#------------------------------------------------------------------------------ #$Date: 2019-02-09 05:46:46 +0200 (Sat, 09 Feb 2019) $ #$Revision: 213578 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/28/2242844.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_2242844 _cell_angle_alpha 90.000 _cell_angle_beta 102.524 _cell_angle_gamma 90.000 _cell_length_a 15.3602 _cell_length_b 18.8793 _cell_length_c 10.9924 _exptl_crystal_F_000 1320.00 _reflns_d_resolution_high 0.7428 _cod_data_source_file hb7780Isup2.hkl _cod_data_source_block I _shelx_title ' jxt1m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 357.74 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_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 63069.50 103828.63 11742.81 o 3 0 0 8767.03 11012.52 884.63 o 4 0 0 40960.71 56888.95 4546.48 o 5 0 0 8452.68 11941.49 959.83 o 6 0 0 10071.52 13840.62 1113.02 o 7 0 0 37770.63 59140.61 4854.59 o 8 0 0 1867.92 2007.92 173.07 o 9 0 0 8853.18 10113.44 819.07 o 10 0 0 6.97 -2.17 24.14 o 11 0 0 10296.01 8493.58 980.12 o 12 0 0 14.09 76.18 60.15 o 13 0 0 1293.52 1317.41 196.65 o 14 0 0 1346.77 1661.30 236.15 o 15 0 0 570.78 701.34 155.83 o 16 0 0 990.64 1103.90 182.28 o 17 0 0 2.64 -69.41 83.12 o 18 0 0 604.99 810.57 167.24 o 19 0 0 18.06 86.59 93.70 o 1 1 0 357.18 370.48 31.01 o 2 1 0 13.71 -5.62 8.60 o 3 1 0 29373.27 39374.77 2229.91 o 4 1 0 17.37 17.82 12.41 o 5 1 0 1292.96 1623.61 97.49 o 6 1 0 239.59 354.91 29.63 o 7 1 0 6.76 3.69 15.79 o 8 1 0 173.15 254.24 27.02 o 9 1 0 172.11 263.46 29.01 o 10 1 0 55.79 131.66 24.77 o 11 1 0 10.62 29.86 28.75 o 12 1 0 0.62 -5.25 42.01 o 13 1 0 92.05 95.24 50.76 o 14 1 0 123.34 127.08 54.90 o 15 1 0 17.66 -26.89 55.12 o 16 1 0 0.93 216.89 69.75 o 17 1 0 30.03 32.28 65.34 o 18 1 0 17.58 -0.11 61.69 o 19 1 0 2.35 -26.70 63.77 o 0 2 0 127975.94 163445.19 13091.49 o 1 2 0 308.01 266.23 24.21 o 2 2 0 42830.53 50357.02 3286.24 o 3 2 0 2633.04 3442.64 230.25 o 4 2 0 16365.25 20092.10 1316.04 o 5 2 0 17131.01 21044.83 1379.43 o 6 2 0 9470.44 12076.04 795.27 o 7 2 0 24099.44 31498.73 2064.47 o 8 2 0 720.02 859.91 72.18 o 9 2 0 13769.72 17145.13 1127.36 o 10 2 0 165.71 240.27 36.33 o 11 2 0 6155.13 7265.81 596.86 o 12 2 0 110.15 290.24 103.61 o 13 2 0 1209.72 1385.11 141.14 o 14 2 0 911.85 1046.19 117.08 o 15 2 0 566.92 490.94 83.18 o 16 2 0 955.31 1114.13 188.64 o 17 2 0 3.82 41.28 64.71 o 18 2 0 456.49 676.82 111.24 o 19 2 0 24.82 60.06 70.34 o 1 3 0 208.73 169.07 15.12 o 2 3 0 6212.71 7060.52 402.33 o 3 3 0 3267.95 3971.75 262.66 o 4 3 0 363.44 535.94 43.69 o 5 3 0 1864.51 2244.13 154.24 o 6 3 0 6117.87 8043.51 532.48 o 7 3 0 1094.76 1235.08 93.18 o 8 3 0 3291.89 3769.88 256.98 o 9 3 0 624.88 887.58 93.76 o 10 3 0 1549.60 2046.83 147.59 o 11 3 0 10.56 38.95 28.94 o 12 3 0 364.69 542.27 60.41 o 13 3 0 311.08 333.51 68.24 o 14 3 0 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3631.65 4156.00 281.89 o 9 5 0 700.38 905.84 78.35 o 10 5 0 2267.38 2797.56 199.43 o 11 5 0 55.87 40.96 30.51 o 12 5 0 1270.74 1425.24 117.96 o 13 5 0 249.18 351.12 74.73 o 14 5 0 184.37 351.94 76.22 o 15 5 0 219.75 317.54 98.90 o 16 5 0 42.09 75.09 67.65 o 17 5 0 117.43 203.49 76.70 o 18 5 0 0.14 22.70 62.08 o 19 5 0 125.86 270.94 197.23 o 0 6 0 8715.28 9811.00 604.99 o 1 6 0 3089.16 3521.25 174.56 o 2 6 0 6866.37 7884.20 450.46 o 3 6 0 12609.16 15569.71 1023.07 o 4 6 0 15634.47 18394.71 1045.54 o 5 6 0 7821.45 8808.40 503.69 o 6 6 0 1901.24 2088.31 145.72 o 7 6 0 6223.52 6670.34 444.64 o 8 6 0 16.78 -16.01 23.91 o 9 6 0 3233.27 3460.47 238.84 o 10 6 0 880.08 1136.07 95.64 o 11 6 0 2241.31 2809.01 286.60 o 12 6 0 967.79 1316.49 110.68 o 13 6 0 499.44 575.26 70.35 o 14 6 0 772.63 1129.02 133.40 o 15 6 0 214.37 185.93 73.54 o 16 6 0 779.09 949.07 135.10 o 17 6 0 5.20 -7.33 72.66 o 18 6 0 325.30 323.53 87.75 o 19 6 0 27.63 102.56 70.23 o 1 7 0 17011.45 19346.99 1046.66 o 2 7 0 625.68 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356.75 495.41 94.50 o 17 8 0 14.92 101.50 103.04 o 18 8 0 125.95 97.66 76.10 o 1 9 0 11125.10 12958.39 567.23 o 2 9 0 227.51 361.92 37.93 o 3 9 0 18470.86 20843.34 1185.84 o 4 9 0 6994.36 7365.80 423.98 o 5 9 0 676.47 704.54 70.91 o 6 9 0 11072.57 12114.42 690.90 o 7 9 0 2516.07 2515.05 151.72 o 8 9 0 5829.92 6622.96 444.35 o 9 9 0 114.22 157.59 37.67 o 10 9 0 2883.16 3163.75 224.13 o 11 9 0 264.51 337.36 53.96 o 12 9 0 1705.86 1961.75 152.23 o 13 9 0 1399.77 1637.13 136.46 o 14 9 0 718.51 871.42 94.11 o 15 9 0 494.64 589.31 125.35 o 16 9 0 90.42 149.91 81.47 o 17 9 0 555.24 638.25 158.73 o 18 9 0 4.24 234.63 145.67 o 0 10 0 3264.78 4171.91 232.11 o 1 10 0 819.04 961.77 50.46 o 2 10 0 14.10 21.90 16.21 o 3 10 0 1541.98 1820.53 129.07 o 4 10 0 23.82 23.43 20.99 o 5 10 0 2509.30 2576.53 155.37 o 6 10 0 214.27 222.84 28.39 o 7 10 0 32.24 32.17 21.75 o 8 10 0 99.39 161.62 36.91 o 9 10 0 146.64 170.93 40.58 o 10 10 0 419.12 637.96 72.93 o 11 10 0 48.30 91.20 44.76 o 12 10 0 272.13 450.25 65.95 o 13 10 0 151.38 324.36 59.44 o 14 10 0 168.41 384.59 68.97 o 15 10 0 8.82 64.89 105.27 o 16 10 0 59.43 68.90 75.79 o 17 10 0 4.24 55.63 71.01 o 18 10 0 31.92 171.10 221.94 o 1 11 0 2536.30 2497.59 115.20 o 2 11 0 1560.56 1710.46 92.02 o 3 11 0 4981.61 5367.36 297.39 o 4 11 0 5212.94 5210.09 427.73 o 5 11 0 2900.86 2792.39 168.04 o 6 11 0 5805.61 5557.25 323.78 o 7 11 0 908.51 913.56 79.76 o 8 11 0 5861.37 6400.74 431.81 o 9 11 0 138.48 203.24 44.04 o 10 11 0 1733.13 2088.82 157.48 o 11 11 0 470.39 647.19 74.81 o 12 11 0 2056.88 2305.80 178.07 o 13 11 0 986.74 1246.99 117.06 o 14 11 0 415.97 743.77 250.20 o 15 11 0 678.20 764.38 132.53 o 16 11 0 50.16 137.91 162.69 o 17 11 0 480.49 667.71 222.27 o 18 11 0 4.29 638.05 188.39 o 0 12 0 1168.04 1249.92 88.99 o 1 12 0 185.16 287.07 28.90 o 2 12 0 1002.49 1138.18 67.48 o 3 12 0 426.63 618.74 44.99 o 4 12 0 210.53 280.16 32.82 o 5 12 0 3.04 -13.78 26.46 o 6 12 0 0.14 -22.70 22.70 o 7 12 0 96.78 70.84 42.21 o 8 12 0 0.49 69.14 34.45 o 9 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235.91 60.49 o 14 18 0 166.89 248.00 65.70 o 1 19 0 202.70 257.16 45.19 o 2 19 0 74.34 114.21 40.52 o 3 19 0 553.45 495.17 49.37 o 4 19 0 93.85 84.61 37.13 o 5 19 0 210.88 122.66 52.36 o 6 19 0 162.15 106.88 41.73 o 7 19 0 9.20 40.98 42.50 o 8 19 0 345.83 391.31 59.34 o 9 19 0 0.77 26.61 40.93 o 10 19 0 242.31 248.17 49.32 o 11 19 0 36.64 96.30 47.25 o 12 19 0 170.00 179.31 51.42 o 13 19 0 23.66 128.06 56.53 o 0 20 0 547.66 562.17 87.04 o 1 20 0 119.57 113.07 43.11 o 2 20 0 439.16 541.64 91.24 o 3 20 0 571.19 572.41 82.93 o 4 20 0 593.52 647.25 64.60 o 5 20 0 371.55 306.40 50.42 o 6 20 0 216.83 226.57 48.46 o 7 20 0 436.87 352.57 54.39 o 8 20 0 0.38 33.74 48.83 o 9 20 0 465.81 454.37 81.22 o 10 20 0 177.39 172.04 47.36 o 11 20 0 284.41 338.86 55.97 o 12 20 0 159.78 181.30 52.73 o 1 21 0 46.18 104.93 44.78 o 2 21 0 18.84 -0.12 61.01 o 3 21 0 81.81 67.11 45.74 o 4 21 0 4.92 11.23 64.84 o 5 21 0 3.96 -45.16 45.16 o 6 21 0 16.14 40.13 41.62 o 7 21 0 0.77 6.72 41.92 o 8 21 0 109.19 41.50 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