#------------------------------------------------------------------------------ #$Date: 2024-02-01 05:13:30 +0200 (Thu, 01 Feb 2024) $ #$Revision: 289257 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/30/2023020.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_2023020 _cell_angle_alpha 90.000 _cell_angle_beta 93.618 _cell_angle_gamma 90.000 _cell_length_a 9.8420 _cell_length_b 6.9145 _cell_length_c 11.1807 _exptl_crystal_F_000 336.00 _reflns_d_resolution_high 0.7896 _cod_data_source_file nx2004Isup2.hkl _cod_data_source_block I _shelx_title ' FT_K in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 119.04 _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 0 842.97 853.71 22.52 o 2 0 0 495.67 496.09 14.03 o 3 0 0 1727.05 1894.07 50.74 o 4 0 0 5.85 3.03 1.47 o 5 0 0 282.99 272.98 10.40 o 6 0 0 1099.12 1141.95 63.81 o 7 0 0 102.63 127.50 3.53 o 8 0 0 309.75 295.66 11.74 o 9 0 0 19.06 21.61 1.63 o 10 0 0 184.86 201.92 5.89 o 11 0 0 570.76 585.73 10.12 o 12 0 0 41.30 32.79 5.96 o 1 1 0 4308.87 3892.64 100.66 o 2 1 0 1364.63 1382.31 37.05 o 3 1 0 10819.71 9263.88 170.10 o 4 1 0 4.35 4.58 1.43 o 5 1 0 583.61 540.49 11.17 o 6 1 0 49.51 50.10 1.46 o 7 1 0 159.89 151.97 3.52 o 8 1 0 330.72 336.62 13.86 o 9 1 0 1.74 3.83 0.37 o 10 1 0 79.90 90.15 1.22 o 11 1 0 11.60 11.90 0.49 o 12 1 0 25.22 17.82 0.49 o 0 2 0 137.32 118.36 4.53 o 1 2 0 261.89 247.48 4.20 o 2 2 0 1100.21 977.73 18.58 o 3 2 0 439.67 470.41 13.54 o 4 2 0 528.88 491.34 6.37 o 5 2 0 281.87 287.18 5.56 o 6 2 0 77.20 82.90 2.41 o 7 2 0 63.55 58.75 1.90 o 8 2 0 46.94 42.86 1.28 o 9 2 0 6.50 6.34 0.37 o 10 2 0 0.53 1.24 0.34 o 11 2 0 20.11 15.61 0.49 o 12 2 0 16.55 11.50 0.61 o 1 3 0 777.38 849.42 18.69 o 2 3 0 3.63 10.67 0.92 o 3 3 0 280.38 227.58 5.28 o 4 3 0 1296.19 1318.44 25.25 o 5 3 0 373.43 346.35 6.51 o 6 3 0 112.65 109.30 3.22 o 7 3 0 432.56 456.10 6.13 o 8 3 0 66.96 65.28 0.90 o 9 3 0 1.04 1.11 0.30 o 10 3 0 48.94 42.27 1.67 o 11 3 0 6.53 4.52 0.61 o 0 4 0 2552.65 2597.62 70.50 o 1 4 0 525.84 530.99 12.20 o 2 4 0 748.73 750.55 43.39 o 3 4 0 224.69 221.40 4.23 o 4 4 0 19.44 16.36 0.61 o 5 4 0 50.37 47.66 1.07 o 6 4 0 46.56 44.65 1.05 o 7 4 0 41.94 44.05 1.12 o 8 4 0 74.84 79.29 2.09 o 9 4 0 70.75 88.75 1.84 o 10 4 0 107.62 107.74 6.33 o 1 5 0 59.80 63.57 2.39 o 2 5 0 99.75 100.42 1.83 o 3 5 0 764.99 797.51 11.21 o 4 5 0 55.32 56.73 1.29 o 5 5 0 3.88 4.20 0.40 o 6 5 0 72.13 82.09 2.60 o 7 5 0 66.15 68.63 3.46 o 8 5 0 68.49 77.39 2.03 o 9 5 0 11.49 13.64 0.94 o 10 5 0 2.62 2.40 0.30 o 0 6 0 1.05 4.82 0.92 o 1 6 0 20.40 20.64 1.31 o 2 6 0 115.46 111.93 2.19 o 3 6 0 21.93 22.69 0.70 o 4 6 0 0.07 1.08 0.35 o 5 6 0 5.75 4.41 0.43 o 6 6 0 0.31 0.10 0.33 o 7 6 0 0.73 0.53 0.41 o 8 6 0 144.86 179.62 3.81 o 9 6 0 1.89 1.39 0.21 o 1 7 0 0.12 0.26 0.34 o 2 7 0 10.01 9.11 0.50 o 3 7 0 320.84 318.29 7.27 o 4 7 0 33.30 33.24 1.47 o 5 7 0 135.95 164.43 6.38 o 6 7 0 86.26 92.65 2.21 o 7 7 0 93.31 100.77 3.27 o 0 8 0 299.70 269.82 7.61 o 1 8 0 8.74 8.63 0.51 o 2 8 0 57.35 57.32 1.46 o 3 8 0 106.11 90.90 3.00 o 4 8 0 11.82 10.38 0.77 o -12 1 1 64.63 54.93 1.03 o -11 1 1 2.97 2.61 0.28 o -10 1 1 42.29 44.11 0.80 o -9 1 1 6.09 8.09 0.50 o -8 1 1 37.22 37.67 1.00 o -7 1 1 100.28 89.10 2.22 o -6 1 1 1.66 1.09 0.45 o -5 1 1 832.76 838.92 23.58 o -4 1 1 1622.42 1339.76 174.14 o -3 1 1 403.36 454.54 9.15 o -2 1 1 14169.92 14162.84 256.46 o -1 1 1 1785.57 1702.09 44.34 o 0 1 1 312.47 281.40 2.92 o 1 1 1 46.71 42.88 0.98 o 2 1 1 774.69 749.74 11.81 o 3 1 1 96.85 90.17 2.17 o 4 1 1 989.37 979.65 20.03 o 5 1 1 9.08 3.70 1.47 o 6 1 1 498.26 521.06 13.05 o 7 1 1 147.75 150.98 3.82 o 8 1 1 146.28 143.55 2.00 o 9 1 1 307.62 320.62 8.12 o 10 1 1 197.22 208.61 2.79 o 11 1 1 12.31 9.79 0.54 o 12 1 1 3.48 3.45 0.20 o -12 2 1 99.33 79.94 2.36 o -11 2 1 7.41 7.31 0.38 o -10 2 1 240.40 267.38 3.78 o -9 2 1 153.35 168.48 4.24 o -8 2 1 82.39 94.43 3.05 o -7 2 1 383.67 370.50 4.97 o -6 2 1 96.09 90.03 2.04 o -5 2 1 3970.86 3910.21 100.89 o -4 2 1 1100.14 1093.09 16.85 o -3 2 1 139.37 147.03 5.02 o -2 2 1 509.54 571.66 16.09 o -1 2 1 4167.62 4270.70 63.20 o 0 2 1 1736.81 1649.05 31.03 o 1 2 1 5913.21 5504.05 58.03 o 2 2 1 758.56 720.84 11.60 o 3 2 1 1586.35 1653.12 30.67 o 4 2 1 255.51 216.50 6.46 o 5 2 1 787.84 745.34 47.27 o 6 2 1 236.77 230.25 3.45 o 7 2 1 0.54 1.24 0.42 o 8 2 1 19.97 20.87 1.77 o 9 2 1 16.04 15.36 0.69 o 10 2 1 114.50 117.97 1.74 o 11 2 1 384.52 370.59 5.71 o 12 2 1 1.41 1.07 0.31 o -11 3 1 0.11 -0.23 0.50 o -10 3 1 0.34 0.26 0.28 o -9 3 1 8.29 7.96 0.39 o -8 3 1 150.71 163.68 1.88 o -7 3 1 493.75 518.92 7.20 o -6 3 1 8.15 7.86 0.62 o -5 3 1 15.66 15.69 0.52 o -4 3 1 1057.35 1017.57 13.84 o -3 3 1 641.04 622.05 11.94 o -2 3 1 2938.61 2631.09 40.95 o -1 3 1 96.99 113.97 3.58 o 0 3 1 474.21 462.95 10.11 o 1 3 1 85.27 78.66 3.95 o 2 3 1 18.03 17.01 0.62 o 3 3 1 133.81 129.92 3.17 o 4 3 1 230.20 231.02 4.52 o 5 3 1 2.93 2.99 0.35 o 6 3 1 1.66 1.26 0.28 o 7 3 1 179.04 186.63 3.22 o 8 3 1 440.35 434.15 6.91 o 9 3 1 1.43 1.41 0.34 o 10 3 1 114.38 127.43 2.75 o 11 3 1 43.99 43.93 3.06 o -10 4 1 26.18 27.20 1.05 o -9 4 1 76.45 81.57 1.74 o -8 4 1 2.23 2.08 0.36 o -7 4 1 28.09 23.73 0.89 o -6 4 1 99.86 95.94 2.44 o -5 4 1 58.95 64.94 2.73 o -4 4 1 20.68 23.27 0.87 o -3 4 1 7.70 6.99 0.52 o -2 4 1 350.60 394.57 7.92 o -1 4 1 243.41 264.44 8.43 o 0 4 1 1.67 3.36 1.01 o 1 4 1 219.69 230.07 8.98 o 2 4 1 58.61 59.96 3.51 o 3 4 1 293.96 286.48 4.03 o 4 4 1 48.71 46.82 1.01 o 5 4 1 0.27 0.97 0.32 o 6 4 1 50.01 47.79 0.88 o 7 4 1 157.29 151.20 2.99 o 8 4 1 7.52 5.97 0.51 o 9 4 1 12.79 14.13 0.64 o 10 4 1 22.25 17.60 0.94 o -10 5 1 65.96 62.95 1.43 o -9 5 1 36.57 37.36 0.98 o -8 5 1 3.41 5.12 0.87 o -7 5 1 56.21 51.06 2.14 o -6 5 1 163.11 166.79 4.01 o -5 5 1 0.88 1.73 0.56 o -4 5 1 877.49 874.33 10.29 o -3 5 1 42.10 39.26 1.04 o -2 5 1 350.88 361.84 4.86 o -1 5 1 315.62 335.33 6.00 o 0 5 1 34.12 26.25 1.07 o 1 5 1 467.86 437.79 6.52 o 2 5 1 0.06 0.59 0.34 o 3 5 1 9.22 11.72 0.51 o 4 5 1 266.11 262.30 3.30 o 5 5 1 26.04 28.20 0.85 o 6 5 1 252.61 245.51 3.73 o 7 5 1 283.12 306.13 7.74 o 8 5 1 64.11 74.77 1.67 o 9 5 1 32.20 30.13 0.88 o -9 6 1 142.99 139.07 3.86 o -7 6 1 178.92 219.09 4.57 o -6 6 1 0.65 1.05 0.35 o -5 6 1 253.57 248.20 3.62 o -4 6 1 102.84 109.98 1.82 o -3 6 1 319.69 303.66 4.79 o -2 6 1 62.32 60.98 1.65 o -1 6 1 214.19 225.61 4.18 o 0 6 1 14.64 15.20 0.70 o 1 6 1 604.81 620.33 8.31 o 2 6 1 458.06 464.02 6.04 o 3 6 1 61.30 58.71 1.50 o 4 6 1 370.94 390.54 5.98 o 5 6 1 66.47 70.11 1.41 o 6 6 1 153.98 164.80 3.13 o 7 6 1 1.41 2.33 0.42 o 8 6 1 28.80 34.47 2.36 o -7 7 1 0.06 0.07 0.29 o -6 7 1 118.33 136.45 8.37 o -5 7 1 25.80 26.44 1.14 o -4 7 1 106.41 113.29 2.81 o -3 7 1 23.14 26.80 0.93 o -2 7 1 91.05 90.16 1.99 o -1 7 1 139.10 141.09 2.79 o 0 7 1 146.85 153.40 2.97 o 1 7 1 277.74 281.85 4.17 o 2 7 1 16.46 18.31 0.83 o 3 7 1 0.73 0.77 0.50 o 4 7 1 3.10 3.29 0.53 o 5 7 1 53.05 56.05 1.27 o 6 7 1 29.45 24.54 3.63 o 7 7 1 49.57 35.62 1.46 o -4 8 1 4.18 4.16 0.70 o -3 8 1 42.92 44.13 1.92 o -2 8 1 151.17 134.50 11.92 o -1 8 1 37.82 30.47 0.97 o 0 8 1 6.03 4.43 0.63 o 1 8 1 47.05 44.69 1.82 o 2 8 1 10.63 9.18 0.65 o 3 8 1 328.87 268.48 7.28 o 4 8 1 53.74 37.65 1.34 o -12 0 2 0.20 0.27 0.27 o -11 0 2 2.21 2.60 0.40 o -10 0 2 2.79 3.89 0.93 o -9 0 2 183.93 163.56 13.89 o -8 0 2 3.47 2.05 0.77 o -7 0 2 384.13 425.45 9.04 o -6 0 2 1602.74 1652.17 47.33 o -5 0 2 732.05 729.69 22.41 o -4 0 2 1587.16 1627.91 65.16 o -3 0 2 2596.50 2644.57 69.88 o -2 0 2 385.12 388.88 11.17 o -1 0 2 1869.66 1910.46 50.58 o 0 0 2 381.15 340.91 6.94 o 1 0 2 5232.44 4564.24 90.74 o 2 0 2 707.18 821.73 28.55 o 3 0 2 7.95 3.77 1.02 o 4 0 2 1728.04 1744.06 76.67 o 5 0 2 1090.71 1060.93 30.79 o 6 0 2 1096.54 1089.63 23.81 o 7 0 2 196.21 186.27 3.49 o 8 0 2 684.92 721.59 12.13 o 9 0 2 116.62 123.45 2.79 o 10 0 2 140.79 147.32 7.64 o 11 0 2 4.68 4.69 0.42 o 12 0 2 45.22 31.80 3.62 o -12 1 2 61.58 54.81 2.26 o -11 1 2 2.44 3.04 0.27 o -10 1 2 22.77 26.83 1.36 o -9 1 2 12.27 11.94 0.65 o -8 1 2 66.32 74.53 2.04 o -7 1 2 291.83 311.39 5.57 o -6 1 2 9.77 12.50 0.54 o -5 1 2 6.75 9.68 0.83 o -4 1 2 122.29 105.75 1.74 o -3 1 2 95.39 77.35 3.76 o -2 1 2 8907.86 8467.97 218.04 o -1 1 2 1090.37 1113.16 17.02 o 0 1 2 49.42 37.12 0.64 o 1 1 2 575.58 612.10 6.64 o 2 1 2 32.22 20.13 0.90 o 3 1 2 950.47 893.82 14.82 o 4 1 2 23.40 22.03 1.30 o 5 1 2 102.84 105.95 3.05 o 6 1 2 6.23 5.14 0.33 o 7 1 2 47.46 50.05 0.83 o 8 1 2 97.45 93.18 1.82 o 9 1 2 525.78 540.52 14.82 o 10 1 2 91.14 98.14 1.90 o 11 1 2 2.93 4.75 0.30 o 12 1 2 99.32 64.33 2.97 o -12 2 2 35.71 27.16 1.00 o -11 2 2 3.83 4.53 0.33 o -10 2 2 8.18 9.40 0.49 o -9 2 2 8.33 8.42 0.58 o -8 2 2 3.00 3.52 0.42 o -7 2 2 5.18 3.73 0.36 o -6 2 2 476.23 500.37 5.81 o -5 2 2 994.59 1055.64 17.67 o -4 2 2 27.05 18.25 0.46 o -3 2 2 262.08 290.28 9.34 o -2 2 2 1.26 0.48 0.41 o -1 2 2 125.99 110.89 2.21 o 0 2 2 274.40 274.22 3.45 o 1 2 2 1033.13 1000.96 12.79 o 2 2 2 269.38 297.99 4.18 o 3 2 2 2.54 1.90 0.69 o 4 2 2 487.43 485.87 16.24 o 5 2 2 23.70 31.50 2.02 o 6 2 2 174.52 183.76 2.57 o 7 2 2 5.84 5.45 0.32 o 8 2 2 46.29 45.15 1.47 o 9 2 2 28.41 31.56 1.13 o 10 2 2 32.92 33.57 0.71 o 11 2 2 66.02 60.09 1.97 o -11 3 2 89.81 96.32 2.96 o -10 3 2 0.66 0.74 0.29 o -9 3 2 294.10 311.05 3.98 o -8 3 2 10.20 13.02 0.50 o -7 3 2 458.95 467.66 6.39 o -6 3 2 57.50 54.50 0.94 o -5 3 2 483.04 495.26 5.18 o -4 3 2 522.59 580.30 8.35 o -3 3 2 1452.59 1515.07 29.17 o -2 3 2 292.44 287.60 6.03 o -1 3 2 1740.47 1612.21 21.86 o 0 3 2 127.57 90.21 2.51 o 1 3 2 1299.30 1180.47 34.07 o 2 3 2 877.80 808.28 19.00 o 3 3 2 67.35 56.75 1.87 o 4 3 2 163.32 159.77 2.95 o 5 3 2 158.09 161.24 3.30 o 6 3 2 13.11 15.05 0.60 o 7 3 2 56.67 60.37 1.18 o 8 3 2 16.91 17.47 0.68 o 9 3 2 659.40 631.63 8.62 o 10 3 2 1.24 1.43 0.33 o 11 3 2 21.77 19.18 1.09 o -10 4 2 42.93 40.10 1.12 o -9 4 2 198.31 216.69 3.24 o -8 4 2 358.08 411.44 11.09 o -7 4 2 162.96 163.27 3.14 o -6 4 2 1450.70 1469.03 22.52 o -5 4 2 264.68 246.53 3.90 o -4 4 2 739.21 719.95 11.57 o -3 4 2 146.83 155.38 2.85 o -2 4 2 6.24 6.47 1.05 o -1 4 2 339.62 364.30 11.01 o 0 4 2 165.84 196.20 4.69 o 1 4 2 58.66 49.10 2.54 o 2 4 2 1118.79 1153.46 30.63 o 3 4 2 174.20 175.54 3.04 o 4 4 2 139.49 137.45 2.30 o 5 4 2 571.91 569.58 6.80 o 6 4 2 1329.55 1342.59 22.14 o 7 4 2 1.60 1.72 0.31 o 8 4 2 72.99 71.75 1.62 o 9 4 2 163.95 183.61 2.80 o 10 4 2 10.47 7.20 1.63 o -9 5 2 176.02 213.54 3.61 o -8 5 2 28.75 23.83 0.93 o -7 5 2 16.96 16.79 0.81 o -6 5 2 88.49 87.30 2.44 o -5 5 2 139.59 130.27 3.56 o -4 5 2 15.86 15.89 0.68 o -3 5 2 481.67 555.82 7.80 o -2 5 2 124.73 113.20 2.82 o -1 5 2 218.71 214.06 4.32 o 0 5 2 198.11 204.98 3.45 o 1 5 2 7.31 10.20 0.58 o 2 5 2 243.53 245.79 4.06 o 3 5 2 22.47 19.83 0.76 o 4 5 2 26.10 22.33 0.77 o 5 5 2 211.62 202.90 3.07 o 6 5 2 0.98 0.74 0.39 o 7 5 2 65.97 67.22 2.14 o 8 5 2 0.27 1.51 0.43 o 9 5 2 132.07 135.27 2.96 o -9 6 2 23.98 19.70 0.89 o -8 6 2 0.07 0.61 0.40 o -7 6 2 40.06 44.69 1.08 o -6 6 2 0.90 0.71 0.56 o -5 6 2 0.18 0.81 0.43 o -4 6 2 0.66 1.13 0.57 o -3 6 2 9.43 6.42 0.63 o -2 6 2 315.00 317.60 4.43 o -1 6 2 75.88 80.79 1.62 o 0 6 2 30.92 35.61 1.12 o 1 6 2 104.78 106.49 2.42 o 2 6 2 283.13 279.64 3.76 o 3 6 2 0.09 0.53 0.37 o 4 6 2 143.22 141.53 2.36 o 5 6 2 14.17 16.64 0.96 o 6 6 2 0.22 0.90 0.29 o 7 6 2 4.30 3.62 0.38 o 8 6 2 29.34 29.33 1.47 o -7 7 2 5.57 4.78 0.74 o -6 7 2 9.77 9.32 1.13 o -5 7 2 4.84 3.52 0.57 o -4 7 2 99.78 103.00 1.81 o -3 7 2 10.74 14.13 0.71 o -2 7 2 7.13 7.23 0.59 o -1 7 2 313.00 335.02 5.72 o 0 7 2 9.96 12.67 0.73 o 1 7 2 755.02 782.70 20.20 o 3 7 2 0.67 2.14 0.92 o 4 7 2 45.19 45.55 2.84 o 5 7 2 2.79 2.26 0.33 o 6 7 2 15.93 17.11 0.78 o -4 8 2 45.96 42.50 1.44 o -3 8 2 9.18 10.70 0.58 o -2 8 2 21.67 21.77 0.85 o -1 8 2 16.02 17.83 1.57 o 0 8 2 5.16 4.95 0.86 o 1 8 2 7.90 8.20 0.51 o 2 8 2 175.25 160.46 3.35 o 3 8 2 12.70 13.91 0.76 o 4 8 2 138.76 99.84 2.93 o -12 1 3 27.46 23.35 0.91 o -11 1 3 24.41 29.34 0.61 o -10 1 3 7.41 10.86 1.04 o -9 1 3 8.74 9.33 0.57 o -8 1 3 636.23 668.78 9.11 o -7 1 3 262.20 275.02 4.02 o -6 1 3 4.33 3.47 0.39 o -5 1 3 201.94 194.09 3.41 o -4 1 3 279.55 276.04 4.49 o -3 1 3 120.34 148.16 4.05 o -2 1 3 440.26 480.27 9.86 o -1 1 3 1390.18 1259.89 28.96 o 0 1 3 739.62 749.75 8.26 o 1 1 3 92.03 111.60 1.58 o 2 1 3 3012.02 3050.85 40.40 o 3 1 3 1393.14 1413.41 19.69 o 4 1 3 595.28 577.88 9.31 o 5 1 3 6.12 3.50 1.07 o 6 1 3 187.72 196.68 2.45 o 7 1 3 454.04 438.27 4.89 o 8 1 3 433.09 437.67 7.96 o 9 1 3 33.79 32.30 1.34 o 10 1 3 38.02 37.38 1.68 o 11 1 3 69.38 61.03 1.40 o -11 2 3 76.67 81.34 1.79 o -10 2 3 26.35 29.95 1.08 o -9 2 3 4.35 4.24 0.50 o -8 2 3 30.39 27.53 0.94 o -7 2 3 280.23 304.72 3.73 o -6 2 3 171.42 154.69 2.10 o -5 2 3 429.02 399.36 5.78 o -4 2 3 2634.55 2627.97 27.88 o -3 2 3 1201.50 1214.95 16.17 o -2 2 3 139.35 108.37 2.48 o -1 2 3 1195.49 1181.23 15.92 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