32.62 33.61 1.29 o 9 3 1 0.03 1.75 1.07 o -9 4 1 9.19 6.63 1.06 o -8 4 1 42.17 45.96 1.58 o -7 4 1 107.23 116.44 2.48 o -6 4 1 171.40 176.63 2.29 o -5 4 1 686.38 807.54 6.78 o -4 4 1 1639.88 1548.51 10.63 o -3 4 1 1416.40 1530.16 10.42 o -2 4 1 430.14 568.92 3.40 o 0 4 1 1528.94 1521.14 8.53 o 2 4 1 1338.26 1425.94 8.25 o 3 4 1 184.41 145.05 1.10 o 4 4 1 939.62 1001.37 6.60 o 5 4 1 101.34 79.42 1.05 o 6 4 1 22.40 25.43 1.07 o 7 4 1 27.71 35.58 1.31 o 8 4 1 4.29 4.90 0.94 o 9 4 1 76.41 80.52 2.09 o -9 5 1 3.68 2.29 1.08 o -8 5 1 7.30 3.58 1.07 o -7 5 1 125.54 123.78 2.75 o -6 5 1 758.78 746.54 5.82 o -5 5 1 694.59 708.37 5.16 o -4 5 1 268.50 217.16 1.83 o -3 5 1 903.95 925.81 6.27 o -2 5 1 4861.50 4766.29 29.18 o -1 5 1 2388.36 1973.21 11.32 o 0 5 1 503.80 490.40 2.75 o 1 5 1 7193.04 6576.21 87.55 o 2 5 1 1015.52 951.97 5.46 o 3 5 1 2.63 0.12 0.44 o 4 5 1 33.29 40.98 1.16 o 5 5 1 13.42 16.26 0.62 o 6 5 1 240.47 209.90 1.93 o 7 5 1 18.82 19.96 1.00 o 8 5 1 41.00 42.48 1.40 o 9 5 1 8.62 14.98 1.04 o -9 6 1 0.00 1.80 1.13 o -8 6 1 0.23 0.72 1.01 o -7 6 1 430.33 410.94 3.82 o -6 6 1 7.01 15.19 1.35 o -5 6 1 164.15 165.46 2.33 o -4 6 1 27.27 20.08 0.68 o -3 6 1 889.24 985.61 6.31 o -2 6 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20.33 7.26 0.43 o -1 10 1 427.65 378.25 2.30 o 0 10 1 278.70 345.75 2.08 o 1 10 1 152.53 135.03 1.51 o 2 10 1 57.57 67.29 0.90 o 3 10 1 255.63 292.80 2.00 o 4 10 1 100.87 101.38 1.09 o 5 10 1 2.56 1.99 0.48 o 6 10 1 0.29 2.92 0.68 o 7 10 1 118.77 123.42 1.72 o 8 10 1 16.74 17.28 1.00 o 9 10 1 11.46 10.80 1.31 o -9 11 1 1.25 1.23 1.10 o -8 11 1 58.25 59.30 1.87 o -7 11 1 100.70 83.51 1.66 o -6 11 1 112.31 83.52 3.01 o -5 11 1 515.62 601.56 6.26 o -4 11 1 1241.90 1146.68 6.78 o -3 11 1 4.14 1.65 0.42 o -2 11 1 118.46 97.32 0.94 o -1 11 1 207.60 214.79 1.45 o 0 11 1 20.45 16.45 0.52 o 1 11 1 701.28 737.84 4.32 o 2 11 1 0.13 6.66 0.80 o 3 11 1 200.56 154.44 1.31 o 4 11 1 191.80 206.94 1.74 o 5 11 1 486.16 468.60 3.28 o 6 11 1 235.91 243.38 2.27 o 7 11 1 48.67 51.64 1.58 o 8 11 1 33.58 48.31 1.42 o 9 11 1 0.04 -1.49 1.20 o -9 12 1 5.53 5.00 1.18 o -8 12 1 0.29 4.49 1.02 o -7 12 1 8.76 9.15 1.10 o -6 12 1 211.40 168.67 2.22 o -5 12 1 168.48 198.61 3.59 o -4 12 1 13.27 35.38 1.17 o -3 12 1 1.52 0.27 0.40 o -2 12 1 1193.23 1309.34 7.32 o -1 12 1 932.45 1011.78 5.59 o 0 12 1 965.23 867.85 4.84 o 1 12 1 283.83 281.97 1.91 o 2 12 1 2975.02 3065.69 16.59 o 3 12 1 18.79 23.28 0.63 o 4 12 1 1.33 3.36 0.57 o 5 12 1 75.91 63.14 1.09 o 6 12 1 338.48 336.90 3.38 o 7 12 1 0.44 0.64 0.92 o 8 12 1 20.06 18.69 1.08 o -8 13 1 6.74 11.30 1.06 o -7 13 1 85.41 104.93 2.21 o -6 13 1 23.05 18.10 1.01 o -5 13 1 34.54 79.76 2.60 o -4 13 1 200.18 226.44 1.89 o -3 13 1 73.54 54.25 0.85 o -2 13 1 112.29 178.38 1.34 o -1 13 1 3.44 6.75 0.61 o 0 13 1 3.51 6.50 0.70 o 1 13 1 226.09 277.72 1.90 o 2 13 1 1.57 8.17 0.69 o 3 13 1 47.19 53.55 0.90 o 4 13 1 630.10 604.74 4.10 o 5 13 1 82.00 69.25 1.51 o 6 13 1 292.34 318.76 2.75 o 7 13 1 55.29 56.15 1.45 o 8 13 1 0.13 0.55 0.98 o -8 14 1 179.74 153.49 2.39 o -7 14 1 33.98 51.19 1.63 o -6 14 1 6.17 10.83 0.98 o -5 14 1 1229.27 1124.77 7.33 o -4 14 1 2.44 3.42 0.60 o -3 14 1 285.39 266.42 1.93 o -2 14 1 67.43 86.85 0.92 o -1 14 1 464.61 466.99 2.84 o 0 14 1 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