#------------------------------------------------------------------------------ #$Date: 2020-02-12 08:35:16 +0200 (Wed, 12 Feb 2020) $ #$Revision: 248074 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/55/73/1557306.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_1557306 _cell_angle_alpha 90.000 _cell_angle_beta 90.376 _cell_angle_gamma 90.000 _cell_length_a 5.5457 _cell_length_b 9.1108 _cell_length_c 43.5111 _exptl_crystal_F_000 816.00 _reflns_d_resolution_high 0.8060 _cod_data_source_file bv4027Isup2.hkl _cod_data_source_block I _shelx_title ' JM_TOOT_C18_MT_0m in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 128.13 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' 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 0 -10 0 543.77 619.04 84.94 o 1 -10 0 54.25 65.84 12.39 o 2 -10 0 5.43 14.90 5.17 o 3 -10 0 14.18 23.19 10.78 o 1 -9 0 415.47 469.07 53.20 o 2 -9 0 120.46 133.17 55.32 o 3 -9 0 518.35 450.51 53.31 o 4 -9 0 60.15 49.72 17.56 o 0 -8 0 253.96 532.00 91.89 o 1 -8 0 14.59 30.26 6.92 o 2 -8 0 155.25 150.79 25.40 o 3 -8 0 65.55 104.87 36.28 o 4 -8 0 66.69 98.01 36.55 o 1 -7 0 72.68 74.35 8.76 o 2 -7 0 1325.97 1023.33 144.58 o 3 -7 0 1767.03 2080.56 410.17 o 4 -7 0 8.13 20.22 18.87 o 5 -7 0 20.49 63.57 18.03 o 0 -6 0 2978.28 2834.72 285.41 o 1 -6 0 201.67 236.52 19.17 o 2 -6 0 825.07 756.25 73.31 o 3 -6 0 26.63 100.25 44.89 o 4 -6 0 141.94 185.76 47.31 o 5 -6 0 84.80 96.48 29.67 o 1 -5 0 303.69 309.84 25.22 o 2 -5 0 64.06 69.26 11.81 o 3 -5 0 3256.36 2514.30 320.27 o 4 -5 0 219.42 328.79 68.20 o 5 -5 0 308.94 307.46 68.38 o 0 -4 0 1234.53 897.95 99.96 o 1 -4 0 948.18 1128.50 73.32 o 2 -4 0 310.38 276.37 22.82 o 3 -4 0 352.12 363.56 35.53 o 4 -4 0 194.45 241.48 58.60 o 5 -4 0 534.97 801.96 117.85 o 1 -3 0 284.30 381.73 28.71 o 2 -3 0 57.51 125.93 11.96 o 3 -3 0 10524.50 8255.71 686.98 o 4 -3 0 58.02 54.03 22.63 o 5 -3 0 596.40 788.06 125.83 o 1 -2 0 604.31 563.66 38.30 o 2 -2 0 635.34 862.50 62.19 o 3 -2 0 141.41 156.82 14.46 o 4 -2 0 571.82 577.99 98.43 o 1 -1 0 384.67 305.23 37.84 o 2 -1 0 1250.67 1106.13 79.66 o 3 -1 0 773.30 646.88 52.85 o 4 -1 0 345.44 350.44 60.81 o 1 0 0 26.03 30.34 4.30 o 2 0 0 1628.70 1799.21 137.95 o 3 0 0 5.67 60.44 11.89 o 4 0 0 41.86 54.93 17.57 o 1 1 0 387.61 370.20 41.27 o 2 1 0 1251.57 1128.33 110.28 o 3 1 0 773.00 603.51 64.93 o 4 1 0 346.87 453.67 63.81 o 5 1 0 168.60 160.27 25.12 o 6 1 0 45.46 68.28 13.49 o 1 2 0 609.56 557.07 56.80 o 2 2 0 638.21 832.45 85.69 o 3 2 0 142.33 129.23 19.25 o 4 2 0 571.86 506.56 66.63 o 5 2 0 97.04 138.50 21.79 o 6 2 0 837.94 745.95 127.70 o 1 3 0 284.49 394.96 41.65 o 2 3 0 58.66 135.87 16.93 o 3 3 0 10568.12 7759.55 973.58 o 4 3 0 58.07 54.41 9.28 o 5 3 0 596.42 610.35 72.82 o 6 3 0 33.24 58.45 11.93 o 0 4 0 1230.02 939.04 114.41 o 1 4 0 952.50 1139.36 114.66 o 2 4 0 308.32 300.11 34.55 o 3 4 0 350.54 317.04 34.75 o 4 4 0 196.08 232.16 26.50 o 5 4 0 537.30 536.82 65.14 o 6 4 0 220.19 182.40 32.27 o 1 5 0 306.69 273.69 29.81 o 2 5 0 61.47 95.52 14.47 o 3 5 0 3301.81 2753.00 275.61 o 4 5 0 219.87 210.83 29.77 o 5 5 0 311.53 321.60 38.86 o 6 5 0 58.44 56.56 10.97 o 0 6 0 3005.71 3023.32 503.35 o 1 6 0 197.90 179.44 30.66 o 2 6 0 829.27 898.14 86.10 o 3 6 0 27.49 151.89 19.04 o 4 6 0 142.84 151.06 21.59 o 5 6 0 83.13 110.57 16.32 o 1 7 0 73.11 70.96 20.71 o 2 7 0 1323.77 1219.49 570.38 o 3 7 0 1764.09 1526.20 206.39 o 4 7 0 7.94 11.54 4.16 o 5 7 0 20.41 39.20 18.79 o 0 8 0 264.55 511.38 111.98 o 1 8 0 14.55 39.73 15.85 o 2 8 0 155.91 159.42 41.26 o 3 8 0 66.08 90.61 19.43 o 4 8 0 67.34 98.14 19.96 o 1 9 0 420.93 369.65 52.31 o 2 9 0 121.96 170.82 59.72 o 3 9 0 513.59 359.53 89.60 o 0 10 0 539.05 451.86 106.64 o 1 10 0 52.91 51.33 13.82 o 2 10 0 5.51 18.27 11.20 o 3 10 0 13.71 19.95 9.69 o 1 11 0 1.25 14.84 9.20 o -3 -10 1 37.52 44.63 13.87 o -2 -10 1 31.33 33.42 7.20 o -1 -10 1 49.42 73.55 13.57 o 0 -10 1 117.10 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4533.61 475.79 o -2 -3 1 325.08 338.87 25.84 o -1 -3 1 386.79 393.26 32.58 o 0 -3 1 854.78 920.94 69.11 o 1 -3 1 549.19 519.83 37.35 o 2 -3 1 484.02 520.52 36.86 o 3 -3 1 3599.26 4603.70 366.30 o 4 -3 1 68.45 69.79 24.33 o 5 -3 1 348.61 611.94 95.63 o -4 -2 1 423.83 459.96 85.83 o -3 -2 1 357.96 438.30 34.74 o -2 -2 1 626.64 575.88 44.24 o -1 -2 1 66.66 75.33 8.01 o 0 -2 1 1938.55 3223.61 288.60 o 1 -2 1 37.41 61.98 5.76 o 2 -2 1 663.70 664.11 52.59 o 3 -2 1 222.64 282.04 23.80 o 4 -2 1 510.42 458.60 90.33 o -4 -1 1 489.35 517.21 76.44 o -3 -1 1 117.95 366.68 34.68 o -2 -1 1 956.38 892.47 65.46 o -1 -1 1 520.35 493.04 57.24 o 0 -1 1 247.26 118.14 9.73 o 1 -1 1 243.95 232.38 24.66 o 2 -1 1 1302.09 1292.10 113.18 o 3 -1 1 98.04 357.41 32.99 o 4 -1 1 330.73 325.34 52.46 o -4 0 1 108.35 120.03 25.77 o -3 0 1 135.79 141.90 21.45 o -2 0 1 1090.41 1046.57 81.02 o -1 0 1 1448.67 1532.17 116.00 o 1 0 1 1996.66 2118.09 159.52 o 2 0 1 661.90 703.73 54.68 o 3 0 1 153.05 96.11 15.27 o 4 0 1 160.18 242.79 42.47 o 6 0 1 537.37 785.93 135.01 o -6 1 1 74.41 72.87 14.29 o -5 1 1 179.83 222.84 35.52 o -4 1 1 490.14 519.06 76.64 o -3 1 1 117.51 344.13 39.89 o -2 1 1 959.94 939.94 90.90 o -1 1 1 519.41 447.03 46.67 o 0 1 1 250.07 110.96 10.71 o 1 1 1 243.18 232.86 31.52 o 2 1 1 1305.30 1324.01 129.33 o 3 1 1 97.63 390.47 50.00 o 4 1 1 331.48 314.38 51.49 o 5 1 1 205.40 221.24 39.56 o 6 1 1 90.05 99.86 18.63 o -6 2 1 199.13 587.89 101.03 o -5 2 1 125.25 110.86 20.41 o -4 2 1 424.05 408.33 42.61 o -3 2 1 359.69 422.56 47.21 o -2 2 1 622.99 614.41 60.56 o -1 2 1 63.71 96.24 10.51 o 0 2 1 1914.19 3323.65 338.67 o 1 2 1 34.72 73.38 8.97 o 2 2 1 660.26 638.80 65.36 o 3 2 1 224.09 274.95 32.01 o 4 2 1 510.61 449.27 44.69 o 5 2 1 222.60 205.32 28.55 o 6 2 1 121.68 603.65 103.72 o -6 3 1 61.14 69.86 13.71 o -5 3 1 487.91 434.94 56.32 o -4 3 1 61.86 53.27 8.89 o -3 3 1 3284.48 4377.28 954.61 o -2 3 1 324.41 331.82 39.92 o -1 3 1 383.83 437.18 53.20 o 0 3 1 849.01 965.48 72.42 o 1 3 1 546.08 507.41 53.92 o 2 3 1 483.37 496.10 53.37 o 3 3 1 3575.17 5215.65 473.09 o 4 3 1 69.45 54.73 9.32 o 5 3 1 348.44 418.74 53.68 o 6 3 1 45.92 72.51 14.10 o -6 4 1 49.40 131.41 23.74 o -5 4 1 407.84 425.96 49.85 o -4 4 1 254.59 252.74 28.67 o -3 4 1 384.56 320.20 38.57 o -2 4 1 278.55 321.54 38.33 o -1 4 1 1123.74 1221.01 122.74 o 0 4 1 86.56 248.40 22.45 o 1 4 1 1108.91 1141.84 118.24 o 2 4 1 230.02 304.67 44.47 o 3 4 1 282.41 287.33 26.82 o 4 4 1 211.81 239.08 28.42 o 5 4 1 457.43 502.77 62.48 o 6 4 1 38.77 110.35 20.17 o -6 5 1 68.30 81.20 15.16 o -5 5 1 274.95 308.57 37.75 o -4 5 1 139.09 172.06 30.49 o -3 5 1 2525.26 3138.93 279.88 o -2 5 1 176.20 274.61 31.34 o -1 5 1 270.79 309.25 42.37 o 0 5 1 266.26 338.54 32.78 o 1 5 1 343.61 333.81 35.36 o 2 5 1 215.24 245.32 32.51 o 3 5 1 2604.80 3590.88 313.06 o 4 5 1 194.79 222.92 29.50 o 5 5 1 245.08 266.39 33.87 o 6 5 1 35.39 44.78 8.95 o -5 6 1 127.17 137.38 24.26 o -4 6 1 131.85 131.37 17.90 o -3 6 1 402.41 437.00 83.17 o -2 6 1 781.43 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29.03 o -4 -7 2 36.25 37.20 22.62 o -3 -7 2 306.01 386.38 57.80 o -2 -7 2 594.33 465.27 148.97 o -1 -7 2 70.09 62.52 8.35 o 0 -7 2 217.73 258.96 25.02 o 1 -7 2 74.94 73.26 8.50 o 2 -7 2 713.93 678.40 83.33 o 3 -7 2 590.02 565.40 100.62 o 4 -7 2 36.67 38.70 23.51 o 5 -7 2 103.62 114.03 27.59 o -5 -6 2 205.01 272.20 53.88 o -4 -6 2 62.36 70.70 33.07 o -3 -6 2 746.11 831.15 154.67 o -2 -6 2 581.76 555.93 53.22 o -1 -6 2 292.95 265.64 21.79 o 0 -6 2 475.14 758.10 76.57 o 1 -6 2 217.05 212.82 17.18 o 2 -6 2 351.60 410.43 40.31 o 3 -6 2 838.41 419.17 115.65 o 4 -6 2 87.74 72.97 33.30 o 5 -6 2 195.21 296.91 51.59 o -5 -5 2 214.24 298.54 50.96 o -4 -5 2 80.51 111.14 36.12 o -3 -5 2 1706.20 2480.18 248.98 o -2 -5 2 593.71 589.02 54.87 o -1 -5 2 442.13 431.05 34.85 o 0 -5 2 763.53 888.06 99.02 o 1 -5 2 475.08 463.29 35.77 o 2 -5 2 389.47 430.88 40.64 o 3 -5 2 2936.26 2342.15 317.21 o 4 -5 2 109.04 212.84 51.28 o 5 -5 2 163.41 257.28 48.38 o -5 -4 2 224.62 357.03 63.53 o -4 -4 2 278.89 254.42 59.40 o -3 -4 2 374.01 392.41 50.53 o -2 -4 2 314.84 397.20 30.95 o -1 -4 2 667.17 794.42 57.92 o 0 -4 2 329.38 297.24 29.37 o 1 -4 2 823.23 882.12 62.91 o 2 -4 2 487.88 585.22 42.93 o 3 -4 2 281.72 308.88 32.17 o 4 -4 2 221.62 335.13 66.24 o 5 -4 2 298.45 491.38 82.68 o -5 -3 2 334.40 439.40 72.95 o -4 -3 2 35.50 28.23 15.69 o -3 -3 2 896.30 1298.26 105.97 o -2 -3 2 595.42 734.91 56.57 o -1 -3 2 225.52 219.75 18.81 o 0 -3 2 2635.89 2815.22 197.39 o 1 -3 2 204.83 211.77 17.81 o 2 -3 2 640.02 740.36 54.92 o 3 -3 2 986.18 1685.38 190.93 o 4 -3 2 57.24 43.77 19.23 o 5 -3 2 175.78 374.96 57.87 o -4 -2 2 437.07 405.84 83.68 o -3 -2 2 690.06 684.94 50.13 o -2 -2 2 843.56 900.38 81.23 o -1 -2 2 738.45 705.44 47.54 o 0 -2 2 6156.90 5786.71 399.24 o 1 -2 2 570.95 601.35 38.46 o 2 -2 2 1354.35 1477.02 112.48 o 3 -2 2 349.27 306.77 26.29 o 4 -2 2 621.25 530.90 64.80 o -4 -1 2 357.21 422.11 66.52 o -3 -1 2 529.27 550.57 47.22 o -2 -1 2 738.58 682.51 49.09 o -1 -1 2 1667.91 1773.66 147.50 o 0 -1 2 414.78 91.43 8.41 o 1 -1 2 987.28 1047.33 71.95 o 2 -1 2 1251.53 1040.11 82.98 o 3 -1 2 845.03 971.81 78.75 o 4 -1 2 187.45 225.32 38.35 o -4 0 2 133.65 132.83 28.19 o -3 0 2 240.53 223.16 32.16 o -2 0 2 1276.37 1556.27 108.83 o -1 0 2 394.84 411.62 29.41 o 0 0 2 352.53 1139.27 193.07 o 1 0 2 414.53 442.84 31.35 o 2 0 2 594.32 756.79 59.13 o 3 0 2 263.78 267.74 32.01 o 4 0 2 197.22 209.26 36.76 o 6 0 2 244.25 203.62 36.91 o -6 1 2 99.07 74.65 14.54 o -5 1 2 241.96 214.27 28.48 o -4 1 2 357.28 439.13 66.93 o -3 1 2 527.12 433.15 54.33 o -2 1 2 741.65 634.18 68.89 o -1 1 2 1669.30 1707.62 148.43 o 0 1 2 413.64 91.05 8.27 o 1 1 2 989.06 1018.88 87.66 o 2 1 2 1254.67 1050.64 103.58 o 3 1 2 842.57 984.46 86.29 o 4 1 2 187.38 178.83 35.49 o 5 1 2 391.31 358.91 48.37 o 6 1 2 166.38 147.91 26.72 o -6 2 2 214.41 332.10 58.07 o -5 2 2 171.60 201.49 73.34 o -4 2 2 437.08 420.34 41.77 o -3 2 2 685.38 615.40 67.94 o -2 2 2 840.71 927.67 92.15 o -1 2 2 741.06 728.13 71.59 o 0 2 2 6130.71 5946.32 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