#------------------------------------------------------------------------------ #$Date: 2023-10-10 05:19:25 +0300 (Tue, 10 Oct 2023) $ #$Revision: 286864 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/28/2022895.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_2022895 _cell_angle_alpha 90.000 _cell_angle_beta 95.421 _cell_angle_gamma 90.000 _cell_length_a 7.1339 _cell_length_b 18.2199 _cell_length_c 9.1517 _exptl_crystal_F_000 528.00 _reflns_d_resolution_high 0.7698 _cod_data_source_file lo5093KA1018_0m_def-res_1_1sup9.hkl _cod_data_source_block KA1018_0m_def-res_1_1 _shelx_title ' KA1018_0m_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 112.40 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 1656.22 1562.89 31.55 o 4 0 0 2439.98 2613.23 66.73 o 6 0 0 0.73 3.96 0.47 o 8 0 0 42.82 44.62 1.62 o 1 1 0 1247.53 1228.46 17.25 o 2 1 0 412.01 390.83 5.71 o 3 1 0 374.26 412.87 5.18 o 4 1 0 464.89 501.16 6.57 o 5 1 0 1.31 0.84 0.14 o 6 1 0 219.11 217.71 2.80 o 7 1 0 19.84 20.95 0.60 o 8 1 0 11.88 13.52 0.71 o 9 1 0 37.17 46.98 1.46 o 0 2 0 267.28 239.36 9.89 o 1 2 0 1488.47 1402.27 28.71 o 2 2 0 100.99 76.62 0.82 o 3 2 0 2549.67 2589.28 65.96 o 4 2 0 106.13 100.84 1.38 o 5 2 0 129.45 115.67 1.62 o 6 2 0 286.47 294.41 3.69 o 7 2 0 37.85 35.40 0.80 o 8 2 0 21.50 19.57 0.64 o 9 2 0 12.85 17.70 0.90 o 1 3 0 387.66 343.47 3.65 o 2 3 0 2702.31 2830.37 40.03 o 3 3 0 2026.13 2026.12 51.75 o 4 3 0 19.68 15.14 0.43 o 5 3 0 116.59 111.84 1.58 o 6 3 0 94.77 102.65 1.54 o 7 3 0 125.70 107.22 1.87 o 8 3 0 13.94 11.41 0.69 o 9 3 0 89.60 104.79 2.05 o 1 4 0 25.29 23.62 0.44 o 2 4 0 1601.74 1510.28 38.58 o 3 4 0 293.88 261.07 2.86 o 4 4 0 253.39 311.37 3.80 o 5 4 0 1032.04 1017.02 11.85 o 6 4 0 15.82 15.64 0.58 o 7 4 0 2.16 3.20 0.36 o 8 4 0 19.26 21.35 0.76 o 9 4 0 206.48 229.23 3.64 o 1 5 0 5.40 5.64 0.29 o 2 5 0 133.38 130.67 1.67 o 3 5 0 1100.98 1053.85 12.14 o 4 5 0 0.74 0.96 0.14 o 5 5 0 0.04 1.72 0.25 o 6 5 0 1126.14 1127.32 13.17 o 7 5 0 6.57 6.29 0.43 o 8 5 0 2.25 2.65 0.41 o 9 5 0 10.12 13.50 0.88 o 0 6 0 2.51 1.37 0.29 o 1 6 0 1122.53 1057.32 15.74 o 2 6 0 1633.34 1598.57 28.94 o 3 6 0 55.02 67.34 0.92 o 4 6 0 382.74 450.01 4.54 o 5 6 0 79.68 74.65 1.23 o 6 6 0 1518.14 1421.13 16.52 o 7 6 0 79.44 72.37 1.34 o 8 6 0 4.96 8.11 0.57 o 1 7 0 2.27 1.42 0.20 o 2 7 0 814.65 800.10 10.42 o 3 7 0 85.57 101.82 1.42 o 4 7 0 0.78 0.10 0.16 o 5 7 0 9.46 13.25 0.64 o 6 7 0 71.66 78.01 1.37 o 7 7 0 145.34 137.42 2.10 o 8 7 0 194.08 172.93 2.89 o 0 8 0 288.82 288.55 5.63 o 1 8 0 1397.66 1331.31 17.17 o 2 8 0 1.17 -0.18 0.17 o 3 8 0 115.83 138.40 2.09 o 4 8 0 35.30 34.23 0.50 o 5 8 0 89.32 88.95 1.13 o 6 8 0 427.40 405.11 5.09 o 7 8 0 15.11 13.07 0.67 o 8 8 0 5.00 6.78 0.58 o 1 9 0 0.41 1.15 0.26 o 2 9 0 57.70 71.14 1.27 o 3 9 0 132.15 132.03 2.04 o 4 9 0 32.38 28.02 0.48 o 5 9 0 173.46 174.23 2.14 o 6 9 0 102.78 104.26 2.55 o 7 9 0 224.40 210.03 3.32 o 8 9 0 2.65 3.14 0.87 o 0 10 0 120.10 112.69 2.60 o 1 10 0 106.09 102.94 3.11 o 2 10 0 214.57 237.75 3.98 o 3 10 0 53.69 63.11 1.21 o 4 10 0 180.22 169.15 1.94 o 5 10 0 96.42 94.97 1.35 o 6 10 0 11.54 10.61 0.68 o 7 10 0 74.27 78.33 1.69 o 8 10 0 156.51 162.39 3.31 o 1 11 0 1391.81 1358.78 20.40 o 2 11 0 624.20 635.66 8.51 o 3 11 0 327.18 328.93 4.63 o 4 11 0 28.42 27.52 0.60 o 5 11 0 501.85 490.75 5.49 o 6 11 0 7.03 6.94 0.56 o 7 11 0 64.63 63.29 1.70 o 8 11 0 2.00 1.29 0.93 o 0 12 0 668.43 687.08 13.02 o 1 12 0 1302.04 1267.36 18.80 o 2 12 0 1169.18 1214.99 15.89 o 3 12 0 98.80 85.72 1.59 o 4 12 0 5.34 6.14 0.44 o 5 12 0 199.59 201.72 2.23 o 6 12 0 0.05 1.41 0.61 o 7 12 0 67.95 75.42 2.01 o 1 13 0 1.67 1.77 0.36 o 2 13 0 11.24 10.72 1.27 o 3 13 0 14.35 12.43 0.68 o 4 13 0 159.90 164.29 2.15 o 5 13 0 250.78 262.90 3.45 o 6 13 0 78.66 74.81 1.28 o 7 13 0 3.12 2.52 0.83 o 0 14 0 133.25 127.73 3.15 o 1 14 0 304.46 316.95 4.62 o 2 14 0 98.23 107.25 2.26 o 3 14 0 24.44 20.35 0.83 o 4 14 0 31.42 41.59 0.98 o 5 14 0 787.37 788.17 7.93 o 6 14 0 2.33 2.30 0.43 o 7 14 0 2.18 3.89 0.81 o 1 15 0 209.29 209.71 3.31 o 2 15 0 138.73 139.42 2.42 o 3 15 0 252.21 251.41 3.82 o 4 15 0 93.81 101.19 1.71 o 5 15 0 771.10 775.55 7.84 o 6 15 0 10.61 11.06 1.39 o 7 15 0 24.54 29.44 1.61 o 0 16 0 247.55 242.97 5.36 o 1 16 0 31.43 34.98 1.13 o 2 16 0 33.64 34.51 1.13 o 3 16 0 0.03 -0.03 0.43 o 4 16 0 14.08 18.75 0.86 o 5 16 0 14.87 11.98 0.63 o 6 16 0 22.08 26.50 1.07 o 1 17 0 172.63 178.34 5.65 o 2 17 0 76.58 78.81 2.03 o 3 17 0 45.23 47.96 1.63 o 4 17 0 1.65 1.95 0.54 o 5 17 0 146.08 158.53 2.53 o 6 17 0 0.79 1.62 0.52 o 0 18 0 879.50 897.22 24.53 o 1 18 0 681.01 680.69 13.47 o 2 18 0 88.75 85.71 2.63 o 3 18 0 9.39 8.45 0.70 o 4 18 0 150.79 140.77 2.55 o 5 18 0 715.63 713.33 11.44 o 1 19 0 27.33 28.92 2.05 o 2 19 0 15.40 18.30 1.54 o 3 19 0 0.71 -0.10 0.79 o 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15.86 o 3 1 1 5.01 3.58 0.16 o 4 1 1 974.71 946.69 8.62 o 5 1 1 1351.69 1256.07 13.21 o 6 1 1 659.82 648.00 6.99 o 7 1 1 1.21 1.27 0.28 o 8 1 1 107.83 115.30 1.85 o 9 1 1 252.40 280.32 4.28 o -9 2 1 130.70 142.38 2.46 o -8 2 1 22.01 14.39 0.80 o -7 2 1 218.48 215.39 2.84 o -6 2 1 96.53 101.43 1.49 o -5 2 1 136.03 146.19 3.15 o -4 2 1 4.31 11.50 0.58 o -3 2 1 145.02 178.77 2.59 o -2 2 1 1056.76 972.24 17.67 o -1 2 1 355.80 341.39 4.78 o 0 2 1 1676.11 1693.25 44.89 o 1 2 1 939.69 852.43 15.47 o 2 2 1 445.31 393.55 5.24 o 3 2 1 528.19 473.94 4.12 o 4 2 1 920.42 893.29 8.15 o 5 2 1 435.15 428.83 4.68 o 6 2 1 45.99 49.27 0.79 o 7 2 1 0.58 0.99 0.28 o 8 2 1 97.79 103.84 1.67 o 9 2 1 37.67 50.45 1.44 o -9 3 1 33.71 40.11 1.13 o -8 3 1 27.98 27.41 0.75 o -7 3 1 132.71 110.31 1.67 o -6 3 1 57.94 48.66 0.91 o -5 3 1 277.55 278.23 3.46 o -4 3 1 181.86 212.56 2.97 o -3 3 1 867.09 931.05 13.88 o -2 3 1 1.42 1.60 0.11 o -1 3 1 969.59 899.70 23.04 o 0 3 1 6.26 6.81 0.21 o 1 3 1 10674.84 12786.29 493.77 o 2 3 1 1941.44 1769.89 45.24 o 3 3 1 55.26 77.49 0.85 o 4 3 1 2.38 1.80 0.19 o 5 3 1 89.85 106.29 1.73 o 6 3 1 247.78 242.37 3.72 o 7 3 1 75.87 75.58 1.31 o 8 3 1 0.71 0.65 0.35 o 9 3 1 3.37 3.54 0.73 o -9 4 1 43.22 48.85 1.50 o -8 4 1 0.12 0.50 0.47 o -7 4 1 439.78 377.28 4.72 o -6 4 1 86.58 73.30 1.22 o -5 4 1 42.50 44.98 0.93 o -4 4 1 1.35 5.34 0.47 o -3 4 1 80.49 86.18 1.34 o -2 4 1 25.62 28.24 0.38 o -1 4 1 1406.07 1473.47 43.77 o 0 4 1 3494.48 3721.85 223.31 o 1 4 1 1432.28 1465.81 42.33 o 2 4 1 1614.82 1447.21 37.17 o 3 4 1 80.57 100.01 1.06 o 4 4 1 123.68 136.64 1.51 o 5 4 1 856.17 804.07 7.93 o 6 4 1 22.57 20.46 0.78 o 7 4 1 12.53 12.92 0.62 o 8 4 1 15.66 15.99 0.83 o -9 5 1 176.72 181.79 3.01 o -8 5 1 35.38 33.51 0.97 o -7 5 1 373.75 360.20 4.56 o -6 5 1 578.38 555.09 6.70 o -5 5 1 1771.05 1665.47 21.45 o -4 5 1 471.07 474.59 7.28 o -3 5 1 2.23 3.60 0.16 o -2 5 1 1.88 4.48 0.22 o -1 5 1 1.64 5.37 0.75 o 0 5 1 12632.74 13541.63 195.45 o 1 5 1 2888.93 3111.04 65.26 o 2 5 1 149.09 167.04 1.93 o 3 5 1 221.83 246.68 2.39 o 4 5 1 1294.10 1331.34 12.97 o 5 5 1 1710.37 1544.76 16.26 o 6 5 1 204.61 210.90 2.83 o 7 5 1 25.64 25.87 0.81 o 8 5 1 2.85 3.64 0.45 o -8 6 1 87.36 108.86 2.32 o -7 6 1 7.96 12.35 0.60 o -6 6 1 714.46 688.57 8.24 o -5 6 1 68.34 72.46 1.33 o -4 6 1 531.14 553.20 7.35 o -3 6 1 523.89 482.46 4.78 o -2 6 1 7.42 11.62 0.29 o -1 6 1 60.02 55.01 0.93 o 0 6 1 3901.18 4074.88 91.58 o 1 6 1 177.67 169.71 2.31 o 2 6 1 3141.70 3274.76 49.29 o 3 6 1 12.28 7.91 0.53 o 4 6 1 939.41 942.95 8.23 o 5 6 1 449.30 441.78 4.51 o 6 6 1 361.24 355.35 4.48 o 7 6 1 16.16 16.81 0.74 o 8 6 1 74.98 64.64 2.46 o -8 7 1 55.30 53.46 1.36 o -7 7 1 209.32 195.19 2.75 o -6 7 1 553.14 546.16 6.66 o -5 7 1 5.92 6.41 0.45 o -4 7 1 65.87 68.42 1.25 o -3 7 1 11.64 23.02 0.42 o -2 7 1 615.77 626.76 6.69 o -1 7 1 1459.35 1431.03 16.44 o 0 7 1 44.10 58.37 1.21 o 1 7 1 253.09 245.80 3.07 o 2 7 1 1924.91 1944.77 41.47 o 3 7 1 613.69 721.56 7.73 o 4 7 1 134.03 147.54 1.56 o 5 7 1 334.83 327.02 3.71 o 6 7 1 174.90 169.35 2.40 o 7 7 1 99.70 95.72 1.64 o 8 7 1 13.08 14.93 0.93 o -8 8 1 1.77 1.86 0.48 o -7 8 1 59.93 55.62 1.18 o -6 8 1 0.08 0.40 0.33 o -5 8 1 1707.44 1585.97 20.53 o -4 8 1 382.52 375.75 3.81 o -3 8 1 5.47 4.25 0.26 o -2 8 1 132.27 144.96 1.75 o -1 8 1 114.97 113.87 1.54 o 0 8 1 88.16 89.68 1.49 o 1 8 1 18.59 19.49 0.69 o 2 8 1 1354.96 1312.84 15.20 o 3 8 1 23.81 30.79 0.63 o 4 8 1 170.20 173.96 1.83 o 5 8 1 57.26 55.57 0.93 o 6 8 1 87.97 87.90 1.67 o 7 8 1 423.54 400.97 5.72 o 8 8 1 7.39 8.96 0.85 o -8 9 1 0.01 0.74 0.50 o -7 9 1 6.02 6.12 0.52 o -6 9 1 9.93 11.35 0.65 o -5 9 1 1695.19 1625.47 21.07 o -4 9 1 45.81 43.61 0.65 o -3 9 1 66.53 76.71 1.15 o -2 9 1 365.75 382.95 4.65 o -1 9 1 2271.25 2202.60 33.90 o 0 9 1 34.07 28.52 1.06 o 1 9 1 509.62 477.24 7.55 o 2 9 1 11.67 14.87 0.53 o 3 9 1 31.28 27.87 0.66 o 4 9 1 30.96 37.60 0.67 o 5 9 1 112.16 114.17 1.57 o 6 9 1 37.00 33.85 0.97 o 7 9 1 40.50 44.82 1.25 o 8 9 1 36.14 44.34 1.65 o -8 10 1 0.60 1.17 0.65 o -7 10 1 12.01 14.03 1.21 o -6 10 1 499.24 499.31 6.22 o -5 10 1 0.06 1.28 0.39 o -4 10 1 194.05 193.39 2.29 o -3 10 1 8.59 7.16 0.38 o -2 10 1 812.20 802.82 10.55 o -1 10 1 1309.71 1322.64 20.60 o 0 10 1 157.04 140.10 1.80 o 1 10 1 343.32 352.78 4.01 o 2 10 1 135.49 153.07 1.96 o 3 10 1 41.88 41.64 0.81 o 4 10 1 342.29 339.26 3.60 o 5 10 1 147.31 150.01 1.77 o 6 10 1 11.67 10.51 0.49 o 7 10 1 13.58 16.82 1.12 o 8 10 1 77.44 81.30 5.33 o -8 11 1 39.68 42.64 1.60 o -7 11 1 31.45 36.60 1.57 o -6 11 1 261.33 249.58 4.87 o -5 11 1 99.52 105.40 1.78 o -4 11 1 392.17 395.45 4.42 o -3 11 1 260.20 292.06 3.68 o -2 11 1 348.92 353.02 4.94 o -1 11 1 121.39 141.28 2.01 o 0 11 1 306.63 340.23 3.91 o 1 11 1 65.73 52.50 0.93 o 2 11 1 21.42 16.66 0.56 o 3 11 1 7.59 7.51 0.55 o 4 11 1 44.50 56.26 0.91 o 5 11 1 0.19 0.20 0.23 o 6 11 1 0.01 -0.15 0.28 o 7 11 1 434.98 474.60 7.81 o 8 11 1 53.34 49.16 1.83 o -7 12 1 282.80 291.17 5.13 o -6 12 1 199.39 201.44 3.75 o -5 12 1 30.92 30.15 0.65 o -4 12 1 147.14 147.15 1.89 o -3 12 1 10.97 13.84 0.56 o -2 12 1 21.89 28.84 0.74 o -1 12 1 520.04 552.10 6.70 o 0 12 1 1.43 2.36 0.35 o 1 12 1 11.97 14.58 0.63 o 2 12 1 790.69 798.03 9.87 o 3 12 1 237.59 223.64 3.05 o 4 12 1 33.18 33.26 0.77 o 5 12 1 52.77 53.13 0.86 o 6 12 1 103.40 102.29 1.64 o 7 12 1 29.72 30.65 1.92 o -7 13 1 14.20 18.98 1.29 o -6 13 1 488.38 506.11 8.25 o -5 13 1 710.14 727.58 7.89 o -4 13 1 52.39 48.48 0.98 o -3 13 1 6.85 8.74 0.83 o -2 13 1 441.35 446.20 5.53 o -1 13 1 475.94 516.13 6.34 o 0 13 1 6.34 6.93 0.65 o 1 13 1 120.49 145.42 2.43 o 2 13 1 62.75 58.12 1.18 o 3 13 1 4.50 4.99 0.49 o 4 13 1 383.29 346.74 4.50 o 5 13 1 13.20 18.36 0.87 o 6 13 1 73.11 78.59 1.42 o 7 13 1 1.74 0.72 0.68 o -7 14 1 14.90 16.41 1.53 o -6 14 1 136.00 140.61 2.95 o -5 14 1 131.58 135.54 1.82 o -4 14 1 48.44 45.36 1.00 o -3 14 1 114.02 119.88 2.08 o -2 14 1 3.08 3.74 0.41 o -1 14 1 126.58 137.11 2.34 o 0 14 1 138.25 134.46 2.81 o 1 14 1 229.25 232.48 3.59 o 2 14 1 22.51 26.10 0.84 o 3 14 1 19.62 19.77 0.78 o 4 14 1 16.02 13.82 0.81 o 5 14 1 73.92 84.24 1.24 o 6 14 1 15.87 15.06 0.92 o 7 14 1 5.15 5.28 0.88 o -7 15 1 6.75 10.57 2.03 o -6 15 1 160.89 160.76 4.14 o -5 15 1 65.23 69.77 1.52 o -4 15 1 605.81 595.36 8.10 o -3 15 1 26.60 29.24 0.89 o -2 15 1 181.76 189.72 3.04 o -1 15 1 37.57 44.58 1.47 o 0 15 1 9.11 5.47 0.49 o 1 15 1 13.44 15.17 0.75 o 2 15 1 190.08 202.60 3.28 o 3 15 1 115.12 114.46 2.14 o 4 15 1 28.75 25.38 1.40 o 5 15 1 2.80 0.70 0.41 o 6 15 1 61.10 58.21 1.47 o 7 15 1 0.12 1.17 0.81 o -6 16 1 202.11 206.40 4.96 o -5 16 1 144.89 145.67 2.79 o -4 16 1 74.49 79.54 1.67 o -3 16 1 31.69 27.82 1.05 o -2 16 1 0.10 0.08 0.37 o -1 16 1 224.63 230.94 3.25 o 0 16 1 217.01 219.20 3.12 o 1 16 1 13.64 12.55 0.72 o 2 16 1 202.45 199.16 3.78 o 3 16 1 12.92 13.08 0.84 o 4 16 1 16.83 16.83 1.09 o 5 16 1 28.68 28.22 1.04 o 6 16 1 0.36 1.50 0.55 o -6 17 1 28.29 22.17 2.64 o -5 17 1 55.57 54.00 1.71 o -4 17 1 123.87 117.54 2.29 o -3 17 1 35.11 34.78 1.18 o -2 17 1 75.48 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