#------------------------------------------------------------------------------ #$Date: 2019-06-15 07:17:17 +0300 (Sat, 15 Jun 2019) $ #$Revision: 216003 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/16/2021671.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_2021671 _cell_angle_alpha 90.000 _cell_angle_beta 106.200 _cell_angle_gamma 90.000 _cell_length_a 5.0044 _cell_length_b 38.6364 _cell_length_c 7.6007 _exptl_crystal_F_000 728.00 _reflns_d_resolution_high 0.8368 _cod_data_source_file ky3180Isup2.hkl _cod_data_source_block I _shelx_title ' exp_111_a.res in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 132.85 _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 -46 0 152.17 162.51 14.82 o 1 -45 0 48.89 71.00 11.55 o 0 -44 0 15.33 22.65 8.24 o 1 -44 0 114.56 112.90 11.28 o 1 -43 0 13.33 11.51 8.77 o 2 -43 0 44.21 50.16 8.22 o 0 -42 0 439.14 491.47 22.62 o 1 -42 0 103.14 130.63 9.37 o 2 -42 0 39.84 45.42 8.68 o 1 -41 0 77.57 86.79 9.08 o 2 -41 0 13.67 14.09 6.65 o 0 -40 0 140.93 135.27 12.59 o 1 -40 0 26.89 24.82 7.68 o 2 -40 0 26.48 28.95 7.29 o 1 -39 0 48.59 60.20 11.36 o 2 -39 0 141.22 136.14 9.34 o 3 -39 0 284.87 256.01 18.39 o 0 -38 0 150.38 175.49 20.66 o 1 -38 0 172.91 165.68 9.86 o 2 -38 0 2.19 4.80 7.77 o 3 -38 0 582.43 548.20 33.39 o 1 -37 0 343.71 354.10 13.72 o 2 -37 0 179.21 185.16 9.29 o 3 -37 0 135.88 144.86 9.92 o 0 -36 0 19.49 16.38 16.41 o 1 -36 0 842.07 900.80 29.21 o 2 -36 0 82.45 80.01 7.57 o 3 -36 0 93.33 94.37 9.40 o 1 -35 0 242.06 234.49 19.22 o 2 -35 0 24.21 30.89 7.22 o 3 -35 0 135.64 133.73 8.11 o 0 -34 0 10.46 16.44 15.70 o 1 -34 0 238.43 209.94 11.86 o 2 -34 0 371.51 346.34 14.63 o 3 -34 0 117.81 126.08 8.29 o 1 -33 0 237.52 229.63 10.22 o 2 -33 0 450.64 409.85 12.48 o 3 -33 0 9.24 2.73 7.34 o 4 -33 0 18.13 20.73 5.66 o 0 -32 0 295.67 290.82 23.87 o 1 -32 0 419.10 406.01 15.51 o 2 -32 0 1347.99 1359.14 33.68 o 3 -32 0 174.66 162.19 10.31 o 4 -32 0 146.55 132.53 10.68 o 1 -31 0 72.25 77.22 6.94 o 2 -31 0 7.43 9.65 7.13 o 3 -31 0 188.91 180.32 10.88 o 4 -31 0 31.85 22.23 7.12 o 0 -30 0 1017.42 1023.04 60.12 o 1 -30 0 132.74 130.21 7.59 o 2 -30 0 328.14 338.42 11.11 o 3 -30 0 46.91 34.57 8.55 o 4 -30 0 38.41 28.92 9.37 o 1 -29 0 341.62 318.56 14.19 o 2 -29 0 185.62 219.12 8.88 o 3 -29 0 256.98 266.37 13.18 o 4 -29 0 18.35 13.54 9.96 o 0 -28 0 548.33 552.89 34.79 o 1 -28 0 335.72 337.87 10.41 o 2 -28 0 422.81 438.81 12.69 o 3 -28 0 97.53 101.68 8.21 o 4 -28 0 28.45 33.24 10.54 o 1 -27 0 177.81 172.88 7.33 o 2 -27 0 2.23 10.66 6.37 o 3 -27 0 70.71 80.06 7.82 o 4 -27 0 104.14 104.04 14.60 o 0 -26 0 97.19 71.81 12.64 o 1 -26 0 205.34 182.22 7.88 o 2 -26 0 70.94 71.75 6.42 o 3 -26 0 659.44 609.72 18.87 o 4 -26 0 21.91 11.30 11.63 o 1 -25 0 1251.26 1279.75 34.94 o 2 -25 0 501.49 519.16 14.82 o 3 -25 0 202.06 217.67 13.27 o 4 -25 0 154.09 146.67 30.58 o 0 -24 0 1556.78 1749.23 101.37 o 1 -24 0 294.20 312.21 11.65 o 2 -24 0 155.84 153.16 7.40 o 3 -24 0 117.28 124.78 10.93 o 4 -24 0 291.13 306.69 19.77 o 1 -23 0 128.35 113.77 8.59 o 2 -23 0 371.02 372.85 12.79 o 3 -23 0 95.97 93.36 7.84 o 4 -23 0 224.70 227.96 22.55 o 0 -22 0 3041.60 3305.64 184.08 o 1 -22 0 529.04 595.00 41.50 o 2 -22 0 356.50 357.90 19.06 o 3 -22 0 239.55 204.62 10.90 o 4 -22 0 133.22 155.76 15.93 o 5 -22 0 38.57 41.58 9.25 o 1 -21 0 599.54 616.79 41.84 o 2 -21 0 697.42 670.07 24.39 o 3 -21 0 557.18 547.35 19.39 o 4 -21 0 22.78 27.65 15.43 o 5 -21 0 86.27 80.54 10.50 o 0 -20 0 441.11 645.78 42.05 o 1 -20 0 552.92 567.64 39.08 o 2 -20 0 149.78 165.73 14.40 o 3 -20 0 162.43 147.55 9.05 o 4 -20 0 541.71 548.19 36.81 o 5 -20 0 67.44 50.64 17.27 o 1 -19 0 1669.93 1586.89 91.35 o 2 -19 0 590.57 614.54 22.03 o 3 -19 0 490.32 480.31 15.01 o 4 -19 0 459.26 381.29 49.71 o 5 -19 0 150.78 125.47 24.72 o 0 -18 0 2966.62 3007.18 122.08 o 1 -18 0 1157.79 1169.66 69.03 o 2 -18 0 803.28 818.95 33.95 o 3 -18 0 536.93 531.54 17.59 o 4 -18 0 25.43 8.96 14.47 o 5 -18 0 146.71 132.64 13.09 o 1 -17 0 918.34 926.59 53.52 o 2 -17 0 80.81 93.42 12.00 o 3 -17 0 672.80 664.98 21.21 o 4 -17 0 13.14 20.65 10.56 o 5 -17 0 65.51 65.57 14.02 o 0 -16 0 4995.08 5598.89 319.34 o 1 -16 0 36.71 17.41 9.50 o 2 -16 0 730.20 743.17 31.61 o 3 -16 0 112.32 142.50 15.96 o 4 -16 0 286.98 267.90 20.07 o 5 -16 0 5.79 7.61 13.52 o 1 -15 0 1585.71 1581.53 90.54 o 2 -15 0 246.85 248.78 28.68 o 3 -15 0 97.61 97.82 11.06 o 4 -15 0 316.99 280.51 21.14 o 5 -15 0 29.16 41.49 9.71 o 0 -14 0 1250.89 1255.59 87.19 o 1 -14 0 1675.21 1774.03 101.32 o 2 -14 0 949.39 1022.38 40.47 o 3 -14 0 706.53 716.34 42.90 o 4 -14 0 33.90 33.79 16.69 o 5 -14 0 107.34 105.49 10.62 o 1 -13 0 1380.77 1412.79 82.38 o 2 -13 0 946.14 1088.31 46.68 o 3 -13 0 151.61 153.10 14.66 o 4 -13 0 20.64 17.24 26.52 o 5 -13 0 29.37 32.41 9.86 o 0 -12 0 17648.25 18048.34 988.51 o 1 -12 0 566.17 563.32 37.87 o 2 -12 0 114.86 140.64 11.61 o 3 -12 0 35.55 36.08 13.89 o 4 -12 0 111.98 123.27 17.78 o 5 -12 0 338.73 302.84 23.37 o 1 -11 0 38.27 22.40 11.24 o 2 -11 0 342.74 340.16 13.80 o 3 -11 0 454.74 458.10 20.24 o 4 -11 0 31.31 60.15 16.41 o 5 -11 0 273.90 257.09 15.90 o 0 -10 0 3036.62 2965.28 171.46 o 1 -10 0 509.33 466.64 23.33 o 2 -10 0 3750.63 3828.83 98.43 o 3 -10 0 148.44 154.86 12.20 o 4 -10 0 55.63 47.47 38.70 o 5 -10 0 11.39 21.01 10.91 o 1 -9 0 2566.12 2516.22 84.72 o 2 -9 0 782.55 801.92 25.68 o 3 -9 0 608.14 552.53 31.29 o 4 -9 0 82.10 67.24 42.96 o 5 -9 0 24.76 19.22 15.17 o 0 -8 0 11434.63 11270.48 617.71 o 1 -8 0 3123.28 3255.53 108.11 o 2 -8 0 139.03 186.79 15.94 o 3 -8 0 709.11 740.52 27.15 o 4 -8 0 191.42 157.58 48.17 o 5 -8 0 76.21 52.98 16.41 o 1 -7 0 1397.91 1263.67 59.48 o 2 -7 0 9.45 12.56 9.46 o 3 -7 0 477.56 565.51 22.24 o 4 -7 0 602.47 622.85 67.72 o 5 -7 0 163.93 186.43 20.53 o 0 -6 0 82.00 76.98 21.89 o 1 -6 0 7848.37 7735.23 300.07 o 2 -6 0 2171.12 2067.97 70.78 o 3 -6 0 477.61 407.65 54.22 o 4 -6 0 0.10 17.17 41.48 o 5 -6 0 73.43 91.62 18.39 o 1 -5 0 4823.75 4808.32 188.33 o 2 -5 0 385.55 383.32 19.20 o 3 -5 0 207.81 194.98 17.78 o 4 -5 0 380.58 439.23 60.69 o 5 -5 0 258.55 179.84 21.04 o 0 -4 0 457.89 404.89 28.47 o 1 -4 0 16906.07 17037.46 656.41 o 2 -4 0 257.83 214.02 25.60 o 3 -4 0 221.71 290.91 20.62 o 4 -4 0 15.30 -4.94 43.41 o 5 -4 0 440.25 497.56 34.90 o 4 -3 0 108.36 72.00 45.56 o 2 -1 0 1014.07 1153.90 76.81 o 3 -1 0 531.31 573.21 58.22 o 1 0 0 3182.93 3377.78 189.29 o 2 0 0 0.77 8.13 21.35 o 3 0 0 615.62 643.44 30.02 o 4 0 0 1105.72 1121.75 95.97 o 5 0 0 54.58 23.53 17.56 o 1 1 0 3326.20 2758.72 156.24 o 2 1 0 1021.31 1194.73 57.21 o 3 1 0 531.74 563.54 27.48 o 4 1 0 6.27 14.88 43.71 o 5 1 0 543.38 484.83 34.48 o 1 2 0 108.15 162.13 16.64 o 2 2 0 4170.28 4404.70 191.24 o 3 2 0 20.03 21.18 17.63 o 4 2 0 21.81 2.48 42.90 o 5 2 0 103.42 130.69 20.21 o 1 3 0 14602.49 15255.52 588.17 o 2 3 0 655.96 731.97 49.14 o 3 3 0 500.08 487.72 25.10 o 4 3 0 108.03 96.42 45.89 o 5 3 0 100.72 113.59 19.18 o 1 4 0 16867.28 17158.57 661.16 o 2 4 0 252.05 205.45 25.82 o 3 4 0 222.43 267.56 18.62 o 4 4 0 14.87 4.92 42.85 o 5 4 0 438.85 491.62 34.65 o 1 5 0 4816.49 4945.22 193.40 o 2 5 0 385.83 396.28 29.87 o 3 5 0 209.10 230.73 17.50 o 4 5 0 384.41 360.63 56.39 o 5 5 0 256.29 213.20 22.23 o 1 6 0 7840.36 7852.71 304.78 o 2 6 0 2170.22 2129.97 91.46 o 3 6 0 473.83 490.28 83.62 o 4 6 0 0.15 9.75 39.50 o 5 6 0 72.34 70.39 17.27 o 1 7 0 1405.29 1299.23 54.87 o 2 7 0 8.66 19.34 27.85 o 3 7 0 480.97 552.77 38.38 o 4 7 0 600.38 463.94 61.23 o 5 7 0 161.41 168.75 19.76 o 1 8 0 3115.21 3188.05 126.41 o 2 8 0 137.68 144.99 23.17 o 3 8 0 708.52 736.62 37.45 o 4 8 0 193.63 255.81 51.50 o 5 8 0 77.98 82.64 16.74 o 1 9 0 2554.31 2529.22 101.27 o 2 9 0 781.58 760.56 35.81 o 3 9 0 608.67 582.17 61.93 o 4 9 0 81.13 69.45 39.41 o 5 9 0 25.61 15.66 15.19 o 1 10 0 511.13 458.83 24.43 o 2 10 0 3752.22 3836.76 122.92 o 3 10 0 149.20 152.71 19.19 o 4 10 0 56.57 56.95 39.91 o 5 10 0 11.08 25.95 14.70 o 1 11 0 39.18 25.64 13.29 o 2 11 0 343.11 336.24 17.52 o 3 11 0 458.70 444.11 30.19 o 4 11 0 30.04 47.04 36.74 o 5 11 0 275.96 268.98 22.21 o 1 12 0 564.93 521.73 36.29 o 2 12 0 115.11 139.98 11.60 o 3 12 0 34.47 52.59 35.94 o 4 12 0 109.48 134.62 22.09 o 5 12 0 337.96 332.96 24.49 o 2 13 0 952.67 1050.68 45.69 o 3 13 0 151.71 175.24 40.59 o 4 13 0 21.33 11.43 14.63 o 5 13 0 27.92 21.42 12.74 o 1 14 0 1665.61 1860.51 106.86 o 2 14 0 955.02 1015.81 43.58 o 3 14 0 709.86 614.54 60.34 o 4 14 0 33.06 28.53 16.00 o 5 14 0 105.58 96.98 13.88 o 1 15 0 1587.62 1539.20 89.09 o 2 15 0 245.36 259.26 33.23 o 3 15 0 97.08 100.09 35.74 o 4 15 0 317.78 277.03 39.64 o 5 15 0 29.51 26.78 11.40 o 1 16 0 34.67 36.13 13.88 o 2 16 0 722.07 731.49 55.47 o 3 16 0 112.31 144.86 36.32 o 4 16 0 291.07 252.79 22.04 o 2 17 0 82.81 83.36 25.03 o 3 17 0 672.92 626.00 65.59 o 4 17 0 13.65 -4.30 13.38 o 2 18 0 803.08 744.28 55.09 o 3 18 0 533.20 510.46 51.01 o -1 -45 1 22.83 29.75 7.82 o 0 -45 1 25.89 26.50 9.78 o -1 -44 1 34.40 41.90 6.56 o 0 -44 1 38.36 41.23 8.10 o 1 -44 1 239.88 251.05 13.34 o -2 -43 1 10.28 23.20 11.32 o -1 -43 1 174.26 163.10 14.27 o 0 -43 1 46.07 46.38 7.00 o 1 -43 1 29.44 35.68 7.34 o -2 -42 1 15.43 25.14 8.15 o -1 -42 1 97.21 102.80 8.68 o 0 -42 1 20.16 23.99 8.83 o 1 -42 1 30.27 37.47 7.85 o 2 -42 1 34.02 35.95 9.49 o -2 -41 1 29.04 52.00 10.35 o -1 -41 1 60.40 62.92 8.45 o 0 -41 1 150.64 144.38 11.62 o 1 -41 1 157.86 172.43 10.43 o 2 -41 1 28.08 25.23 10.43 o -2 -40 1 61.95 74.77 10.10 o -1 -40 1 222.04 235.89 12.14 o 0 -40 1 5.54 -3.45 8.24 o 1 -40 1 110.83 114.25 9.77 o 2 -40 1 138.45 113.79 23.59 o -3 -39 1 60.59 55.28 7.49 o -2 -39 1 6.59 1.97 9.71 o -1 -39 1 54.74 47.51 8.89 o 0 -39 1 166.00 162.30 10.83 o 1 -39 1 183.43 191.17 8.63 o 2 -39 1 18.08 10.71 7.13 o -3 -38 1 188.99 190.09 11.16 o -2 -38 1 57.23 67.44 8.76 o -1 -38 1 46.18 48.63 9.05 o 0 -38 1 44.70 56.49 9.12 o 1 -38 1 418.84 403.93 16.80 o 2 -38 1 251.18 236.38 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306.58 297.12 14.07 o 1 -33 1 63.04 72.36 9.00 o 2 -33 1 175.78 190.10 13.55 o 3 -33 1 205.46 237.58 17.62 o -4 -32 1 101.38 91.56 7.88 o -3 -32 1 116.12 114.40 7.77 o -2 -32 1 33.80 37.04 5.90 o -1 -32 1 54.29 60.77 8.66 o 0 -32 1 115.92 100.76 9.50 o 1 -32 1 1057.88 1053.95 31.83 o 2 -32 1 560.47 562.97 37.17 o 3 -32 1 29.85 39.51 13.92 o -4 -31 1 121.38 127.08 8.95 o -3 -31 1 207.63 207.70 9.40 o -2 -31 1 455.55 451.79 12.11 o -1 -31 1 15.81 16.83 7.04 o 0 -31 1 252.32 259.72 11.00 o 1 -31 1 427.07 449.64 21.31 o 2 -31 1 189.88 200.99 13.72 o 3 -31 1 109.06 112.32 15.81 o 4 -31 1 71.33 76.98 11.44 o -4 -30 1 443.24 424.34 17.15 o -3 -30 1 9.35 8.19 7.88 o -2 -30 1 310.18 300.00 9.35 o -1 -30 1 128.68 115.53 7.03 o 0 -30 1 551.67 574.75 21.21 o 1 -30 1 207.01 232.51 13.28 o 2 -30 1 70.92 73.63 11.47 o 3 -30 1 14.07 18.01 7.38 o 4 -30 1 85.91 82.62 20.98 o -4 -29 1 18.71 23.46 20.94 o -3 -29 1 98.66 103.25 8.90 o -2 -29 1 176.56 205.16 11.40 o -1 -29 1 483.79 458.13 12.10 o 0 -29 1 300.41 309.11 13.49 o 1 -29 1 816.33 873.25 38.91 o 2 -29 1 206.43 217.49 18.13 o 3 -29 1 87.39 83.03 11.47 o 4 -29 1 185.14 155.78 28.22 o -4 -28 1 73.61 56.73 12.59 o -3 -28 1 179.14 183.17 10.26 o -2 -28 1 681.06 670.50 19.39 o -1 -28 1 255.69 244.69 8.06 o 0 -28 1 552.83 567.10 20.55 o 1 -28 1 158.64 172.56 14.88 o 2 -28 1 216.38 213.05 13.88 o 3 -28 1 56.99 53.92 9.11 o 4 -28 1 47.51 43.52 8.46 o -4 -27 1 179.90 180.86 21.13 o -3 -27 1 1193.00 1221.84 34.51 o -2 -27 1 124.18 126.81 7.84 o -1 -27 1 104.70 113.89 5.76 o 0 -27 1 333.81 338.22 11.15 o 1 -27 1 228.06 212.23 28.12 o 2 -27 1 423.72 407.58 15.15 o 3 -27 1 159.26 152.62 11.25 o 4 -27 1 40.53 35.80 10.50 o -4 -26 1 42.16 31.16 12.95 o -3 -26 1 277.29 290.95 11.26 o -2 -26 1 387.36 407.99 13.22 o -1 -26 1 560.44 578.23 15.58 o 0 -26 1 360.92 366.24 11.60 o 1 -26 1 607.14 614.65 43.92 o 2 -26 1 40.64 31.40 9.87 o 3 -26 1 129.18 121.03 10.48 o 4 -26 1 13.09 18.36 9.45 o -4 -25 1 377.53 393.89 23.92 o -3 -25 1 137.22 156.87 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