#------------------------------------------------------------------------------ #$Date: 2019-02-09 05:48:08 +0200 (Sat, 09 Feb 2019) $ #$Revision: 213582 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/28/2242848.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_2242848 _cell_angle_alpha 90.000 _cell_angle_beta 107.030 _cell_angle_gamma 90.000 _cell_length_a 8.9060 _cell_length_b 29.4120 _cell_length_c 19.5050 _exptl_crystal_F_000 2328.00 _reflns_d_resolution_high 0.9054 _cod_data_source_file pk2613Isup2.hkl _cod_data_source_block I _shelx_title ' MACDEL final relabeling' _shelx_refln_list_code 4 _shelx_f_calc_maximum 391.96 _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 1 0 0 15409.85 15725.01 787.24 o 2 0 0 36675.61 35866.62 1795.62 o 3 0 0 5730.38 5641.44 285.78 o 4 0 0 278.25 244.07 26.08 o 5 0 0 5219.07 5243.59 270.50 o 6 0 0 2395.98 2657.58 146.92 o 7 0 0 2352.65 2132.57 127.01 o 8 0 0 1265.12 1325.98 90.00 o 9 0 0 597.18 670.88 59.72 o 1 1 0 78978.66 75909.15 3796.48 o 2 1 0 16789.29 18193.26 912.00 o 3 1 0 4758.03 4836.54 245.61 o 4 1 0 5692.92 5226.13 266.92 o 5 1 0 104.07 71.99 28.88 o 6 1 0 624.56 670.39 55.16 o 7 1 0 6071.98 6432.96 337.51 o 8 1 0 154.04 86.92 48.51 o 9 1 0 17.52 74.37 37.85 o 0 2 0 12817.74 12881.12 644.94 o 1 2 0 44457.30 41975.18 2100.04 o 2 2 0 55456.32 54593.94 2731.74 o 3 2 0 309.34 358.54 25.58 o 4 2 0 9.73 0.00 26.99 o 5 2 0 255.53 243.58 33.37 o 6 2 0 6891.37 6905.89 357.13 o 7 2 0 399.79 356.50 52.78 o 8 2 0 2.42 0.42 45.21 o 9 2 0 256.56 337.79 47.03 o 1 3 0 1121.67 1520.92 77.95 o 2 3 0 15229.42 15276.05 766.21 o 3 3 0 2721.18 2604.58 134.72 o 4 3 0 38.08 99.25 20.96 o 5 3 0 4545.26 4297.94 223.60 o 6 3 0 646.44 657.42 55.30 o 7 3 0 31.53 41.50 42.76 o 8 3 0 406.63 446.43 54.53 o 9 3 0 32.83 0.00 35.47 o 0 4 0 28987.81 29332.31 1468.28 o 1 4 0 11076.67 10032.68 503.77 o 2 4 0 28949.03 27390.83 1372.32 o 3 4 0 2516.33 2720.80 140.82 o 4 4 0 1080.67 1163.01 66.45 o 5 4 0 43.29 73.60 28.53 o 6 4 0 4835.23 4830.59 254.65 o 7 4 0 43.06 112.85 42.34 o 8 4 0 0.80 53.69 43.25 o 9 4 0 47.06 14.93 39.60 o 1 5 0 28315.25 26851.94 1344.98 o 2 5 0 20343.88 20964.32 1051.56 o 3 5 0 530.67 471.53 31.47 o 4 5 0 2279.47 1964.97 105.84 o 5 5 0 607.12 554.73 45.49 o 6 5 0 43.11 53.83 37.36 o 7 5 0 1107.80 1173.81 82.01 o 8 5 0 2.40 0.00 37.99 o 9 5 0 88.33 66.87 40.23 o 0 6 0 1135.47 954.97 51.73 o 1 6 0 6236.51 6149.63 310.59 o 2 6 0 14740.93 14191.82 713.43 o 3 6 0 1821.62 1824.08 97.36 o 4 6 0 129.32 76.26 23.20 o 5 6 0 602.17 599.17 47.31 o 6 6 0 151.10 182.46 39.74 o 7 6 0 3.00 0.42 43.74 o 8 6 0 41.84 40.37 44.72 o 9 6 0 1.28 9.46 37.22 o 1 7 0 693.32 529.43 32.38 o 2 7 0 1714.08 1673.23 89.23 o 3 7 0 1695.69 1699.52 91.54 o 4 7 0 3613.57 3593.69 187.78 o 5 7 0 3052.03 3060.41 164.51 o 6 7 0 1084.52 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784.22 55.37 o 5 11 0 56.17 0.00 34.42 o 6 11 0 453.75 473.49 55.23 o 7 11 0 194.99 251.57 49.07 o 8 11 0 12.17 0.00 37.36 o 0 12 0 1053.47 1091.59 63.86 o 1 12 0 106.85 171.38 23.97 o 2 12 0 2.84 50.12 23.20 o 3 12 0 1064.54 994.44 62.45 o 4 12 0 13.28 0.00 30.28 o 5 12 0 164.34 207.13 41.22 o 6 12 0 8.75 6.94 44.44 o 7 12 0 0.73 26.92 45.42 o 8 12 0 6.62 77.10 42.97 o 1 13 0 8237.89 8707.88 442.30 o 2 13 0 22.74 40.73 24.04 o 3 13 0 108.03 98.69 29.30 o 4 13 0 2142.21 1996.86 114.39 o 5 13 0 1094.61 1260.80 83.48 o 6 13 0 8.84 0.00 37.64 o 7 13 0 124.54 94.21 52.22 o 8 13 0 3.01 0.00 36.17 o 0 14 0 1295.67 1188.32 69.46 o 1 14 0 29.91 32.24 26.71 o 2 14 0 3119.41 2935.22 156.17 o 3 14 0 406.10 389.03 40.02 o 4 14 0 135.21 160.73 36.80 o 5 14 0 194.73 172.43 44.51 o 6 14 0 4.06 20.47 52.64 o 7 14 0 131.19 31.96 50.47 o 8 14 0 11.11 12.34 41.85 o 1 15 0 4596.10 4687.87 243.37 o 2 15 0 1507.43 1476.62 85.38 o 3 15 0 1403.48 1376.87 83.97 o 4 15 0 7281.95 7175.40 371.85 o 5 15 0 4282.97 4002.21 217.85 o 6 15 0 2834.05 3010.50 174.40 o 7 15 0 43.56 0.00 39.46 o 8 15 0 177.82 131.64 44.09 o 0 16 0 15499.63 15453.04 781.21 o 1 16 0 10778.73 11504.67 583.96 o 2 16 0 7966.42 7576.27 388.82 o 3 16 0 3113.15 3151.74 171.17 o 4 16 0 1662.39 1797.65 108.37 o 5 16 0 545.85 565.46 59.72 o 6 16 0 1111.55 1086.96 86.99 o 7 16 0 90.57 174.54 48.58 o 8 16 0 187.87 307.37 44.09 o 1 17 0 8645.62 8963.45 458.28 o 2 17 0 1384.28 1279.44 79.28 o 3 17 0 32.36 43.60 36.24 o 4 17 0 131.11 197.04 45.00 o 5 17 0 34.17 0.00 37.71 o 6 17 0 1.84 8.41 52.43 o 7 17 0 196.32 165.28 47.80 o 8 17 0 107.07 85.17 37.99 o 0 18 0 26160.21 27368.40 1376.94 o 1 18 0 3275.40 3442.64 184.28 o 2 18 0 370.77 302.60 41.50 o 3 18 0 3791.76 3618.44 196.90 o 4 18 0 0.29 0.00 38.34 o 5 18 0 644.45 579.89 68.13 o 6 18 0 32.09 57.48 52.64 o 7 18 0 32.48 0.00 38.62 o 1 19 0 2231.00 2146.72 122.18 o 2 19 0 1.78 15.63 35.40 o 3 19 0 2128.94 2183.52 127.99 o 4 19 0 6567.29 6552.47 344.10 o 5 19 0 1711.88 1650.66 111.80 o 6 19 0 125.68 49.00 54.53 o 7 19 0 609.07 645.15 62.03 o 0 20 0 2745.39 2562.25 144.89 o 1 20 0 662.08 590.90 53.27 o 2 20 0 679.31 695.27 59.16 o 3 20 0 1823.69 1793.10 110.96 o 4 20 0 51.79 79.21 46.82 o 5 20 0 12.83 0.00 45.14 o 6 20 0 89.18 112.29 52.22 o 7 20 0 25.44 66.73 40.44 o 1 21 0 187.07 205.17 41.22 o 2 21 0 135.67 89.02 41.36 o 3 21 0 45.63 52.36 43.53 o 4 21 0 0.34 0.00 43.95 o 5 21 0 2655.00 2730.55 161.57 o 6 21 0 70.84 43.81 47.38 o 7 21 0 53.48 37.01 39.81 o 0 22 0 2773.02 2535.19 144.68 o 1 22 0 32.93 84.74 38.34 o 2 22 0 21.18 0.00 37.92 o 3 22 0 144.96 166.97 46.82 o 4 22 0 425.48 429.26 60.00 o 5 22 0 0.10 0.00 44.79 o 6 22 0 208.07 259.00 50.33 o 1 23 0 1162.31 1272.85 85.10 o 2 23 0 0.09 39.39 40.94 o 3 23 0 139.26 77.24 52.29 o 4 23 0 4099.64 4478.29 246.38 o 5 23 0 101.11 8.34 52.08 o 6 23 0 319.31 284.94 48.44 o 0 24 0 3430.83 3383.20 187.15 o 1 24 0 39.25 102.48 42.13 o 2 24 0 104.19 72.06 51.03 o 3 24 0 1281.59 1392.50 97.71 o 4 24 0 9.48 0.00 45.00 o 5 24 0 560.31 687.56 69.18 o 6 24 0 5.27 0.00 37.36 o 1 25 0 162.53 193.32 50.61 o 2 25 0 27.60 18.79 49.98 o 3 25 0 156.87 108.79 53.27 o 4 25 0 131.44 83.06 53.41 o 5 25 0 825.15 811.14 72.69 o 6 25 0 87.48 61.26 35.89 o 0 26 0 17.87 33.08 44.58 o 1 26 0 556.24 595.39 62.59 o 2 26 0 2.04 43.74 49.21 o 3 26 0 45.88 20.33 49.98 o 4 26 0 198.67 124.14 50.75 o 5 26 0 124.48 123.30 45.35 o 1 27 0 228.91 64.56 52.50 o 2 27 0 528.50 558.24 61.96 o 3 27 0 5.10 0.00 43.32 o 4 27 0 3.17 0.00 40.16 o 5 27 0 25.21 8.27 38.97 o 0 28 0 392.46 413.00 53.55 o 1 28 0 11.18 63.09 47.31 o 2 28 0 7.62 20.96 46.40 o 3 28 0 1114.93 1115.70 82.50 o 4 28 0 0.70 0.00 39.81 o 1 29 0 844.45 881.93 74.09 o 2 29 0 212.93 291.38 51.24 o 3 29 0 11.84 6.80 42.34 o 4 29 0 593.05 514.85 53.62 o 0 30 0 20.68 43.25 44.51 o 1 30 0 128.06 136.19 46.26 o 2 30 0 376.49 381.60 50.54 o 3 30 0 353.40 345.92 46.68 o 1 31 0 29.05 15.49 39.67 o 2 31 0 786.06 742.37 63.16 o 0 32 0 122.40 81.94 39.18 o 1 32 0 90.24 66.38 37.64 o -9 1 1 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