#------------------------------------------------------------------------------ #$Date: 2021-09-29 05:06:19 +0300 (Wed, 29 Sep 2021) $ #$Revision: 269359 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/24/2022466.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_2022466 _cell_angle_alpha 90.000 _cell_angle_beta 105.828 _cell_angle_gamma 90.000 _cell_length_a 13.7780 _cell_length_b 11.4050 _cell_length_c 10.4020 _exptl_crystal_F_000 720.00 _reflns_d_resolution_high 0.7704 _cod_data_source_file ky32094sup5.hkl _cod_data_source_block 4 _shelx_title ' 2D1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 190.75 _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 3 0 0 1796.43 1706.09 43.52 o 4 0 0 15549.18 15373.76 284.91 o 5 0 0 983.93 821.61 29.84 o 6 0 0 5138.20 5138.78 163.70 o 7 0 0 322.47 204.57 18.65 o 8 0 0 1780.10 1847.14 34.96 o 9 0 0 7229.31 7166.22 107.20 o 10 0 0 43.16 45.96 7.75 o 11 0 0 157.79 145.64 8.99 o 12 0 0 1182.86 1305.48 35.14 o 13 0 0 2930.42 3037.32 60.92 o 14 0 0 1530.17 1646.03 34.17 o 15 0 0 1140.55 1129.03 29.58 o 16 0 0 96.50 92.93 22.50 o 17 0 0 11.61 -1.85 20.35 o 2 1 0 4755.12 3972.70 735.38 o 3 1 0 295.13 304.00 5.94 o 4 1 0 1241.83 1282.24 26.73 o 5 1 0 864.07 843.77 12.80 o 6 1 0 2134.32 2189.83 28.62 o 7 1 0 119.90 132.97 6.70 o 8 1 0 293.26 286.63 7.83 o 9 1 0 36.37 32.97 5.29 o 10 1 0 36.62 39.65 5.96 o 11 1 0 64.21 69.39 6.48 o 12 1 0 184.52 177.53 7.00 o 13 1 0 1826.55 1858.19 44.22 o 14 1 0 3.83 7.47 9.50 o 15 1 0 324.99 341.29 16.23 o 16 1 0 16.17 16.31 8.33 o 17 1 0 32.93 51.81 24.72 o 0 2 0 3559.10 3036.95 590.59 o 1 2 0 6588.23 6360.76 82.50 o 2 2 0 4523.52 4597.89 96.32 o 3 2 0 11827.72 12046.01 144.46 o 4 2 0 9978.56 9542.68 173.45 o 5 2 0 7201.30 6925.11 85.04 o 6 2 0 169.60 192.07 6.19 o 7 2 0 364.10 379.80 10.24 o 8 2 0 4087.41 3950.54 63.26 o 9 2 0 4932.62 5009.42 60.16 o 10 2 0 2695.77 2764.01 58.99 o 11 2 0 258.93 287.18 11.34 o 12 2 0 272.28 261.98 13.98 o 13 2 0 741.35 771.89 23.60 o 14 2 0 1448.84 1579.25 24.47 o 15 2 0 20.50 23.73 13.69 o 16 2 0 264.69 232.84 10.23 o 17 2 0 1030.32 942.45 35.62 o 1 3 0 2545.36 2572.97 26.79 o 2 3 0 2339.21 2288.43 27.47 o 3 3 0 3937.77 3958.47 74.51 o 4 3 0 714.57 770.09 12.76 o 5 3 0 392.72 445.08 7.42 o 6 3 0 1286.63 1255.25 23.97 o 7 3 0 182.31 155.20 7.89 o 8 3 0 758.67 758.71 13.95 o 9 3 0 162.62 168.33 15.92 o 10 3 0 2682.29 2693.21 36.25 o 11 3 0 912.08 898.69 33.05 o 12 3 0 7.45 9.49 6.64 o 13 3 0 0.05 11.67 7.81 o 14 3 0 30.94 28.92 8.02 o 15 3 0 169.02 163.93 8.64 o 16 3 0 8.63 9.86 6.51 o 0 4 0 1334.74 1446.32 19.75 o 1 4 0 13843.77 13496.93 141.61 o 2 4 0 117.44 141.97 3.49 o 3 4 0 124.90 103.90 3.52 o 4 4 0 3542.90 3407.25 42.41 o 5 4 0 15723.35 16629.44 197.19 o 6 4 0 130.29 121.26 4.97 o 7 4 0 99.31 138.56 10.63 o 8 4 0 5233.59 5059.72 65.70 o 9 4 0 1732.00 1759.65 23.90 o 10 4 0 1679.53 1702.69 25.05 o 11 4 0 14.64 9.73 15.83 o 12 4 0 285.72 286.75 8.77 o 13 4 0 860.07 904.61 17.05 o 14 4 0 696.56 728.93 15.20 o 15 4 0 12.26 -6.48 7.04 o 16 4 0 1.94 10.05 8.25 o 1 5 0 3306.75 3261.36 36.81 o 2 5 0 1341.61 1150.37 14.92 o 3 5 0 164.55 260.04 5.23 o 4 5 0 4226.05 4195.87 52.02 o 5 5 0 3717.44 3715.85 44.33 o 6 5 0 411.86 381.38 7.18 o 7 5 0 3035.95 3022.84 46.94 o 8 5 0 655.58 656.39 12.59 o 9 5 0 856.63 865.47 13.86 o 10 5 0 900.39 901.40 17.56 o 11 5 0 965.44 998.36 17.02 o 12 5 0 55.01 37.36 9.94 o 13 5 0 546.88 535.36 12.71 o 14 5 0 813.46 805.58 16.39 o 15 5 0 45.23 42.54 6.63 o 16 5 0 537.61 497.17 26.50 o 0 6 0 3995.23 3673.15 85.94 o 1 6 0 40.99 43.44 4.76 o 2 6 0 4030.76 4242.37 49.43 o 3 6 0 619.44 612.27 11.23 o 4 6 0 2007.33 1964.63 30.02 o 5 6 0 662.76 639.95 10.84 o 6 6 0 947.96 984.86 20.52 o 7 6 0 825.90 822.54 12.59 o 8 6 0 10.10 17.36 3.83 o 9 6 0 1946.29 2006.44 26.62 o 10 6 0 44.33 30.82 5.97 o 11 6 0 258.23 239.39 8.46 o 12 6 0 712.82 688.94 14.91 o 13 6 0 265.20 293.49 17.62 o 14 6 0 163.01 174.03 12.13 o 15 6 0 77.99 76.03 8.57 o 1 7 0 6941.70 7154.50 92.56 o 2 7 0 3277.98 3151.80 40.42 o 3 7 0 4125.62 3937.33 59.88 o 4 7 0 127.56 118.67 8.55 o 5 7 0 8.11 18.07 4.34 o 6 7 0 2822.05 2745.44 37.68 o 7 7 0 2968.72 3053.16 38.98 o 8 7 0 1365.75 1400.94 31.12 o 9 7 0 54.71 47.32 5.66 o 10 7 0 1549.93 1519.62 32.58 o 11 7 0 763.27 749.14 13.15 o 12 7 0 536.84 538.78 20.25 o 13 7 0 8.24 -2.00 7.29 o 14 7 0 15.45 14.32 7.92 o 15 7 0 978.05 1025.12 35.74 o 0 8 0 2840.47 2851.48 51.20 o 1 8 0 10.49 13.02 4.16 o 2 8 0 15.86 19.92 4.57 o 3 8 0 93.24 92.51 8.30 o 4 8 0 822.65 822.71 18.97 o 5 8 0 58.26 72.32 7.11 o 6 8 0 199.25 211.20 5.58 o 7 8 0 0.79 3.68 5.12 o 8 8 0 603.01 565.25 18.10 o 9 8 0 518.30 518.97 12.27 o 10 8 0 162.57 159.44 8.37 o 11 8 0 0.23 2.29 7.88 o 12 8 0 116.40 100.61 5.31 o 13 8 0 174.90 188.33 15.80 o 14 8 0 32.14 24.01 10.66 o 1 9 0 3538.40 3515.91 68.33 o 2 9 0 2976.55 2939.26 42.06 o 3 9 0 3371.94 3352.57 46.53 o 4 9 0 41.29 42.53 10.95 o 5 9 0 95.99 108.11 9.27 o 6 9 0 3810.78 3995.25 86.49 o 7 9 0 3327.29 3310.36 54.20 o 8 9 0 1428.60 1352.23 25.42 o 9 9 0 22.40 8.23 5.31 o 10 9 0 1119.11 1166.05 22.26 o 11 9 0 1377.21 1418.99 32.38 o 12 9 0 1569.93 1507.80 52.29 o 13 9 0 116.51 88.42 10.42 o 0 10 0 1478.84 1445.76 70.84 o 1 10 0 545.15 512.00 11.48 o 2 10 0 357.09 355.27 16.80 o 3 10 0 4.09 14.82 6.88 o 4 10 0 5.03 14.05 7.14 o 5 10 0 330.70 315.09 12.06 o 6 10 0 8.87 8.90 8.62 o 7 10 0 267.10 277.57 11.99 o 8 10 0 558.51 551.76 17.74 o 9 10 0 132.75 143.64 16.80 o 10 10 0 420.09 386.78 10.14 o 11 10 0 52.12 34.23 6.56 o 12 10 0 59.03 39.98 13.25 o 1 11 0 1024.23 1019.47 18.41 o 2 11 0 6502.53 6565.05 90.61 o 3 11 0 801.47 879.34 19.83 o 4 11 0 1032.88 1093.60 48.99 o 5 11 0 1133.55 1131.59 24.51 o 6 11 0 1104.80 1158.86 25.20 o 7 11 0 1574.92 1629.11 34.94 o 8 11 0 116.65 139.42 11.35 o 9 11 0 97.15 82.46 9.52 o 10 11 0 555.72 573.25 19.48 o 11 11 0 1719.11 1749.63 47.60 o 0 12 0 250.28 223.94 15.74 o 1 12 0 22.74 18.42 4.83 o 2 12 0 813.70 828.41 19.26 o 3 12 0 62.57 49.14 8.24 o 4 12 0 107.17 91.22 9.59 o 5 12 0 3.32 1.29 7.89 o 6 12 0 5.62 6.53 9.46 o 7 12 0 97.41 96.60 10.79 o 8 12 0 242.31 226.22 20.79 o 9 12 0 44.90 27.47 11.06 o 10 12 0 149.18 174.20 15.98 o 1 13 0 567.92 562.92 16.05 o 2 13 0 2625.25 2690.25 42.83 o 3 13 0 1866.52 1892.81 41.27 o 4 13 0 57.91 54.71 10.77 o 5 13 0 519.87 558.94 43.37 o 6 13 0 1174.98 1127.12 29.62 o 7 13 0 676.15 677.63 23.50 o 8 13 0 249.34 225.72 15.53 o 0 14 0 6.20 19.64 10.52 o 1 14 0 458.68 409.52 16.16 o 2 14 0 9.93 15.94 14.95 o 3 14 0 12.77 14.27 8.56 o 4 14 0 6.53 6.30 11.12 o 5 14 0 144.31 136.85 11.51 o -17 1 1 99.09 89.84 16.47 o -16 1 1 610.36 592.30 16.12 o -15 1 1 135.96 151.67 9.00 o -14 1 1 116.70 124.58 7.63 o -13 1 1 8.96 20.76 10.62 o -12 1 1 4377.32 4452.36 77.84 o -11 1 1 2113.03 2158.37 38.19 o -10 1 1 636.73 642.29 13.14 o -9 1 1 1432.88 1438.44 27.74 o -8 1 1 2597.47 2360.42 35.82 o -7 1 1 9266.99 9197.47 123.98 o -6 1 1 12111.31 12280.03 151.12 o -5 1 1 4451.27 4374.31 51.49 o -4 1 1 9318.50 8900.63 225.00 o -3 1 1 36387.28 37102.73 910.57 o -2 1 1 2508.65 2371.36 95.05 o 1 1 1 5398.61 5429.81 122.40 o 2 1 1 6553.02 6425.49 68.26 o 3 1 1 7674.06 7447.52 84.41 o 4 1 1 1448.09 1435.08 20.12 o 5 1 1 2732.89 2602.88 35.90 o 6 1 1 10636.43 10343.48 135.26 o 7 1 1 2206.15 2041.34 28.09 o 8 1 1 15.76 28.67 7.04 o 9 1 1 2357.00 2341.09 42.40 o 10 1 1 3610.06 3652.61 43.88 o 11 1 1 1364.71 1393.29 22.04 o 12 1 1 1617.92 1734.98 27.05 o 13 1 1 584.55 592.39 12.22 o 14 1 1 1714.87 1775.22 27.89 o 15 1 1 2494.63 2631.98 48.91 o 16 1 1 205.61 194.26 13.85 o -17 2 1 119.85 114.17 13.66 o -16 2 1 468.36 402.24 12.94 o -15 2 1 598.70 618.71 17.34 o -14 2 1 91.17 91.68 9.26 o -13 2 1 172.96 195.22 9.16 o -12 2 1 136.50 121.84 8.29 o -11 2 1 343.60 396.65 10.71 o -10 2 1 127.67 125.80 7.35 o -9 2 1 1594.87 1628.38 50.02 o -8 2 1 2853.11 3052.10 39.90 o -7 2 1 0.05 -5.82 5.82 o -6 2 1 236.01 172.31 5.59 o -5 2 1 1228.92 1213.91 22.58 o -4 2 1 6200.08 6274.00 72.16 o -3 2 1 9040.41 9315.90 192.23 o -2 2 1 3469.18 3511.62 48.43 o -1 2 1 6387.85 6467.69 146.03 o 0 2 1 4828.24 4648.99 102.03 o 1 2 1 7498.72 7481.29 138.77 o 2 2 1 16145.91 16507.78 252.03 o 3 2 1 1929.64 1837.40 21.91 o 4 2 1 46.40 64.17 3.18 o 5 2 1 5.67 -1.87 3.89 o 6 2 1 50.80 67.19 9.35 o 7 2 1 6380.17 6566.10 81.97 o 8 2 1 2.66 -1.28 4.90 o 9 2 1 2199.61 2104.54 42.72 o 10 2 1 666.85 656.28 12.51 o 11 2 1 5.51 5.77 6.66 o 12 2 1 125.27 125.30 7.48 o 13 2 1 29.38 28.11 7.21 o 14 2 1 26.62 25.68 6.42 o 15 2 1 242.20 248.12 9.05 o 16 2 1 3.74 -6.61 10.03 o -17 3 1 1343.92 1267.17 42.57 o -16 3 1 589.09 592.19 17.76 o -15 3 1 224.89 212.76 17.05 o -14 3 1 255.71 270.80 11.60 o -13 3 1 1366.80 1326.45 24.91 o -12 3 1 182.05 216.80 14.01 o -11 3 1 5015.79 5053.34 109.88 o -10 3 1 17.42 18.42 9.12 o -9 3 1 306.44 316.57 12.89 o -8 3 1 3532.53 3538.00 51.58 o -7 3 1 6059.26 5941.81 81.38 o -6 3 1 74.57 51.52 4.67 o -5 3 1 1348.02 1378.62 32.59 o -4 3 1 11699.43 12014.21 159.18 o -3 3 1 3037.97 2955.73 34.76 o -2 3 1 21871.40 22251.80 245.59 o -1 3 1 4242.24 4400.36 71.88 o 0 3 1 8681.81 8521.46 116.98 o 1 3 1 12869.13 12755.36 141.51 o 2 3 1 6838.00 6475.30 79.04 o 3 3 1 98.80 101.19 5.91 o 4 3 1 1.55 2.15 5.23 o 5 3 1 14984.33 15089.61 159.15 o 6 3 1 1758.54 1604.07 20.57 o 7 3 1 6848.77 6784.20 78.68 o 8 3 1 32.08 29.95 4.83 o 9 3 1 1881.98 1928.93 24.49 o 10 3 1 887.14 887.04 14.16 o 11 3 1 2278.61 2340.47 31.10 o 12 3 1 62.90 59.14 5.54 o 13 3 1 22.06 23.09 5.54 o 14 3 1 1666.66 1790.02 26.60 o 15 3 1 20.97 25.03 5.82 o 16 3 1 72.48 79.00 11.59 o -16 4 1 22.22 23.75 7.41 o -15 4 1 31.91 30.67 7.00 o -14 4 1 789.46 771.38 23.71 o -13 4 1 774.75 764.63 16.80 o -12 4 1 281.38 277.64 11.42 o -11 4 1 266.64 267.05 10.41 o -10 4 1 2823.23 2904.69 42.85 o -9 4 1 64.12 54.87 6.85 o -8 4 1 1715.22 1731.03 45.58 o -7 4 1 28.72 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o -4 5 1 20.47 53.17 2.81 o -3 5 1 1653.22 1509.33 18.87 o -2 5 1 8486.00 8589.70 91.33 o -1 5 1 641.62 660.29 8.38 o 0 5 1 6021.70 6005.64 62.06 o 1 5 1 2877.83 2749.77 53.01 o 2 5 1 4622.34 4591.27 69.97 o 3 5 1 1479.05 1491.26 18.52 o 4 5 1 975.03 1023.97 15.75 o 5 5 1 918.54 860.09 23.56 o 6 5 1 2483.62 2449.65 32.84 o 7 5 1 436.56 461.51 13.67 o 8 5 1 15.45 16.13 4.36 o 9 5 1 500.96 487.88 11.12 o 10 5 1 2148.84 2132.23 52.44 o 11 5 1 1030.19 1012.66 18.66 o 12 5 1 9.66 8.09 5.08 o 13 5 1 245.71 244.64 11.26 o 14 5 1 314.93 313.19 16.72 o 15 5 1 506.90 502.47 14.79 o -16 6 1 70.53 78.91 12.40 o -15 6 1 67.93 68.52 10.61 o -14 6 1 776.32 829.27 22.79 o -13 6 1 441.37 402.89 11.87 o -12 6 1 748.53 716.69 22.80 o -11 6 1 217.00 195.21 9.35 o -10 6 1 4960.64 5040.34 72.43 o -9 6 1 745.16 711.57 19.85 o -8 6 1 534.68 520.12 9.93 o -7 6 1 399.75 383.02 8.29 o -6 6 1 2928.99 3020.38 33.24 o -5 6 1 3442.79 3266.07 36.79 o -4 6 1 1815.49 1803.08 23.40 o -3 6 1 1088.79 1231.19 16.37 o -2 6 1 3414.11 3508.63 39.57 o -1 6 1 4144.09 3824.65 39.50 o 0 6 1 603.19 553.04 7.68 o 1 6 1 6357.07 6506.43 84.01 o 2 6 1 111.88 64.67 3.24 o 3 6 1 1447.46 1331.35 17.39 o 4 6 1 6804.62 6817.10 78.64 o 5 6 1 951.89 978.05 18.40 o 6 6 1 720.23 758.68 16.59 o 7 6 1 245.64 233.52 14.63 o 8 6 1 3191.68 3282.35 40.43 o 9 6 1 235.54 236.82 8.41 o 10 6 1 596.27 614.46 13.83 o 11 6 1 61.25 68.09 10.35 o 12 6 1 962.28 984.73 33.78 o 13 6 1 382.97 409.64 12.65 o 14 6 1 305.54 298.43 19.37 o 15 6 1 238.75 245.47 16.59 o -15 7 1 297.85 273.94 13.40 o -14 7 1 0.01 7.02 10.24 o -13 7 1 10.64 7.26 6.04 o -12 7 1 3532.03 3513.39 49.40 o -11 7 1 9.00 -0.04 6.65 o -10 7 1 363.89 334.29 9.81 o -9 7 1 46.34 44.40 5.64 o -8 7 1 465.10 458.23 9.36 o -7 7 1 644.59 656.88 10.94 o -6 7 1 1698.89 1741.46 23.44 o -5 7 1 591.76 575.05 20.90 o -4 7 1 24.22 23.98 4.87 o -3 7 1 5252.25 5262.22 58.50 o -2 7 1 242.65 218.45 5.81 o -1 7 1 475.04 484.18 7.00 o 0 7 1 4.47 7.65 2.83 o 1 7 1 1302.14 1259.83 30.56 o 2 7 1 506.83 499.68 9.40 o 3 7 1 2017.95 2036.68 27.32 o 4 7 1 8.02 12.89 4.53 o 5 7 1 55.83 58.81 7.43 o 6 7 1 3630.46 3658.49 59.19 o 7 7 1 29.30 32.23 6.52 o 8 7 1 0.96 4.35 10.24 o 9 7 1 10.16 12.29 6.85 o 10 7 1 373.26 413.66 8.39 o 11 7 1 36.74 46.19 11.61 o 12 7 1 402.42 413.39 11.17 o 13 7 1 370.67 325.42 11.40 o 14 7 1 21.56 23.93 9.83 o -14 8 1 13.84 7.10 6.72 o -13 8 1 602.15 607.47 14.76 o -12 8 1 118.88 133.98 9.29 o -11 8 1 1579.03 1626.80 24.59 o -10 8 1 568.64 571.71 14.73 o -9 8 1 2186.89 2271.28 30.90 o -8 8 1 12.56 15.02 5.05 o -7 8 1 21.08 22.49 5.00 o -6 8 1 4144.74 4094.53 55.25 o -5 8 1 3710.87 3816.03 63.19 o -4 8 1 2386.33 2350.40 33.07 o -3 8 1 23.15 31.87 7.52 o -2 8 1 1479.69 1425.85 18.45 o -1 8 1 858.41 813.58 13.46 o 0 8 1 8398.94 8240.56 85.65 o 1 8 1 259.37 277.73 6.41 o 2 8 1 69.00 84.38 4.00 o 3 8 1 5441.39 5367.35 81.69 o 4 8 1 3912.42 4137.03 54.15 o 5 8 1 833.17 858.35 14.80 o 6 8 1 156.02 177.28 6.37 o 7 8 1 5132.80 5306.50 70.75 o 8 8 1 1792.74 1768.03 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