#------------------------------------------------------------------------------ #$Date: 2021-07-28 08:29:53 +0300 (Wed, 28 Jul 2021) $ #$Revision: 267784 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/24/2022406.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_2022406 _cell_angle_alpha 90.000 _cell_angle_beta 109.020 _cell_angle_gamma 90.000 _cell_length_a 13.7349 _cell_length_b 5.0575 _cell_length_c 16.0800 _exptl_crystal_F_000 448.00 _reflns_d_resolution_high 0.8161 _cod_data_source_file qf3048Isup2.hkl _cod_data_source_block I _shelx_title ' i2-1_a.res in I2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 99.45 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z+1/2' '-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 -6 0 6.12 22.98 5.84 o 1 -5 0 85.88 101.20 4.47 o 3 -5 0 285.14 308.12 9.09 o 5 -5 0 65.17 53.40 6.17 o 7 -5 0 50.55 52.33 4.41 o 9 -5 0 25.36 13.47 2.83 o 0 -4 0 278.91 257.94 10.46 o 2 -4 0 10.02 19.32 4.86 o 4 -4 0 177.48 171.84 7.21 o 6 -4 0 172.42 175.05 7.75 o 8 -4 0 19.78 23.03 2.78 o 10 -4 0 274.79 280.07 19.91 o 1 -3 0 79.54 64.22 3.34 o 3 -3 0 443.93 434.74 13.26 o 5 -3 0 753.81 793.89 31.26 o 7 -3 0 151.63 140.36 9.35 o 9 -3 0 730.70 738.06 17.20 o 11 -3 0 145.99 151.09 5.36 o 13 -3 0 12.37 20.14 1.99 o 0 -2 0 586.54 528.07 40.30 o 2 -2 0 83.59 86.16 3.80 o 4 -2 0 1614.09 1923.36 54.74 o 6 -2 0 532.32 593.64 21.78 o 8 -2 0 657.03 747.09 36.98 o 10 -2 0 271.35 272.45 9.81 o 12 -2 0 163.11 187.84 5.38 o 14 -2 0 13.42 12.26 1.23 o 1 -1 0 7884.94 6952.62 292.71 o 3 -1 0 487.12 519.33 16.79 o 5 -1 0 1156.12 1294.22 32.28 o 7 -1 0 830.37 886.05 22.91 o 9 -1 0 217.88 229.43 17.46 o 11 -1 0 96.97 96.33 4.24 o 13 -1 0 524.71 510.42 12.13 o 15 -1 0 42.32 46.33 1.86 o 2 0 0 849.59 994.72 58.09 o 4 0 0 859.48 985.11 34.41 o 6 0 0 230.99 233.19 7.48 o 8 0 0 0.75 0.46 1.25 o 10 0 0 185.56 184.23 5.48 o 12 0 0 268.69 259.95 5.52 o 14 0 0 347.43 345.93 10.49 o 1 1 0 7898.45 6069.69 258.31 o 3 1 0 481.40 479.23 16.06 o 5 1 0 1167.82 1245.21 33.39 o 7 1 0 830.71 940.95 20.65 o 9 1 0 215.02 220.64 7.99 o 11 1 0 96.68 96.47 3.14 o 13 1 0 522.55 489.50 9.99 o 15 1 0 44.15 44.41 1.94 o 0 2 0 590.79 539.37 22.39 o 2 2 0 79.93 78.00 4.62 o 4 2 0 1625.09 1796.03 48.77 o 6 2 0 533.12 649.23 18.52 o 8 2 0 662.49 697.18 20.07 o 10 2 0 267.19 247.24 6.40 o 12 2 0 164.30 172.02 6.62 o 14 2 0 13.13 11.52 1.12 o 1 3 0 80.66 63.54 5.73 o 3 3 0 437.17 463.63 14.45 o 5 3 0 754.64 828.70 32.75 o 7 3 0 149.18 152.41 9.80 o 9 3 0 727.47 681.07 21.41 o 11 3 0 144.20 142.61 5.12 o 13 3 0 12.03 15.88 1.70 o 0 4 0 282.77 268.95 11.63 o 2 4 0 10.61 34.05 10.19 o 4 4 0 177.16 171.60 3.84 o 6 4 0 172.85 169.39 3.90 o 8 4 0 20.03 25.20 1.96 o 10 4 0 275.63 277.51 7.81 o 1 5 0 85.50 90.96 2.88 o 3 5 0 283.10 303.43 6.22 o 5 5 0 66.06 61.31 2.20 o 7 5 0 50.00 49.78 1.90 o 9 5 0 25.58 21.34 2.85 o 0 6 0 18.33 19.13 4.05 o 2 6 0 5.97 4.71 1.32 o 1 -6 1 2.47 3.96 3.11 o -8 -5 1 2.09 3.25 2.27 o -6 -5 1 109.77 110.77 8.78 o -4 -5 1 39.63 48.75 3.88 o -2 -5 1 67.41 75.54 4.55 o 0 -5 1 30.61 29.40 2.91 o 2 -5 1 245.86 255.75 7.61 o 4 -5 1 1.16 0.32 1.62 o 6 -5 1 83.47 93.52 12.39 o 8 -5 1 0.21 2.21 1.41 o -11 -4 1 79.74 70.72 6.44 o -9 -4 1 98.37 83.54 11.39 o -7 -4 1 124.97 121.86 7.13 o -5 -4 1 46.93 33.32 6.73 o -3 -4 1 456.11 430.40 10.90 o -1 -4 1 63.29 59.36 3.31 o 1 -4 1 98.08 85.24 6.09 o 3 -4 1 79.09 81.20 5.78 o 5 -4 1 48.67 48.59 4.45 o 7 -4 1 42.28 34.09 6.78 o 9 -4 1 160.06 159.90 12.69 o 11 -4 1 82.00 108.29 8.48 o -14 -3 1 10.27 17.33 2.35 o -12 -3 1 16.67 15.76 3.17 o -10 -3 1 129.21 124.49 4.78 o -8 -3 1 1187.13 1061.80 28.38 o -6 -3 1 35.00 29.85 3.51 o -4 -3 1 534.86 534.53 14.71 o -2 -3 1 422.45 377.58 11.58 o 0 -3 1 359.84 374.83 10.60 o 2 -3 1 1619.71 1553.23 38.29 o 4 -3 1 175.04 165.14 11.55 o 6 -3 1 34.14 33.57 3.13 o 8 -3 1 117.98 121.36 8.07 o 10 -3 1 319.40 352.61 10.22 o 12 -3 1 107.68 114.89 4.21 o -15 -2 1 14.94 14.35 2.22 o -13 -2 1 168.86 173.18 5.36 o -11 -2 1 14.31 12.59 1.90 o -9 -2 1 497.43 488.63 14.06 o -7 -2 1 37.42 37.62 4.90 o -5 -2 1 1976.80 2115.69 47.48 o -3 -2 1 1626.62 1653.57 51.22 o -1 -2 1 2182.88 2028.52 47.19 o 1 -2 1 1025.65 945.21 26.45 o 3 -2 1 1160.94 1177.56 46.29 o 5 -2 1 1815.31 1937.97 49.80 o 7 -2 1 31.45 31.05 4.73 o 9 -2 1 3.24 8.01 1.72 o 11 -2 1 672.16 672.41 15.62 o 13 -2 1 38.58 45.36 2.16 o -14 -1 1 432.60 456.09 11.58 o -12 -1 1 238.12 246.50 5.81 o -10 -1 1 494.31 533.11 18.83 o -8 -1 1 200.96 240.76 10.25 o -6 -1 1 905.64 1043.30 32.46 o -4 -1 1 5032.83 5697.80 155.43 o -2 -1 1 2024.94 2187.35 154.59 o 0 -1 1 4864.64 3788.20 664.03 o 2 -1 1 6209.73 6377.12 190.98 o 4 -1 1 3696.20 4117.34 113.72 o 6 -1 1 96.53 88.03 4.92 o 8 -1 1 271.99 276.08 16.94 o 10 -1 1 101.57 99.40 3.46 o 12 -1 1 514.85 539.56 13.19 o 14 -1 1 233.60 220.98 7.78 o -15 0 1 2.54 3.08 0.66 o -13 0 1 2.34 1.35 0.72 o -11 0 1 21.10 21.95 1.65 o -9 0 1 6.18 4.34 1.37 o -7 0 1 1124.19 1305.37 28.96 o -5 0 1 29.01 25.33 2.41 o -3 0 1 427.44 501.27 18.18 o -1 0 1 30.24 35.29 1.96 o 1 0 1 3493.55 3670.31 149.05 o 3 0 1 807.39 782.67 49.52 o 5 0 1 1851.26 1911.26 65.93 o 7 0 1 147.65 133.76 5.54 o 9 0 1 590.80 666.40 24.12 o 11 0 1 250.43 257.50 8.35 o 13 0 1 109.77 101.51 2.98 o 15 0 1 71.54 76.84 4.00 o -14 1 1 429.92 440.85 10.62 o -12 1 1 237.37 235.72 5.26 o -10 1 1 501.44 544.47 10.50 o -8 1 1 201.15 244.07 7.51 o -6 1 1 912.28 1014.76 23.75 o -4 1 1 5042.97 5442.39 152.85 o 0 1 1 4878.12 3655.69 155.51 o 2 1 1 6186.79 5792.69 291.47 o 4 1 1 3667.64 3972.08 100.17 o 6 1 1 96.27 85.76 4.45 o 8 1 1 269.54 264.38 8.29 o 10 1 1 101.41 90.10 3.52 o 12 1 1 517.24 507.49 15.85 o 14 1 1 233.44 201.61 5.80 o -15 2 1 15.35 13.74 1.63 o -13 2 1 169.53 174.15 5.18 o -11 2 1 14.79 11.12 1.00 o -9 2 1 496.27 481.18 14.04 o -7 2 1 36.61 40.45 3.89 o -5 2 1 1967.69 2080.49 46.51 o -3 2 1 1636.04 1654.51 44.13 o -1 2 1 2181.35 2000.14 49.96 o 1 2 1 1015.53 942.66 23.61 o 3 2 1 1159.11 1236.27 30.13 o 5 2 1 1807.11 1976.97 43.71 o 7 2 1 30.04 25.98 3.00 o 9 2 1 3.26 7.71 1.10 o 11 2 1 673.41 614.11 20.96 o 13 2 1 39.06 48.63 2.47 o -12 3 1 16.52 18.07 1.36 o -10 3 1 129.41 116.73 3.65 o -8 3 1 1191.45 1037.79 20.96 o -6 3 1 35.21 30.27 2.23 o -4 3 1 539.04 539.71 19.68 o -2 3 1 422.50 409.47 13.35 o 0 3 1 354.24 374.33 14.08 o 2 3 1 1622.93 1647.82 42.31 o 4 3 1 173.34 181.38 11.44 o 6 3 1 34.61 29.50 1.67 o 8 3 1 117.09 109.29 9.88 o 10 3 1 322.55 310.65 9.26 o 12 3 1 110.77 98.98 6.34 o -11 4 1 77.10 74.06 5.04 o -9 4 1 98.80 88.35 3.09 o -7 4 1 126.06 110.19 3.07 o -5 4 1 45.63 38.26 3.68 o -3 4 1 456.76 428.95 7.98 o -1 4 1 63.15 62.15 6.85 o 1 4 1 98.85 90.15 5.74 o 3 4 1 78.44 70.25 2.63 o 5 4 1 47.69 51.60 2.00 o 7 4 1 43.07 29.19 3.81 o 9 4 1 158.75 161.17 8.81 o 11 4 1 81.10 89.74 3.49 o -8 5 1 2.07 3.88 1.08 o -6 5 1 108.07 117.29 2.93 o -4 5 1 39.28 47.98 2.02 o -2 5 1 67.41 69.85 3.91 o 0 5 1 30.51 29.36 1.63 o 2 5 1 245.73 260.63 5.72 o 4 5 1 1.20 0.44 0.75 o 6 5 1 85.13 94.65 2.92 o 8 5 1 0.22 -0.40 0.69 o -3 6 1 16.79 16.82 2.01 o -1 6 1 13.72 11.94 1.51 o 1 6 1 2.38 1.41 1.22 o 3 6 1 33.93 36.30 2.68 o -2 -6 2 2.45 5.09 2.83 o 2 -6 2 3.33 0.09 3.30 o -9 -5 2 1.22 2.92 2.26 o -7 -5 2 17.54 21.22 2.46 o -5 -5 2 136.00 133.98 8.77 o -3 -5 2 86.30 91.82 5.23 o -1 -5 2 120.68 125.74 6.69 o 1 -5 2 107.31 114.00 4.98 o 3 -5 2 21.65 24.17 4.12 o 5 -5 2 18.09 14.53 2.54 o 7 -5 2 0.37 2.34 1.45 o -12 -4 2 49.50 47.08 5.27 o -10 -4 2 77.32 74.29 3.98 o -8 -4 2 163.61 199.08 7.81 o -6 -4 2 48.87 53.17 4.44 o -4 -4 2 585.21 487.77 14.59 o -2 -4 2 1709.96 1506.55 30.61 o 0 -4 2 48.92 37.78 2.95 o 2 -4 2 10.96 6.95 2.81 o 4 -4 2 74.20 60.40 5.39 o 6 -4 2 40.44 28.94 7.08 o 8 -4 2 32.50 37.27 10.36 o 10 -4 2 7.54 5.65 1.60 o -13 -3 2 34.46 31.91 3.21 o -11 -3 2 20.46 23.03 1.83 o -9 -3 2 784.41 765.62 20.35 o -7 -3 2 259.56 279.94 8.22 o -5 -3 2 370.58 382.33 12.14 o -3 -3 2 1003.34 966.83 26.07 o -1 -3 2 292.12 287.06 8.99 o 1 -3 2 956.79 992.87 22.35 o 3 -3 2 592.25 589.22 21.37 o 5 -3 2 12.95 10.13 2.25 o 7 -3 2 430.01 398.88 12.13 o 9 -3 2 7.34 3.53 1.25 o 11 -3 2 36.55 32.60 2.83 o 13 -3 2 19.83 17.52 2.45 o -14 -2 2 14.93 17.42 1.29 o -12 -2 2 418.88 409.17 12.29 o -10 -2 2 381.68 385.92 8.61 o -8 -2 2 1798.80 1938.30 51.49 o -6 -2 2 281.81 348.38 12.49 o -4 -2 2 62.92 83.66 3.96 o -2 -2 2 256.58 254.29 11.48 o 0 -2 2 187.86 164.04 7.41 o 2 -2 2 710.21 710.10 21.04 o 4 -2 2 3397.65 3588.29 93.46 o 6 -2 2 6.52 11.40 2.62 o 8 -2 2 137.95 137.44 9.35 o 10 -2 2 719.10 706.86 15.01 o 12 -2 2 82.71 80.79 3.50 o 14 -2 2 82.47 74.51 2.73 o -15 -1 2 1.54 2.51 0.55 o -13 -1 2 345.89 367.04 7.65 o -11 -1 2 626.66 636.87 12.22 o -9 -1 2 106.28 118.72 5.95 o -7 -1 2 12.85 20.23 2.44 o -5 -1 2 2117.36 2324.94 75.11 o -3 -1 2 1148.92 1179.26 43.07 o -1 -1 2 8722.94 7816.71 351.29 o 1 -1 2 2232.88 2212.91 85.11 o 3 -1 2 1585.28 1648.32 48.19 o 5 -1 2 748.17 821.84 27.10 o 7 -1 2 150.87 142.80 9.29 o 9 -1 2 434.48 442.54 23.35 o 11 -1 2 299.62 304.51 8.11 o 13 -1 2 236.90 243.74 8.58 o 15 -1 2 117.48 121.54 7.86 o -16 0 2 16.10 11.96 1.00 o -14 0 2 642.43 633.46 12.12 o -12 0 2 1518.42 1544.00 23.60 o -10 0 2 58.20 49.16 2.74 o -8 0 2 881.64 973.95 19.90 o -6 0 2 2120.33 2575.28 73.80 o -4 0 2 2211.72 2479.90 62.72 o -2 0 2 3689.18 3637.32 115.67 o 0 0 2 9889.69 8188.26 279.06 o 2 0 2 4949.65 5362.86 295.86 o 4 0 2 1843.09 1863.77 74.14 o 6 0 2 196.86 220.24 9.65 o 8 0 2 443.19 458.35 17.69 o 10 0 2 406.45 369.67 7.70 o 12 0 2 14.72 10.26 1.40 o 14 0 2 155.94 146.24 3.91 o -15 1 2 1.57 2.30 0.60 o -13 1 2 348.75 358.14 7.26 o -11 1 2 623.16 621.29 10.22 o -9 1 2 107.75 123.13 5.15 o -7 1 2 12.39 20.26 2.11 o -5 1 2 2098.45 2287.36 66.02 o -3 1 2 1138.45 1068.53 39.16 o -1 1 2 8694.76 7032.57 448.11 o 1 1 2 2250.47 1964.12 58.64 o 3 1 2 1580.28 1622.75 46.77 o 5 1 2 750.56 846.48 22.85 o 7 1 2 148.73 142.04 4.72 o 9 1 2 435.20 425.36 10.19 o 11 1 2 301.16 285.89 8.31 o 13 1 2 240.41 220.68 9.17 o 15 1 2 118.52 96.33 8.00 o -14 2 2 14.65 15.76 1.36 o -12 2 2 422.48 406.60 13.18 o -10 2 2 379.94 369.20 10.58 o -8 2 2 1801.34 1949.11 52.49 o -6 2 2 281.60 346.76 14.37 o -4 2 2 63.21 78.89 5.44 o -2 2 2 255.55 271.78 21.13 o 0 2 2 184.88 162.26 7.35 o 2 2 2 708.38 759.77 20.29 o 4 2 2 3406.14 3655.15 84.09 o 6 2 2 6.57 7.26 1.73 o 8 2 2 137.52 121.65 7.55 o 10 2 2 717.15 622.02 30.25 o 12 2 2 84.14 69.50 4.64 o 14 2 2 81.69 75.59 4.03 o -13 3 2 33.59 30.76 1.89 o -11 3 2 20.41 18.12 1.25 o -9 3 2 778.45 731.81 12.36 o -7 3 2 265.54 287.31 13.41 o -5 3 2 370.82 393.21 16.51 o -3 3 2 997.42 1000.21 23.87 o -1 3 2 292.24 308.78 10.98 o 1 3 2 956.24 961.69 23.91 o 3 3 2 587.27 609.12 19.93 o 5 3 2 13.41 13.67 2.00 o 7 3 2 431.49 372.23 12.41 o 9 3 2 7.29 7.19 1.45 o 11 3 2 36.87 29.43 6.69 o -12 4 2 51.73 53.51 2.48 o -10 4 2 77.48 72.38 2.42 o -8 4 2 168.88 187.66 4.77 o -6 4 2 48.79 53.14 1.90 o -4 4 2 586.45 508.34 8.83 o -2 4 2 1709.18 1547.98 30.49 o 0 4 2 47.60 37.33 3.63 o 2 4 2 10.80 9.14 0.95 o 4 4 2 76.26 48.76 9.15 o 6 4 2 42.10 37.16 6.29 o 8 4 2 33.33 31.81 1.91 o 10 4 2 7.45 6.11 0.98 o -9 5 2 1.33 3.18 0.89 o -7 5 2 18.11 20.91 1.54 o -5 5 2 136.40 140.12 4.21 o -3 5 2 86.08 93.96 2.73 o -1 5 2 120.35 133.80 3.28 o 1 5 2 106.26 116.54 3.59 o 3 5 2 22.31 24.93 1.69 o 5 5 2 18.55 17.45 1.26 o 7 5 2 0.51 2.53 0.84 o -2 6 2 2.39 0.71 1.00 o 0 6 2 9.40 8.95 1.82 o 2 6 2 3.63 3.12 1.32 o -3 -6 3 117.47 182.39 13.18 o -8 -5 3 13.58 16.77 5.23 o -6 -5 3 269.68 277.29 11.80 o -4 -5 3 364.04 384.89 16.49 o -2 -5 3 100.79 103.01 4.64 o 0 -5 3 74.01 79.23 5.68 o 2 -5 3 203.03 216.25 8.00 o 4 -5 3 5.66 5.40 3.17 o 6 -5 3 33.48 26.09 4.33 o -11 -4 3 14.34 13.42 1.85 o -9 -4 3 87.65 88.37 4.13 o -7 -4 3 98.90 103.99 5.54 o -5 -4 3 132.89 111.76 6.60 o -3 -4 3 782.85 660.38 13.32 o -1 -4 3 483.96 416.85 11.61 o 1 -4 3 193.55 172.93 5.96 o 3 -4 3 40.38 42.74 3.59 o 5 -4 3 20.04 18.48 3.10 o 7 -4 3 88.02 94.80 5.50 o 9 -4 3 96.15 127.33 7.74 o -14 -3 3 122.36 118.68 6.40 o -12 -3 3 93.77 91.16 3.51 o -10 -3 3 237.22 244.63 6.53 o -8 -3 3 700.51 679.58 14.72 o -6 -3 3 559.85 558.91 18.25 o -4 -3 3 234.06 214.31 9.07 o -2 -3 3 472.15 437.16 12.73 o 0 -3 3 830.80 777.15 18.67 o 2 -3 3 920.37 980.43 32.98 o 4 -3 3 1.50 0.00 2.91 o 6 -3 3 399.63 388.13 10.86 o 8 -3 3 110.43 125.94 5.09 o 10 -3 3 170.30 170.68 6.16 o 12 -3 3 47.25 46.61 2.12 o -15 -2 3 107.30 106.27 3.38 o -13 -2 3 19.20 21.42 1.48 o -11 -2 3 687.32 714.95 13.07 o -9 -2 3 832.61 861.12 17.16 o -7 -2 3 363.47 402.15 13.74 o -5 -2 3 503.77 552.71 14.73 o -3 -2 3 1414.79 1439.74 67.44 o -1 -2 3 474.64 486.10 26.92 o 1 -2 3 1720.89 1585.07 62.54 o 3 -2 3 806.49 857.77 44.63 o 5 -2 3 796.14 934.18 30.20 o 7 -2 3 261.55 245.92 12.84 o 9 -2 3 425.70 457.23 17.67 o 11 -2 3 262.31 268.52 6.98 o 13 -2 3 30.90 35.15 2.31 o -16 -1 3 2.69 2.32 0.78 o -14 -1 3 25.14 21.95 1.57 o -12 -1 3 354.31 369.52 7.39 o -10 -1 3 1373.27 1543.19 26.39 o -8 -1 3 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