#------------------------------------------------------------------------------ #$Date: 2017-07-25 12:10:56 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199101 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/08/2020820.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_2020820 _cell_angle_alpha 90.000 _cell_angle_beta 109.090 _cell_angle_gamma 90.000 _cell_length_a 17.0243 _cell_length_b 10.4940 _cell_length_c 15.1374 _exptl_crystal_F_000 1112.00 _reflns_d_resolution_high 0.7443 _cod_data_source_file ky3121Isup2.hkl _cod_data_source_block I _shelx_title ' Final in P21/c No14' _shelx_refln_list_code 4 _shelx_f_calc_maximum 269.79 _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 0 480.71 1.95 1.13 o 2 0 0 72788.33 75341.16 694.22 o 3 0 0 2894.45 2942.36 47.15 o 4 0 0 2077.86 2086.37 25.66 o 5 0 0 408.28 330.88 10.09 o 6 0 0 882.86 891.38 16.30 o 7 0 0 10.92 6.16 6.65 o 8 0 0 489.00 364.64 12.47 o 9 0 0 19569.29 19906.14 228.44 o 10 0 0 5504.19 5322.36 87.87 o 11 0 0 12815.53 12175.59 129.17 o 12 0 0 9311.11 9222.84 108.75 o 13 0 0 192.01 148.31 13.31 o 14 0 0 5405.28 5258.87 72.58 o 15 0 0 629.15 614.63 39.65 o 16 0 0 63.75 98.96 38.53 o 17 0 0 39.08 51.73 25.83 o 18 0 0 1.73 50.58 30.10 o 19 0 0 18.03 29.38 34.41 o 20 0 0 94.03 165.35 41.41 o 21 0 0 160.64 170.94 42.58 o 1 1 0 3476.20 4021.50 28.67 o 2 1 0 2026.39 2409.63 22.50 o 3 1 0 2121.19 1852.78 17.00 o 4 1 0 8395.28 8744.72 64.46 o 5 1 0 7234.01 7461.66 56.49 o 6 1 0 13639.34 14108.97 103.44 o 7 1 0 2.89 -0.31 4.43 o 8 1 0 462.46 502.29 9.78 o 9 1 0 86.93 102.59 6.01 o 10 1 0 5090.02 4782.77 41.85 o 11 1 0 560.19 597.63 12.36 o 12 1 0 394.81 394.18 11.64 o 13 1 0 99.03 100.12 9.94 o 14 1 0 613.10 686.01 20.53 o 15 1 0 1283.94 1347.20 30.91 o 16 1 0 199.23 242.41 22.26 o 17 1 0 1280.81 1208.64 43.22 o 18 1 0 445.91 554.11 32.90 o 19 1 0 1215.53 1316.15 52.84 o 20 1 0 776.64 878.00 46.38 o 21 1 0 825.24 833.45 47.82 o 0 2 0 197.78 231.47 7.14 o 1 2 0 269.62 245.48 4.91 o 2 2 0 4782.11 5399.19 39.47 o 3 2 0 1072.63 988.14 11.10 o 4 2 0 17078.17 17243.96 148.78 o 5 2 0 3034.00 3089.35 33.27 o 6 2 0 3808.24 3737.07 38.16 o 7 2 0 793.12 994.64 12.90 o 8 2 0 2089.97 1909.72 19.56 o 9 2 0 27.37 74.74 6.08 o 10 2 0 2052.07 1811.97 19.34 o 11 2 0 2393.30 2289.23 22.79 o 12 2 0 2413.72 2430.12 35.09 o 13 2 0 3112.38 3010.09 41.54 o 14 2 0 1118.12 1205.14 26.92 o 15 2 0 2492.68 2409.10 38.35 o 16 2 0 1555.79 1683.91 40.20 o 17 2 0 223.88 243.46 31.17 o 18 2 0 625.11 610.16 34.52 o 19 2 0 1142.29 1135.27 50.27 o 20 2 0 10.07 -9.10 28.04 o 21 2 0 708.06 734.40 44.20 o 1 3 0 1748.65 1971.44 16.23 o 2 3 0 10187.39 10722.42 69.33 o 3 3 0 58.15 74.02 4.36 o 4 3 0 6516.46 6881.11 52.53 o 5 3 0 234.17 215.11 8.90 o 6 3 0 1860.68 1912.98 28.69 o 7 3 0 1548.76 1581.98 23.93 o 8 3 0 1025.19 1059.51 20.30 o 9 3 0 38.10 60.70 9.19 o 10 3 0 2694.76 2446.31 34.18 o 11 3 0 553.57 551.33 17.05 o 12 3 0 77.08 53.20 10.64 o 13 3 0 24.27 16.14 10.44 o 14 3 0 950.72 938.52 25.14 o 15 3 0 263.47 235.38 20.64 o 16 3 0 3008.55 3012.28 48.29 o 17 3 0 314.30 322.74 23.64 o 18 3 0 120.20 128.42 23.88 o 19 3 0 7.55 52.48 22.43 o 20 3 0 247.21 334.81 30.73 o 0 4 0 2289.09 2373.76 27.92 o 1 4 0 1153.45 1147.27 12.31 o 2 4 0 124.09 136.49 5.11 o 3 4 0 157.31 153.97 5.47 o 4 4 0 11542.65 11238.67 79.16 o 5 4 0 363.59 318.80 7.23 o 6 4 0 15997.71 15626.45 140.15 o 7 4 0 1343.43 1244.39 21.70 o 8 4 0 5965.82 5815.59 61.17 o 9 4 0 567.91 544.01 20.22 o 10 4 0 357.83 371.59 15.01 o 11 4 0 225.42 237.34 14.07 o 12 4 0 74.98 76.41 11.43 o 13 4 0 253.65 292.04 15.73 o 14 4 0 691.18 690.15 24.17 o 15 4 0 1446.92 1418.69 33.47 o 16 4 0 539.59 487.39 23.14 o 17 4 0 900.44 904.45 29.88 o 18 4 0 835.05 853.73 34.15 o 19 4 0 653.12 580.49 39.33 o 20 4 0 886.72 777.52 50.35 o 1 5 0 2537.69 2676.85 22.12 o 2 5 0 171.32 101.64 5.42 o 3 5 0 611.02 547.35 9.96 o 4 5 0 287.24 281.63 7.13 o 5 5 0 168.92 190.65 6.34 o 6 5 0 835.13 875.49 12.48 o 7 5 0 3034.61 3272.91 39.90 o 8 5 0 642.25 621.09 17.43 o 9 5 0 1142.39 1182.03 24.01 o 10 5 0 266.47 320.08 14.50 o 11 5 0 91.90 67.38 11.54 o 12 5 0 526.89 518.53 28.22 o 13 5 0 12.29 24.94 12.44 o 14 5 0 46.25 35.28 13.94 o 15 5 0 412.47 410.56 21.46 o 16 5 0 4.36 17.58 15.41 o 17 5 0 463.20 453.49 29.56 o 18 5 0 459.80 417.49 32.00 o 19 5 0 117.17 57.93 24.94 o 20 5 0 418.87 108.59 107.04 o 0 6 0 1871.08 1606.25 24.16 o 1 6 0 0.85 4.53 4.39 o 2 6 0 3321.31 3366.23 27.96 o 3 6 0 841.01 906.68 12.99 o 4 6 0 8542.07 8382.99 62.94 o 5 6 0 6797.77 6457.99 51.74 o 6 6 0 5858.13 5879.47 49.42 o 7 6 0 1788.10 1680.61 26.42 o 8 6 0 890.13 1009.94 21.50 o 9 6 0 103.39 66.63 10.54 o 10 6 0 440.51 413.63 16.76 o 11 6 0 11.79 28.89 11.39 o 12 6 0 184.70 170.89 15.29 o 13 6 0 156.36 152.63 16.06 o 14 6 0 11.47 2.89 14.72 o 15 6 0 214.21 143.88 23.43 o 16 6 0 235.55 246.66 27.38 o 17 6 0 76.30 57.16 23.77 o 18 6 0 1042.43 1030.28 45.88 o 19 6 0 22.53 35.30 38.52 o 1 7 0 6282.53 5994.32 43.53 o 2 7 0 494.28 523.06 10.77 o 3 7 0 5362.28 5548.27 43.54 o 4 7 0 48.69 56.80 5.97 o 5 7 0 460.76 504.83 10.93 o 6 7 0 51.41 67.66 8.35 o 7 7 0 1326.48 1227.74 23.89 o 8 7 0 3448.56 3388.21 42.94 o 9 7 0 1880.29 1767.68 30.43 o 10 7 0 2422.79 2373.47 37.44 o 11 7 0 24.04 0.90 13.32 o 12 7 0 485.26 487.70 23.90 o 13 7 0 463.51 506.62 29.17 o 14 7 0 1784.58 1795.20 59.28 o 15 7 0 949.52 933.02 41.46 o 16 7 0 1004.32 908.00 46.61 o 17 7 0 867.23 871.57 61.01 o 18 7 0 114.72 61.97 29.91 o 0 8 0 3595.20 3161.85 38.03 o 1 8 0 1384.76 1378.99 17.12 o 2 8 0 982.18 936.53 14.40 o 3 8 0 542.57 600.36 12.90 o 4 8 0 1489.16 1376.56 19.03 o 5 8 0 1233.20 1077.90 18.78 o 6 8 0 357.87 317.62 14.60 o 7 8 0 234.99 239.69 13.97 o 8 8 0 1594.78 1672.34 31.96 o 9 8 0 150.86 124.23 16.22 o 10 8 0 2968.05 2974.52 57.91 o 11 8 0 423.66 437.90 25.35 o 12 8 0 2398.09 2235.19 52.50 o 13 8 0 482.98 499.71 32.18 o 14 8 0 1557.18 1590.17 52.66 o 15 8 0 359.16 397.71 32.33 o 16 8 0 372.52 383.77 48.98 o 17 8 0 476.40 410.02 34.95 o 1 9 0 1229.37 1301.35 17.40 o 2 9 0 72.51 54.37 7.16 o 3 9 0 874.67 878.97 16.39 o 4 9 0 442.22 442.77 19.61 o 5 9 0 33.28 27.51 10.64 o 6 9 0 2.23 16.87 11.97 o 7 9 0 60.50 47.73 13.21 o 8 9 0 82.00 54.54 14.73 o 9 9 0 178.61 204.41 21.14 o 10 9 0 33.62 38.82 26.02 o 11 9 0 1897.88 1816.31 48.20 o 12 9 0 88.47 76.40 22.79 o 13 9 0 1610.41 1686.73 57.53 o 14 9 0 601.61 535.40 36.10 o 15 9 0 258.92 227.03 31.81 o 16 9 0 316.26 268.67 32.37 o 0 10 0 3150.26 3298.57 42.43 o 1 10 0 227.37 237.84 9.80 o 2 10 0 1376.01 1433.58 22.88 o 3 10 0 67.63 61.70 11.78 o 4 10 0 227.04 218.92 14.85 o 5 10 0 4.20 12.56 11.78 o 6 10 0 967.18 924.88 27.21 o 7 10 0 110.12 103.68 19.51 o 8 10 0 1035.76 1022.39 37.09 o 9 10 0 323.45 308.15 25.03 o 10 10 0 698.61 650.58 37.08 o 11 10 0 676.44 631.41 35.26 o 12 10 0 794.45 719.37 38.86 o 13 10 0 67.59 42.00 23.99 o 14 10 0 435.97 390.89 34.45 o 15 10 0 73.60 -22.34 42.54 o 1 11 0 97.54 139.02 12.12 o 2 11 0 100.74 87.10 12.33 o 3 11 0 723.73 793.18 25.27 o 4 11 0 49.49 36.70 13.39 o 5 11 0 775.53 800.95 29.23 o 6 11 0 10.49 1.60 16.71 o 7 11 0 100.18 116.98 20.58 o 8 11 0 119.01 79.07 20.76 o 9 11 0 310.42 313.19 26.16 o 10 11 0 705.17 821.04 40.22 o 11 11 0 1135.78 1027.01 44.44 o 12 11 0 4.39 -22.21 22.21 o 13 11 0 1289.00 1241.79 82.73 o 0 12 0 148.83 169.70 20.28 o 1 12 0 238.92 262.17 17.33 o 2 12 0 1804.97 1913.95 44.36 o 3 12 0 647.51 653.55 29.20 o 4 12 0 1854.89 1863.57 53.59 o 5 12 0 136.10 158.66 23.75 o 6 12 0 589.91 612.71 32.01 o 7 12 0 1598.46 1655.10 47.05 o 8 12 0 6.72 11.82 20.76 o 9 12 0 627.63 570.88 40.13 o 10 12 0 19.28 -11.33 20.04 o 11 12 0 307.39 239.44 41.93 o 1 13 0 230.23 247.80 24.04 o 2 13 0 209.66 169.29 19.41 o 3 13 0 1015.57 1066.07 41.12 o 4 13 0 412.39 398.74 27.53 o 5 13 0 1789.66 1864.18 54.14 o 6 13 0 531.99 591.27 38.88 o 7 13 0 1729.97 1898.58 62.16 o 8 13 0 52.48 45.20 40.59 o 0 14 0 620.15 658.22 68.08 o 1 14 0 14.72 12.26 31.98 o 2 14 0 6.37 -31.02 57.40 o -21 1 1 505.23 498.31 39.24 o -20 1 1 223.83 316.78 29.41 o -19 1 1 671.60 741.62 38.10 o -18 1 1 567.13 576.07 33.03 o -17 1 1 0.96 2.06 16.69 o -16 1 1 506.75 536.35 27.73 o -15 1 1 1198.94 1141.15 26.10 o -14 1 1 400.54 414.53 16.39 o -13 1 1 2651.14 2632.28 30.33 o -12 1 1 1874.69 1903.52 25.34 o -11 1 1 26.59 23.71 5.96 o -10 1 1 10442.26 10235.97 79.88 o -9 1 1 155.67 200.73 7.17 o -8 1 1 7.57 7.75 4.69 o -7 1 1 975.12 1022.39 13.31 o -6 1 1 23.91 41.97 4.67 o -5 1 1 238.10 289.35 7.00 o -4 1 1 6392.37 6623.63 51.29 o -3 1 1 58.94 94.69 5.71 o -2 1 1 10675.73 11525.21 79.79 o -1 1 1 37046.55 38503.66 313.99 o 0 1 1 34997.20 35758.02 228.94 o 1 1 1 38338.74 39202.44 296.57 o 2 1 1 4733.19 5264.34 36.87 o 3 1 1 10.67 24.92 3.56 o 4 1 1 2229.56 2285.36 19.45 o 5 1 1 23.08 33.13 3.90 o 6 1 1 1574.11 1591.16 15.59 o 7 1 1 168.77 118.75 6.90 o 8 1 1 1180.27 1056.39 13.28 o 9 1 1 9958.34 9462.04 69.55 o 10 1 1 209.73 219.24 7.65 o 11 1 1 8094.77 8038.37 65.59 o 12 1 1 547.63 545.76 12.87 o 13 1 1 2711.45 2752.04 38.76 o 14 1 1 25.95 36.17 10.96 o 15 1 1 1094.06 1120.11 33.29 o 16 1 1 283.01 353.15 38.87 o 17 1 1 834.17 919.14 39.54 o 18 1 1 1.32 49.28 23.56 o 19 1 1 42.38 92.84 37.17 o 20 1 1 58.47 121.80 27.52 o -21 2 1 87.97 137.55 34.92 o -20 2 1 1007.07 1021.05 50.69 o -19 2 1 22.70 64.91 22.75 o -18 2 1 36.94 33.89 21.11 o -17 2 1 37.08 41.41 18.56 o -16 2 1 1343.80 1386.82 30.35 o -15 2 1 946.61 904.55 35.04 o -14 2 1 24.44 15.50 10.54 o -13 2 1 130.79 132.41 12.65 o -12 2 1 1163.02 1136.08 19.87 o -11 2 1 1203.95 1073.49 15.50 o -10 2 1 162.90 206.90 7.62 o -9 2 1 3755.22 3584.24 33.62 o -8 2 1 8741.05 8829.02 70.65 o -7 2 1 12.05 54.49 4.46 o -6 2 1 18856.75 18890.19 140.87 o -5 2 1 15023.73 14792.42 118.62 o -4 2 1 2523.58 2835.39 31.79 o -3 2 1 13212.04 14260.42 108.91 o -2 2 1 190.73 202.45 6.01 o -1 2 1 301.20 402.13 5.92 o 0 2 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3870.40 3578.62 41.30 o -7 3 1 8416.17 8540.32 81.21 o -6 3 1 16247.26 16770.20 126.17 o -5 3 1 10096.93 10006.65 75.12 o -4 3 1 1005.63 1151.86 13.83 o -3 3 1 1383.22 1537.31 14.29 o -2 3 1 9162.83 9569.77 63.80 o -1 3 1 6497.08 6661.61 49.18 o 0 3 1 514.19 455.70 7.80 o 1 3 1 1620.85 1901.10 16.18 o 2 3 1 22658.11 23557.93 158.88 o 3 3 1 1452.01 1493.79 22.19 o 4 3 1 9427.84 9709.44 68.62 o 5 3 1 11894.82 12369.97 98.51 o 6 3 1 2336.34 2477.41 29.35 o 7 3 1 568.42 541.62 14.67 o 8 3 1 1703.43 1790.91 25.52 o 9 3 1 5.67 7.98 8.68 o 10 3 1 104.16 109.07 10.42 o 11 3 1 904.04 840.51 21.08 o 12 3 1 3409.83 3416.77 44.87 o 13 3 1 4522.45 4383.08 54.21 o 14 3 1 249.86 248.74 17.24 o 15 3 1 3823.10 3759.52 54.22 o 16 3 1 31.48 39.58 15.45 o 17 3 1 2712.88 2618.12 66.90 o 18 3 1 59.18 93.33 24.29 o 19 3 1 2137.62 2300.07 75.52 o 20 3 1 388.68 417.43 36.28 o -20 4 1 397.28 442.14 36.96 o -19 4 1 29.86 63.11 31.04 o -18 4 1 54.12 53.34 20.18 o -17 4 1 1614.14 1718.02 38.15 o -16 4 1 190.75 188.04 17.85 o -15 4 1 1174.36 1194.00 29.57 o -14 4 1 426.46 373.28 17.64 o -13 4 1 1180.93 1142.00 27.01 o -12 4 1 146.86 155.08 13.35 o -11 4 1 7.83 15.29 10.00 o -10 4 1 487.63 465.27 16.54 o -9 4 1 29.69 18.60 8.88 o -8 4 1 7005.70 7263.79 72.85 o -7 4 1 4405.38 4487.15 48.71 o -6 4 1 2829.75 2760.49 27.66 o -5 4 1 265.21 286.51 7.67 o -4 4 1 3.73 3.79 4.03 o -3 4 1 1376.72 1279.33 13.53 o -2 4 1 23.25 31.57 4.26 o -1 4 1 261.43 230.21 6.07 o 0 4 1 7117.41 7466.08 53.18 o 1 4 1 3185.13 3579.89 27.08 o 2 4 1 48.67 49.97 4.58 o 3 4 1 285.05 329.16 7.73 o 4 4 1 412.10 354.36 8.23 o 5 4 1 145.70 151.80 5.91 o 6 4 1 1526.29 1574.60 22.85 o 7 4 1 3768.88 4047.28 43.76 o 8 4 1 310.90 367.04 13.35 o 9 4 1 2869.55 2735.33 35.12 o 10 4 1 130.66 140.07 11.18 o 11 4 1 2775.57 2500.31 36.78 o 12 4 1 290.26 236.70 14.98 o 13 4 1 1262.87 1305.28 30.44 o 14 4 1 72.66 82.56 14.82 o 15 4 1 1.73 2.95 13.49 o 16 4 1 852.15 897.53 29.41 o 17 4 1 148.62 127.75 18.93 o 18 4 1 911.40 972.60 40.81 o 19 4 1 14.93 -18.50 39.24 o 20 4 1 635.67 673.69 62.05 o -20 5 1 1568.29 1544.13 106.87 o -19 5 1 849.39 847.14 49.89 o -18 5 1 752.12 740.77 35.67 o -17 5 1 64.55 78.10 25.82 o -16 5 1 1059.00 987.33 30.48 o -15 5 1 254.11 242.08 18.61 o -14 5 1 2478.73 2363.61 42.47 o -13 5 1 719.30 641.42 21.93 o -12 5 1 22.06 28.44 11.73 o -11 5 1 4.54 1.76 10.45 o -10 5 1 63.32 114.73 11.50 o -9 5 1 1.45 -4.55 8.72 o -8 5 1 5513.33 5680.58 60.78 o -7 5 1 185.89 245.91 9.44 o -6 5 1 10263.29 9849.47 78.76 o -5 5 1 5692.86 5700.58 47.02 o -4 5 1 9784.26 9877.28 72.11 o -3 5 1 249.54 358.17 8.00 o -2 5 1 3262.50 3495.05 28.46 o -1 5 1 7667.63 8596.37 56.35 o 0 5 1 1019.56 926.21 11.92 o 1 5 1 15.30 9.65 4.27 o 2 5 1 180.89 111.96 5.60 o 3 5 1 12334.94 12732.83 93.24 o 4 5 1 3932.18 3897.45 32.38 o 5 5 1 17377.74 16443.43 115.09 o 6 5 1 646.64 635.28 13.02 o 7 5 1 12438.84 12092.09 109.17 o 8 5 1 48.61 59.55 9.51 o 9 5 1 1264.04 1384.26 24.95 o 10 5 1 983.33 945.93 22.32 o 11 5 1 2396.30 2472.24 40.14 o 12 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