#------------------------------------------------------------------------------ #$Date: 2020-01-01 10:21:43 +0200 (Wed, 01 Jan 2020) $ #$Revision: 246424 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/55/68/1556896.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_1556896 _cell_angle_alpha 90.000 _cell_angle_beta 112.444 _cell_angle_gamma 90.000 _cell_length_a 25.1072 _cell_length_b 8.8634 _cell_length_c 21.3401 _exptl_crystal_F_000 1824.00 _reflns_d_resolution_high 0.8397 _cod_data_source_file rz4035Isup2.hkl _cod_data_source_block I _shelx_title ' AX1770 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 322.12 _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 8209.11 7991.59 248.32 o 2 0 0 56362.58 56983.77 1192.64 o 3 0 0 3090.44 2878.71 90.75 o 4 0 0 23183.66 22308.56 497.05 o 5 0 0 21133.93 20001.63 418.96 o 6 0 0 205.57 193.87 37.18 o 7 0 0 1030.65 954.32 63.71 o 8 0 0 7253.66 6863.68 192.35 o 9 0 0 4692.06 4943.91 155.83 o 10 0 0 159.74 225.44 63.19 o 11 0 0 6454.73 6842.39 219.68 o 12 0 0 831.25 791.94 65.14 o 13 0 0 7430.79 7737.14 227.95 o 14 0 0 500.38 303.45 66.35 o 15 0 0 1258.49 1140.68 93.20 o 16 0 0 920.72 873.30 228.77 o 17 0 0 15.91 -26.74 80.65 o 18 0 0 4.32 65.83 66.93 o 19 0 0 4682.65 4813.55 306.13 o 20 0 0 661.03 709.19 51.11 o 21 0 0 386.16 339.98 34.65 o 22 0 0 122.00 133.51 37.82 o 23 0 0 416.96 391.35 40.80 o 24 0 0 45.33 56.93 34.01 o 25 0 0 122.31 82.29 49.38 o 26 0 0 807.80 568.36 63.64 o 27 0 0 1.77 18.65 34.01 o 1 1 0 24752.87 24294.54 478.66 o 2 1 0 450.30 405.32 27.01 o 3 1 0 8310.16 7622.59 145.59 o 4 1 0 10978.36 10296.38 184.26 o 5 1 0 192.27 237.86 29.91 o 6 1 0 800.71 783.43 46.18 o 7 1 0 7.66 -22.97 22.97 o 8 1 0 1388.29 1221.92 48.09 o 9 1 0 407.89 367.33 33.10 o 10 1 0 3796.80 3833.45 116.30 o 11 1 0 5806.84 6364.22 188.67 o 12 1 0 418.20 429.13 64.77 o 13 1 0 5381.38 5795.10 182.58 o 14 1 0 1.02 -8.09 34.21 o 15 1 0 80.26 62.98 40.38 o 16 1 0 61.89 59.37 37.70 o 17 1 0 129.41 62.45 48.14 o 18 1 0 2928.35 3072.07 301.77 o 19 1 0 2174.42 2201.47 98.19 o 20 1 0 63.65 75.41 28.80 o 21 1 0 796.28 796.36 42.99 o 22 1 0 52.73 74.14 19.18 o 23 1 0 461.95 413.49 25.15 o 24 1 0 4.08 16.73 15.90 o 25 1 0 65.06 64.09 23.33 o 26 1 0 42.69 31.59 14.33 o 27 1 0 258.68 215.23 15.95 o 0 2 0 121.50 -16.46 117.40 o 1 2 0 35580.69 35250.04 941.32 o 2 2 0 971.21 907.37 54.59 o 3 2 0 3641.65 3236.38 86.44 o 4 2 0 28.31 2.06 22.40 o 5 2 0 346.74 295.12 32.00 o 6 2 0 2458.17 2240.91 77.34 o 7 2 0 131.94 246.72 35.29 o 8 2 0 588.25 711.09 50.11 o 9 2 0 12492.85 13501.85 345.57 o 10 2 0 5121.97 5352.79 173.88 o 11 2 0 5705.50 6213.61 173.47 o 12 2 0 4635.05 4994.69 149.26 o 13 2 0 1485.70 1551.78 92.96 o 14 2 0 3758.37 4078.08 163.13 o 15 2 0 712.58 751.18 42.91 o 16 2 0 531.88 513.65 60.46 o 17 2 0 2040.27 2062.59 141.37 o 18 2 0 23.07 -9.81 43.99 o 19 2 0 4294.39 4222.37 91.75 o 20 2 0 2185.76 2199.44 59.07 o 21 2 0 1109.41 1144.11 40.51 o 22 2 0 312.03 374.83 23.55 o 23 2 0 290.57 267.50 21.50 o 24 2 0 74.88 104.59 25.87 o 25 2 0 0.19 -14.22 15.25 o 26 2 0 21.84 12.38 13.82 o 27 2 0 6.71 18.30 11.10 o 1 3 0 6915.95 6297.66 205.00 o 2 3 0 3212.05 2734.14 113.68 o 3 3 0 6203.61 5799.49 174.33 o 4 3 0 8020.17 7276.16 216.21 o 5 3 0 331.47 246.44 39.03 o 6 3 0 32.47 32.85 34.24 o 7 3 0 1.86 8.25 29.26 o 8 3 0 4542.07 4636.60 138.24 o 9 3 0 4059.56 4293.66 198.12 o 10 3 0 716.72 631.95 57.50 o 11 3 0 182.90 236.76 38.00 o 12 3 0 2441.12 2395.40 96.25 o 13 3 0 72.84 56.45 35.95 o 14 3 0 1069.86 1030.94 53.47 o 15 3 0 5.75 2.58 24.86 o 16 3 0 1735.82 1826.46 106.64 o 17 3 0 446.55 502.00 55.90 o 18 3 0 841.44 976.38 31.21 o 19 3 0 609.61 698.59 26.35 o 20 3 0 94.81 81.85 18.74 o 21 3 0 117.34 94.39 18.72 o 22 3 0 595.23 587.46 27.63 o 23 3 0 43.62 66.02 17.37 o 24 3 0 3.98 -18.20 18.20 o 25 3 0 282.78 293.38 17.67 o 26 3 0 50.48 45.39 11.77 o 0 4 0 66.06 60.41 56.68 o 1 4 0 76.53 85.64 40.76 o 2 4 0 11388.08 11117.90 280.08 o 3 4 0 1650.89 1628.39 76.67 o 4 4 0 1354.06 1355.05 65.39 o 5 4 0 566.81 472.67 43.99 o 6 4 0 393.44 329.31 39.82 o 7 4 0 15.56 -30.26 30.26 o 8 4 0 514.98 578.08 49.56 o 9 4 0 824.52 991.95 53.82 o 10 4 0 5232.58 5710.82 166.58 o 11 4 0 449.01 470.82 47.18 o 12 4 0 270.99 284.33 44.75 o 13 4 0 188.50 147.71 24.18 o 14 4 0 53.70 59.67 26.43 o 15 4 0 121.60 72.87 24.52 o 16 4 0 5.18 -21.35 21.35 o 17 4 0 1864.53 1901.73 46.60 o 18 4 0 848.24 811.33 35.22 o 19 4 0 480.77 482.11 27.73 o 20 4 0 1013.91 939.67 31.93 o 21 4 0 286.69 328.79 26.64 o 22 4 0 2.18 -16.29 17.90 o 23 4 0 402.92 431.52 23.31 o 24 4 0 21.49 11.36 15.16 o 25 4 0 90.30 97.12 12.63 o 1 5 0 1810.97 1791.28 105.61 o 2 5 0 2193.38 2883.92 136.36 o 3 5 0 143.95 138.60 62.91 o 4 5 0 2.11 85.94 42.04 o 5 5 0 89.16 5.07 42.24 o 6 5 0 41.64 79.88 39.74 o 7 5 0 1934.19 1873.18 86.87 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17.02 o 19 6 0 179.58 128.19 17.48 o 20 6 0 17.14 28.08 17.51 o 21 6 0 209.16 238.57 20.04 o 22 6 0 4.26 9.53 21.90 o 1 7 0 36.74 18.73 19.75 o 2 7 0 773.53 643.67 32.65 o 3 7 0 1216.21 1297.02 52.11 o 4 7 0 1499.67 1472.67 44.20 o 5 7 0 1010.76 1072.27 37.46 o 6 7 0 714.68 711.42 27.92 o 7 7 0 700.33 634.66 26.56 o 8 7 0 1.93 -10.03 17.33 o 9 7 0 2961.74 3072.16 97.45 o 10 7 0 3610.31 3889.17 99.93 o 11 7 0 1567.58 1790.48 68.27 o 12 7 0 698.12 659.48 65.40 o 13 7 0 61.03 62.70 17.24 o 14 7 0 569.40 579.94 27.25 o 15 7 0 357.80 363.33 24.70 o 16 7 0 111.28 153.14 18.00 o 17 7 0 98.27 110.44 16.86 o 18 7 0 96.14 93.39 15.66 o 19 7 0 192.39 134.54 16.14 o 20 7 0 239.18 223.59 40.66 o 0 8 0 19.66 13.82 26.57 o 1 8 0 385.55 308.09 24.09 o 2 8 0 412.76 397.03 26.44 o 3 8 0 2809.53 2848.84 72.15 o 4 8 0 1650.27 1724.52 51.74 o 5 8 0 59.40 36.74 19.47 o 6 8 0 885.48 944.89 45.53 o 7 8 0 694.09 695.43 33.25 o 8 8 0 1110.49 1202.16 60.85 o 9 8 0 216.26 212.25 23.24 o 10 8 0 199.99 204.10 24.48 o 11 8 0 192.89 179.50 23.88 o 12 8 0 34.78 33.92 20.75 o 13 8 0 33.42 49.98 22.45 o 14 8 0 35.10 42.51 14.75 o 15 8 0 20.81 -0.09 14.03 o 16 8 0 22.70 34.87 15.06 o 17 8 0 234.24 194.29 20.67 o 18 8 0 5.61 -27.98 27.98 o 1 9 0 289.90 283.04 24.92 o 2 9 0 18.41 -0.65 19.68 o 3 9 0 95.00 83.75 21.26 o 4 9 0 202.18 187.64 21.43 o 5 9 0 16.67 23.31 19.06 o 6 9 0 65.94 71.72 20.17 o 7 9 0 1088.16 1167.47 49.01 o 8 9 0 33.22 55.57 21.96 o 9 9 0 14.79 9.85 23.01 o 10 9 0 47.49 25.04 17.85 o 11 9 0 333.96 323.11 27.23 o 12 9 0 56.88 35.14 17.59 o 13 9 0 109.08 87.92 15.89 o 14 9 0 158.65 128.84 18.47 o 0 10 0 34.67 24.72 46.08 o 1 10 0 21.59 7.78 18.07 o 2 10 0 135.37 148.94 20.42 o 3 10 0 153.71 149.00 20.68 o 4 10 0 1.12 8.32 20.48 o 5 10 0 69.10 62.83 23.60 o 6 10 0 263.25 253.79 25.32 o 7 10 0 0.30 -39.50 39.50 o 8 10 0 178.03 162.37 26.38 o -27 1 1 43.22 25.56 13.23 o -26 1 1 512.90 523.44 45.01 o -25 1 1 58.54 57.29 21.48 o -24 1 1 304.23 288.35 21.25 o -23 1 1 39.57 25.88 22.56 o -22 1 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1 717.66 722.98 74.88 o 12 1 1 31.30 71.68 48.83 o 13 1 1 393.28 300.77 42.99 o 14 1 1 205.61 162.20 49.25 o 15 1 1 316.57 425.99 49.26 o 16 1 1 2998.70 2985.72 117.51 o 17 1 1 267.36 234.60 47.50 o 18 1 1 2368.96 2663.42 152.85 o 19 1 1 2808.70 2839.98 77.77 o 20 1 1 5.85 9.76 24.20 o 21 1 1 1192.31 1222.93 44.31 o 22 1 1 17.54 31.10 18.82 o 23 1 1 53.81 71.28 18.78 o 24 1 1 25.90 20.68 15.52 o 25 1 1 133.73 98.67 16.67 o 26 1 1 11.19 23.39 16.50 o 27 1 1 160.69 124.40 28.29 o -27 2 1 177.09 164.24 15.73 o -26 2 1 1.14 -14.15 14.15 o -25 2 1 3.42 13.85 16.58 o -24 2 1 522.02 493.68 28.02 o -23 2 1 339.51 327.62 22.40 o -22 2 1 19.85 21.56 17.69 o -21 2 1 735.38 644.36 29.31 o -20 2 1 448.17 461.68 24.93 o -19 2 1 1427.34 1411.55 43.24 o -18 2 1 368.38 385.34 59.90 o -17 2 1 0.33 -4.44 24.70 o -16 2 1 62.26 28.58 37.21 o -15 2 1 1072.48 1196.47 81.24 o -14 2 1 469.44 455.28 49.71 o -13 2 1 104.20 37.03 37.99 o -12 2 1 442.47 325.46 39.20 o -11 2 1 7.95 -21.94 38.02 o -10 2 1 8.96 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19.38 o 24 2 1 24.72 31.39 24.47 o 25 2 1 0.76 10.58 14.67 o 26 2 1 41.64 47.32 14.25 o -26 3 1 376.03 345.31 17.04 o -25 3 1 48.04 60.69 16.93 o -24 3 1 47.81 19.74 17.89 o -23 3 1 1039.41 995.48 65.31 o -22 3 1 62.65 71.44 18.19 o -21 3 1 570.29 578.95 27.74 o -20 3 1 1488.85 1553.57 42.04 o -19 3 1 29.59 16.68 21.13 o -18 3 1 54.14 22.92 14.89 o -17 3 1 151.63 196.72 30.36 o -16 3 1 99.17 72.06 37.95 o -15 3 1 15.97 -7.24 20.81 o -14 3 1 466.19 385.11 36.68 o -13 3 1 389.79 355.27 43.92 o -12 3 1 1666.61 1757.37 79.05 o -11 3 1 809.01 888.49 54.93 o -10 3 1 10.48 -10.68 35.84 o -9 3 1 1348.11 1514.61 93.36 o -8 3 1 83.22 111.43 38.89 o -7 3 1 44.97 -17.42 36.11 o -6 3 1 369.59 376.83 52.59 o -5 3 1 1226.94 1071.49 97.42 o -4 3 1 71.45 77.81 49.15 o -3 3 1 563.98 487.03 47.06 o -2 3 1 568.59 551.31 46.48 o -1 3 1 659.91 513.02 80.45 o 0 3 1 732.71 647.57 74.67 o 1 3 1 1348.45 1205.34 56.56 o 2 3 1 2286.45 2280.24 89.72 o 3 3 1 131.86 119.46 29.78 o 4 3 1 617.90 463.87 58.15 o 5 3 1 71.61 109.91 30.91 o 6 3 1 3023.16 2559.72 88.49 o 7 3 1 3708.46 4079.43 124.74 o 8 3 1 79.10 145.62 38.57 o 9 3 1 628.76 622.62 47.55 o 10 3 1 601.53 578.35 47.38 o 11 3 1 497.68 455.37 45.92 o 12 3 1 399.92 442.65 46.30 o 13 3 1 305.38 312.03 45.97 o 14 3 1 14.02 33.58 22.33 o 15 3 1 342.71 310.10 31.98 o 16 3 1 1259.41 1259.18 118.13 o 17 3 1 93.36 109.57 23.52 o 18 3 1 29.26 12.76 15.15 o 19 3 1 32.08 35.00 15.59 o 20 3 1 40.72 36.57 23.95 o 21 3 1 81.13 41.95 18.17 o 22 3 1 232.57 266.22 21.47 o 23 3 1 62.14 79.10 17.73 o 24 3 1 298.09 261.42 22.63 o 25 3 1 81.32 99.94 13.58 o 26 3 1 44.48 29.49 16.01 o -25 4 1 14.99 9.80 12.23 o -24 4 1 18.30 21.15 16.09 o -23 4 1 0.82 -6.29 21.38 o -22 4 1 68.64 109.21 19.04 o -21 4 1 193.69 191.25 18.74 o -20 4 1 5.89 -0.72 17.17 o -19 4 1 35.72 25.08 13.43 o -18 4 1 94.20 96.45 14.05 o -17 4 1 380.43 357.91 30.35 o -16 4 1 103.24 78.34 35.35 o -15 4 1 203.28 235.39 47.76 o -14 4 1 991.05 908.89 46.15 o -13 4 1 687.41 702.84 39.14 o -12 4 1 384.56 284.48 42.86 o -11 4 1 749.76 769.45 77.71 o -10 4 1 2.39 1.99 30.71 o -9 4 1 696.10 897.11 50.23 o -8 4 1 344.42 339.41 49.11 o -7 4 1 959.74 1191.13 73.57 o -6 4 1 422.85 616.38 54.51 o -5 4 1 7878.07 7940.47 212.27 o -4 4 1 3089.44 2970.76 94.42 o -3 4 1 515.85 627.54 43.11 o -2 4 1 950.81 1056.69 52.30 o -1 4 1 836.44 641.80 56.87 o 0 4 1 4788.59 4805.94 151.66 o 1 4 1 67.51 47.62 37.81 o 2 4 1 32.62 -13.50 24.99 o 3 4 1 1507.44 1523.43 61.32 o 4 4 1 177.39 139.36 28.85 o 5 4 1 1507.12 1317.01 70.20 o 6 4 1 1520.38 1765.93 77.46 o 7 4 1 3.79 3.83 32.49 o 8 4 1 309.54 305.87 37.60 o 9 4 1 1676.02 1726.35 78.31 o 10 4 1 411.97 542.19 49.11 o 11 4 1 182.73 253.82 42.30 o 12 4 1 1438.60 1451.03 73.36 o 13 4 1 350.03 343.64 54.82 o 14 4 1 28.38 26.88 24.54 o 15 4 1 295.44 274.72 25.19 o 16 4 1 7.16 22.78 14.36 o 17 4 1 590.62 602.84 22.05 o 18 4 1 128.87 129.82 18.14 o 19 4 1 469.89 446.20 37.24 o 20 4 1 511.00 489.13 23.73 o 21 4 1 78.79 32.46 22.67 o 22 4 1 40.82 62.64 19.49 o 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1654.21 1485.80 55.96 o 5 5 8 1093.09 1104.19 48.07 o 6 5 8 31.13 39.43 21.38 o 7 5 8 478.38 522.31 37.89 o 8 5 8 3511.26 3543.38 89.59 o 9 5 8 1261.85 1231.08 56.73 o 10 5 8 375.94 369.63 29.84 o 11 5 8 3.06 -8.33 12.75 o 12 5 8 244.10 232.30 16.55 o 13 5 8 2.51 -11.67 12.44 o 14 5 8 846.60 869.16 24.65 o 15 5 8 0.61 10.46 14.16 o 16 5 8 22.56 12.99 14.15 o 17 5 8 218.85 280.02 17.76 o 18 5 8 92.54 124.66 16.03 o 19 5 8 84.35 77.72 15.07 o -24 6 8 40.27 13.38 17.46 o -23 6 8 136.59 153.26 19.67 o -22 6 8 90.02 65.90 20.04 o -21 6 8 0.82 28.72 25.81 o -20 6 8 224.59 184.83 23.78 o -19 6 8 20.71 -4.33 23.57 o -18 6 8 11.66 44.03 40.05 o -17 6 8 1251.86 1340.42 50.77 o -16 6 8 409.83 385.92 22.48 o -15 6 8 17.16 30.96 15.79 o -14 6 8 2092.75 2031.62 66.03 o -13 6 8 851.47 857.21 35.41 o -12 6 8 5.58 -6.70 19.88 o -11 6 8 734.84 780.80 37.41 o -10 6 8 2013.73 1925.29 69.05 o -9 6 8 419.66 392.09 34.23 o -8 6 8 527.03 534.27 45.44 o -7 6 8 335.24 368.13 32.34 o -6 6 8 594.30 575.38 53.43 o 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