#------------------------------------------------------------------------------ #$Date: 2022-07-06 23:16:53 +0300 (Wed, 06 Jul 2022) $ #$Revision: 276683 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/26/2022630.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_2022630 _cell_angle_alpha 90.000 _cell_angle_beta 105.920 _cell_angle_gamma 90.000 _cell_length_a 10.0320 _cell_length_b 31.9550 _cell_length_c 13.2330 _exptl_crystal_F_000 1904.00 _reflns_d_resolution_high 0.7696 _cod_data_source_file hb7628Isup2.hkl _cod_data_source_block I _shelx_title ' 1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 457.86 _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 2 0 0 2330.38 2435.64 35.84 o 3 0 0 55.45 82.81 11.35 o 4 0 0 42586.00 45272.30 563.55 o 5 0 0 1453.80 1258.05 44.39 o 6 0 0 12078.26 12668.53 361.58 o 7 0 0 8.98 29.64 37.09 o 8 0 0 148.52 180.46 51.15 o 9 0 0 2986.25 3232.09 91.02 o 10 0 0 1311.05 1534.38 131.70 o 11 0 0 928.63 1004.54 92.99 o 12 0 0 130.82 79.58 28.98 o 2 1 0 1512.74 1566.71 21.10 o 3 1 0 967.89 1045.88 17.14 o 4 1 0 13477.85 13589.56 179.46 o 5 1 0 1781.80 1740.67 33.43 o 6 1 0 2321.58 2005.14 95.95 o 7 1 0 713.06 713.90 52.40 o 8 1 0 2247.47 2292.97 71.94 o 9 1 0 11.48 29.23 15.71 o 10 1 0 2279.14 2340.42 168.58 o 11 1 0 777.88 896.96 73.96 o 12 1 0 1154.59 1209.41 81.76 o 1 2 0 9178.68 8756.90 237.67 o 2 2 0 5.63 20.38 3.13 o 3 2 0 8432.49 9210.85 74.47 o 4 2 0 2429.45 2258.07 34.65 o 5 2 0 30718.64 31957.35 305.83 o 6 2 0 9608.22 9440.56 145.38 o 7 2 0 3069.57 3163.26 124.44 o 8 2 0 1790.30 1770.39 86.14 o 9 2 0 1161.36 1115.02 48.47 o 10 2 0 10.73 23.17 11.13 o 11 2 0 512.99 531.29 60.23 o 12 2 0 859.57 807.62 64.23 o 1 3 0 4360.78 4696.77 112.70 o 2 3 0 35.56 46.10 9.20 o 3 3 0 7644.65 8323.10 71.15 o 4 3 0 594.13 482.66 21.25 o 5 3 0 1059.57 1077.04 34.41 o 6 3 0 3120.07 2987.55 90.21 o 7 3 0 3635.75 3585.57 148.76 o 8 3 0 67.63 63.58 19.88 o 9 3 0 2072.08 2150.91 49.16 o 10 3 0 265.57 301.82 27.51 o 11 3 0 2715.45 3002.91 73.55 o 12 3 0 363.79 312.28 39.98 o 1 4 0 3779.15 3919.73 128.50 o 2 4 0 46032.45 47740.09 278.57 o 3 4 0 5.48 4.10 9.96 o 4 4 0 12856.77 13425.05 423.62 o 5 4 0 1173.56 1040.28 46.98 o 6 4 0 2064.54 1817.81 54.85 o 7 4 0 19.92 23.13 8.24 o 8 4 0 6022.28 5594.44 294.77 o 9 4 0 1557.92 1429.24 75.14 o 10 4 0 144.41 139.47 20.36 o 11 4 0 559.12 483.00 61.35 o 12 4 0 296.38 316.26 41.25 o 2 5 0 3018.69 3064.57 94.79 o 3 5 0 24025.86 26633.36 223.38 o 4 5 0 7362.14 7432.66 130.17 o 5 5 0 11743.09 12562.19 229.32 o 6 5 0 12.18 24.03 5.93 o 7 5 0 1647.20 1466.63 64.35 o 8 5 0 8958.99 8771.34 359.25 o 9 5 0 1070.72 1174.45 70.80 o 10 5 0 102.30 83.81 20.57 o 11 5 0 85.63 54.99 38.71 o 12 5 0 5026.74 6324.71 276.38 o 0 6 0 2385.37 2167.76 39.81 o 1 6 0 72947.02 76510.72 705.04 o 2 6 0 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58.52 o 11 8 0 196.06 143.62 26.36 o 12 8 0 705.43 575.94 104.56 o 1 9 0 26747.67 27365.59 565.42 o 2 9 0 4743.08 5721.01 223.62 o 3 9 0 3034.70 2656.70 53.58 o 4 9 0 2765.43 2439.91 75.34 o 5 9 0 1.85 27.63 6.12 o 6 9 0 2050.42 2113.50 63.91 o 7 9 0 3665.47 3496.49 117.99 o 8 9 0 3179.58 3031.67 103.67 o 9 9 0 102.55 76.85 10.62 o 10 9 0 78.38 61.97 17.00 o 11 9 0 31.54 16.74 9.36 o 12 9 0 2039.18 2693.12 268.17 o 0 10 0 29234.29 33253.74 252.31 o 1 10 0 8882.88 8197.19 204.26 o 2 10 0 24451.80 23465.53 1467.67 o 3 10 0 2505.27 2463.15 98.76 o 4 10 0 1978.35 1431.01 83.69 o 5 10 0 225.96 379.68 36.41 o 6 10 0 2178.00 1915.82 72.68 o 7 10 0 10909.83 11918.01 257.15 o 8 10 0 2111.25 2103.28 68.13 o 9 10 0 12.09 21.45 5.79 o 10 10 0 9.57 9.43 7.62 o 11 10 0 2138.43 2116.94 133.05 o 12 10 0 33.38 88.67 31.79 o 1 11 0 1252.56 1099.74 43.32 o 2 11 0 2006.35 1285.01 152.90 o 3 11 0 420.28 583.91 70.93 o 4 11 0 5464.73 5967.66 113.51 o 5 11 0 3061.62 3132.17 96.98 o 6 11 0 4067.72 4230.73 153.68 o 7 11 0 64.70 95.96 16.63 o 8 11 0 2728.14 2732.90 79.35 o 9 11 0 14.63 23.75 7.08 o 10 11 0 452.41 275.67 80.40 o 11 11 0 104.21 110.50 21.66 o 12 11 0 954.74 1195.72 108.13 o 0 12 0 887.31 728.28 42.43 o 1 12 0 11858.61 12435.10 324.83 o 2 12 0 4317.64 3892.91 199.20 o 3 12 0 14708.45 14749.97 2349.91 o 4 12 0 2070.02 1641.02 78.29 o 5 12 0 5525.67 5495.47 177.18 o 6 12 0 1796.19 1683.50 89.62 o 7 12 0 6954.43 7841.57 190.77 o 8 12 0 687.76 637.61 38.54 o 9 12 0 556.22 519.46 33.04 o 10 12 0 3117.78 3235.88 193.87 o 11 12 0 429.53 458.56 119.27 o 12 12 0 29.11 10.81 17.08 o 2 13 0 7225.50 7121.94 142.97 o 3 13 0 6199.44 5697.52 857.05 o 4 13 0 98.27 25.08 16.70 o 5 13 0 1316.82 1113.46 55.52 o 6 13 0 5411.08 5624.81 136.93 o 7 13 0 5991.78 5985.20 296.89 o 8 13 0 609.11 662.61 43.33 o 9 13 0 362.07 365.90 36.33 o 10 13 0 226.40 206.68 27.97 o 11 13 0 479.20 354.19 43.43 o 0 14 0 1797.07 1587.99 49.67 o 1 14 0 1074.83 1257.35 133.43 o 2 14 0 7082.05 7378.01 176.47 o 3 14 0 66.97 60.90 13.85 o 4 14 0 51.29 43.67 21.87 o 5 14 0 589.70 508.88 73.65 o 6 14 0 4562.73 4577.81 107.60 o 7 14 0 8535.04 8690.16 191.24 o 8 14 0 737.62 693.51 44.45 o 9 14 0 382.59 297.07 24.91 o 10 14 0 371.79 367.53 44.06 o 11 14 0 1699.14 1672.93 147.38 o 1 15 0 28024.34 29756.40 344.72 o 2 15 0 697.08 582.28 146.41 o 3 15 0 70.67 45.60 10.60 o 4 15 0 897.26 849.51 39.74 o 5 15 0 8483.76 8061.91 189.13 o 6 15 0 689.59 718.59 48.26 o 7 15 0 1475.98 1371.25 100.49 o 8 15 0 356.95 316.72 46.74 o 9 15 0 1491.71 1571.95 38.67 o 10 15 0 650.91 475.72 47.48 o 11 15 0 80.67 46.70 50.50 o 0 16 0 538.29 673.42 57.91 o 1 16 0 904.12 373.49 78.72 o 2 16 0 577.81 599.91 58.61 o 3 16 0 1877.65 1746.87 69.32 o 4 16 0 164.96 158.74 16.97 o 5 16 0 120.00 102.54 17.24 o 6 16 0 3355.82 2856.61 461.72 o 7 16 0 848.36 766.96 47.79 o 8 16 0 1422.98 1152.26 179.68 o 9 16 0 2085.46 2023.36 73.39 o 10 16 0 1647.60 1499.70 92.19 o 11 16 0 398.55 403.37 115.70 o 1 17 0 5396.52 4650.08 248.70 o 3 17 0 13.34 14.93 8.76 o 4 17 0 39.09 41.93 9.65 o 5 17 0 5937.13 6038.88 235.42 o 6 17 0 8533.10 8717.94 180.84 o 7 17 0 2723.93 2734.73 106.16 o 8 17 0 357.23 395.03 32.11 o 9 17 0 818.38 826.31 112.78 o 10 17 0 558.76 522.95 31.09 o 11 17 0 212.19 109.04 40.55 o 0 18 0 7339.13 7928.73 237.12 o 2 18 0 16329.37 15562.80 214.53 o 3 18 0 2959.21 2948.74 376.51 o 4 18 0 23.63 21.37 13.11 o 5 18 0 121.85 93.55 126.95 o 6 18 0 2424.38 2480.23 99.14 o 7 18 0 412.33 379.43 44.53 o 8 18 0 322.90 314.16 40.60 o 9 18 0 164.87 118.08 34.60 o 10 18 0 45.07 34.59 12.47 o 11 18 0 1823.01 1548.01 64.66 o 1 19 0 49405.55 46641.34 694.85 o 2 19 0 3910.67 2459.58 284.71 o 4 19 0 56.43 48.37 12.60 o 5 19 0 18583.12 19716.29 330.54 o 6 19 0 19.71 8.26 11.92 o 7 19 0 686.35 674.51 41.40 o 8 19 0 571.52 541.43 31.64 o 9 19 0 71.87 78.97 19.43 o 10 19 0 1622.57 1423.90 28.90 o 11 19 0 27.04 17.09 8.67 o 0 20 0 5145.11 5324.01 307.85 o 1 20 0 710.60 555.15 65.10 o 2 20 0 13714.12 12186.07 273.29 o 3 20 0 7585.58 8088.22 336.72 o 4 20 0 61.54 47.90 30.81 o 5 20 0 4912.67 4289.70 168.32 o 6 20 0 7.81 37.51 92.56 o 7 20 0 19.75 28.53 14.89 o 8 20 0 413.06 437.94 31.15 o 9 20 0 345.91 377.82 46.93 o 10 20 0 5.05 17.36 8.55 o 1 21 0 1991.87 1992.47 101.12 o 2 21 0 15313.96 14176.23 214.32 o 3 21 0 4.73 29.63 20.11 o 4 21 0 2205.05 2151.60 193.77 o 5 21 0 3208.41 2929.66 449.39 o 6 21 0 9090.67 9412.40 233.67 o 7 21 0 4165.57 4148.52 112.48 o 8 21 0 80.36 104.77 16.70 o 9 21 0 14.47 35.61 20.22 o 10 21 0 15.19 25.66 23.36 o 0 22 0 12531.31 12862.43 414.36 o 2 22 0 1633.17 626.51 58.39 o 3 22 0 4494.64 4694.50 111.08 o 4 22 0 4102.82 4336.71 216.91 o 5 22 0 53.29 198.53 60.12 o 6 22 0 3398.11 2785.46 116.13 o 7 22 0 289.09 296.99 38.28 o 8 22 0 49.57 50.73 9.61 o 9 22 0 43.19 83.45 22.06 o 10 22 0 1360.07 1260.64 199.72 o 1 23 0 24210.88 26093.10 502.20 o 2 23 0 2156.91 1596.23 97.97 o 3 23 0 66.88 32.40 15.30 o 4 23 0 756.37 652.38 78.07 o 5 23 0 11525.83 11880.81 379.97 o 6 23 0 658.04 709.93 94.64 o 7 23 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1 31 0 2595.58 2515.13 88.88 o 2 31 0 495.21 488.83 42.71 o 3 31 0 232.90 265.77 31.02 o 4 31 0 382.54 332.83 71.80 o 5 31 0 1713.46 1707.33 183.28 o 6 31 0 258.11 319.18 25.20 o 7 31 0 180.07 126.66 21.90 o 8 31 0 905.12 983.62 73.85 o 0 32 0 1468.49 1533.06 93.43 o 2 32 0 678.56 811.42 97.53 o 3 32 0 25.05 39.48 11.32 o 4 32 0 5629.40 6545.46 220.51 o 5 32 0 488.15 379.97 55.36 o 6 32 0 285.93 277.03 35.43 o 7 32 0 1993.01 2087.37 176.69 o 1 33 0 88.37 154.29 31.36 o 3 33 0 77.44 63.11 26.60 o 4 33 0 157.48 162.54 30.53 o 5 33 0 1734.88 1914.70 121.89 o 6 33 0 659.10 660.81 46.00 o 7 33 0 1340.82 1340.34 149.44 o 0 34 0 2125.01 2073.19 69.92 o 1 34 0 4897.90 5105.96 136.89 o 2 34 0 241.10 377.16 51.04 o 3 34 0 28.88 25.08 15.29 o 4 34 0 421.10 567.18 40.49 o 5 34 0 925.00 943.52 50.12 o 6 34 0 10.84 33.68 29.12 o 7 34 0 97.17 53.70 17.82 o 2 35 0 1069.68 1092.27 68.27 o 3 35 0 533.08 558.11 35.00 o 4 35 0 3705.77 3817.47 1834.34 o 5 35 0 230.52 254.12 25.10 o 6 35 0 293.26 269.72 38.84 o 0 36 0 647.46 661.98 73.96 o 1 36 0 491.53 532.11 61.09 o 2 36 0 152.09 170.92 26.92 o 3 36 0 30.38 65.03 14.91 o 4 36 0 2220.48 2411.76 143.81 o 5 36 0 546.32 562.05 45.62 o 6 36 0 391.18 282.57 37.83 o 1 37 0 74.98 59.72 14.25 o 2 37 0 703.71 769.07 48.84 o 3 37 0 1497.10 1594.82 90.96 o 4 37 0 672.12 771.46 142.73 o 5 37 0 1300.67 1423.46 141.00 o 0 38 0 6502.88 7006.13 211.77 o 1 38 0 121.95 139.34 25.62 o 2 38 0 747.17 894.03 105.10 o 3 38 0 56.98 64.86 18.46 o 4 38 0 972.70 939.87 68.34 o 5 38 0 107.00 101.42 25.08 o 1 39 0 928.27 1266.22 119.16 o 2 39 0 1202.12 1377.05 104.35 o 3 39 0 1021.76 1223.34 91.57 o 4 39 0 1169.98 1279.19 109.43 o 0 40 0 1199.69 1251.71 128.68 o 1 40 0 2322.92 2530.70 248.49 o 2 40 0 78.60 131.40 30.60 o 3 40 0 37.54 142.08 43.69 o 1 41 0 153.47 229.24 56.44 o -12 1 1 2076.56 2300.01 103.21 o -11 1 1 572.20 505.98 77.30 o -10 1 1 447.24 494.55 26.34 o -9 1 1 680.44 693.88 47.78 o -8 1 1 46.18 52.55 11.53 o -7 1 1 35.68 64.30 10.63 o -6 1 1 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252.83 o 6 2 1 3392.84 3457.56 87.30 o 7 2 1 89.81 83.19 22.70 o 8 2 1 1364.64 1086.74 143.18 o 9 2 1 102.67 90.95 31.03 o 10 2 1 47.39 47.99 21.88 o 11 2 1 9.49 12.11 19.90 o 12 2 1 48.07 31.16 12.99 o -12 3 1 2585.32 2748.36 195.37 o -11 3 1 346.50 351.50 32.61 o -10 3 1 4084.68 4625.21 89.81 o -9 3 1 11.17 58.37 27.47 o -8 3 1 283.14 317.13 23.95 o -7 3 1 3036.48 3126.15 84.89 o -6 3 1 932.20 1093.85 25.40 o -5 3 1 2687.60 2588.68 47.04 o -4 3 1 608.22 654.94 29.12 o -3 3 1 38232.39 41458.39 548.23 o -2 3 1 34.94 50.18 6.03 o -1 3 1 22027.12 24562.58 134.81 o 0 3 1 1503.86 1308.60 66.83 o 1 3 1 33832.94 32832.76 427.33 o 2 3 1 3948.99 3885.29 86.08 o 3 3 1 2458.19 2564.76 44.90 o 4 3 1 2846.98 2972.01 67.55 o 5 3 1 16144.52 16957.57 195.68 o 6 3 1 9300.80 9319.78 174.96 o 7 3 1 7234.33 7169.06 150.89 o 8 3 1 2175.92 2139.68 102.81 o 9 3 1 45.11 32.46 13.40 o 10 3 1 88.90 101.12 31.25 o 11 3 1 1739.35 1846.73 89.69 o 12 3 1 12.04 40.46 42.71 o -12 4 1 164.66 185.63 22.32 o -11 4 1 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