#------------------------------------------------------------------------------ #$Date: 2020-06-06 01:30:59 +0300 (Sat, 06 Jun 2020) $ #$Revision: 252950 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/21/2022149.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_2022149 _cell_angle_alpha 90.000 _cell_angle_beta 105.374 _cell_angle_gamma 90.000 _cell_length_a 18.7572 _cell_length_b 13.2095 _cell_length_c 16.7500 _exptl_crystal_F_000 1632.00 _reflns_d_resolution_high 0.7589 _cod_data_source_file sk3748Icsup2.hkl _cod_data_source_block Ic _shelx_title ' 392cg' _shelx_refln_list_code 4 _shelx_f_calc_maximum 266.48 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 0 477.72 424.33 15.37 o 4 0 0 33124.82 30428.90 428.18 o 6 0 0 2315.67 2400.87 46.83 o 8 0 0 76.27 98.40 27.82 o 10 0 0 5045.87 5889.62 85.36 o 12 0 0 2142.89 2202.14 46.70 o 14 0 0 1590.17 1765.57 95.94 o 16 0 0 62.51 78.89 35.34 o 18 0 0 62.96 53.47 23.44 o 20 0 0 400.90 466.25 36.48 o 22 0 0 552.38 590.18 74.24 o 5 1 0 4321.27 4160.75 44.38 o 7 1 0 4.76 7.59 5.06 o 9 1 0 5111.56 5327.11 60.20 o 11 1 0 1897.90 1846.29 31.75 o 13 1 0 540.37 604.05 20.69 o 15 1 0 7.88 33.54 12.88 o 17 1 0 182.92 228.20 17.53 o 19 1 0 9.05 -4.92 22.00 o 21 1 0 112.32 122.97 26.19 o 23 1 0 331.02 339.83 40.14 o 0 2 0 198.18 187.60 7.47 o 2 2 0 1922.43 1694.59 23.82 o 4 2 0 18539.23 17453.67 258.60 o 6 2 0 10801.80 10853.79 118.92 o 8 2 0 12502.70 13408.25 130.52 o 10 2 0 222.49 268.47 13.21 o 12 2 0 3.62 7.91 9.32 o 14 2 0 359.94 327.01 16.47 o 16 2 0 145.32 175.28 15.61 o 18 2 0 363.72 365.21 27.58 o 20 2 0 1350.90 1289.21 50.49 o 22 2 0 16.24 -3.00 27.61 o 1 3 0 1001.59 839.08 13.29 o 3 3 0 59.62 67.13 5.72 o 5 3 0 319.71 228.75 12.58 o 7 3 0 207.73 211.00 10.19 o 9 3 0 1468.86 1796.48 47.26 o 11 3 0 958.32 933.99 31.37 o 13 3 0 780.41 835.16 30.73 o 15 3 0 425.23 387.94 26.29 o 17 3 0 603.22 708.21 30.71 o 19 3 0 1726.57 1666.69 47.25 o 21 3 0 15.65 7.80 26.01 o 23 3 0 613.56 687.77 73.90 o 0 4 0 278.65 319.49 14.28 o 2 4 0 1770.94 1870.66 25.32 o 4 4 0 6054.86 6132.94 62.14 o 6 4 0 321.69 279.57 16.55 o 8 4 0 96.68 145.80 11.53 o 10 4 0 610.44 622.89 58.96 o 12 4 0 162.79 268.40 22.20 o 14 4 0 1847.14 1640.57 42.54 o 16 4 0 2139.13 2261.17 53.80 o 18 4 0 924.10 841.29 35.48 o 20 4 0 31.33 42.05 22.02 o 22 4 0 1137.16 1198.25 46.13 o 1 5 0 55.05 53.97 5.85 o 3 5 0 2246.10 2266.77 27.45 o 5 5 0 390.38 300.10 16.47 o 7 5 0 546.69 552.67 14.93 o 9 5 0 1448.24 1402.88 23.13 o 11 5 0 18.78 15.65 12.25 o 13 5 0 1256.56 1123.77 36.29 o 15 5 0 295.02 293.68 23.19 o 17 5 0 552.30 490.61 27.50 o 19 5 0 1543.27 1559.32 183.64 o 21 5 0 964.51 1035.47 84.38 o 0 6 0 2938.61 2852.42 48.32 o 2 6 0 1972.12 2114.63 30.51 o 4 6 0 1650.03 1761.77 27.73 o 6 6 0 202.10 274.64 14.59 o 8 6 0 180.72 170.22 16.63 o 10 6 0 0.10 9.28 18.10 o 12 6 0 10.30 31.98 18.86 o 14 6 0 13.31 31.06 16.36 o 16 6 0 19.90 30.30 18.44 o 18 6 0 668.58 732.69 59.49 o 20 6 0 832.97 749.27 97.27 o 22 6 0 183.66 477.23 97.30 o 1 7 0 262.55 234.09 12.07 o 3 7 0 12366.05 13060.98 109.00 o 5 7 0 950.53 850.30 22.12 o 7 7 0 1295.51 1315.75 32.08 o 9 7 0 678.78 555.80 22.71 o 11 7 0 258.37 277.09 22.79 o 13 7 0 4454.84 4353.34 77.24 o 15 7 0 2623.47 2604.94 63.72 o 17 7 0 55.93 74.18 40.66 o 19 7 0 2.91 0.99 54.23 o 21 7 0 191.66 158.36 118.67 o 0 8 0 2423.24 2597.68 51.78 o 2 8 0 2063.44 2112.44 33.15 o 4 8 0 414.08 438.21 19.77 o 6 8 0 13.49 13.08 11.64 o 8 8 0 1182.61 1250.79 32.28 o 10 8 0 8490.16 8129.98 87.69 o 12 8 0 243.40 280.66 24.72 o 14 8 0 1767.35 1676.00 77.93 o 16 8 0 2.86 27.71 21.74 o 18 8 0 13.99 122.54 57.77 o 20 8 0 503.69 512.18 82.48 o 1 9 0 952.70 1047.68 26.37 o 3 9 0 164.89 133.07 13.56 o 5 9 0 2832.73 2701.73 43.32 o 7 9 0 120.49 133.05 14.64 o 9 9 0 325.66 331.88 20.40 o 11 9 0 3503.49 3321.88 48.70 o 13 9 0 2152.42 2125.76 93.21 o 15 9 0 14.08 28.34 22.31 o 17 9 0 86.04 86.95 75.05 o 19 9 0 240.38 193.79 108.99 o 0 10 0 14.92 1.86 15.83 o 2 10 0 2404.36 2274.76 41.06 o 4 10 0 242.94 190.39 17.22 o 6 10 0 2119.24 1983.40 42.01 o 8 10 0 981.42 958.83 32.47 o 10 10 0 175.57 181.30 21.73 o 12 10 0 4.39 8.99 22.71 o 14 10 0 777.52 693.29 47.97 o 16 10 0 233.73 243.02 67.38 o 18 10 0 76.86 99.57 85.61 o 1 11 0 134.46 160.27 16.73 o 3 11 0 559.16 571.20 26.58 o 5 11 0 4939.51 4855.00 73.86 o 7 11 0 545.64 535.94 26.81 o 9 11 0 1215.23 1153.28 45.85 o 11 11 0 481.24 480.79 27.31 o 13 11 0 126.48 116.45 33.23 o 15 11 0 312.16 276.50 38.38 o 17 11 0 433.32 283.83 83.38 o 0 12 0 6213.79 5985.62 124.80 o 2 12 0 1516.34 1521.75 42.61 o 4 12 0 687.38 628.49 30.22 o 6 12 0 2790.73 2582.48 56.83 o 8 12 0 123.31 140.01 27.33 o 10 12 0 1.07 19.60 32.50 o 12 12 0 1442.97 1442.18 59.79 o 14 12 0 175.38 237.75 38.92 o 16 12 0 69.65 112.68 55.52 o 1 13 0 3350.81 3205.08 66.96 o 3 13 0 139.82 195.86 23.80 o 5 13 0 76.50 59.79 26.91 o 7 13 0 128.52 63.03 26.13 o 9 13 0 667.90 568.49 38.81 o 11 13 0 3.36 16.91 34.58 o 13 13 0 187.65 175.87 44.56 o 15 13 0 160.79 141.19 53.86 o 0 14 0 15.57 30.84 32.11 o 2 14 0 0.43 25.37 22.27 o 4 14 0 2023.69 1863.78 58.50 o 6 14 0 76.92 30.47 29.40 o 8 14 0 14.65 -30.27 30.27 o 10 14 0 700.99 942.07 91.09 o 12 14 0 990.57 1060.41 66.28 o 14 14 0 816.58 756.65 67.45 o 1 15 0 18.05 0.53 30.56 o 3 15 0 260.72 251.92 55.25 o 5 15 0 108.96 179.63 44.68 o 7 15 0 110.68 110.25 48.18 o 9 15 0 556.69 638.44 99.51 o 11 15 0 0.04 5.38 46.93 o 0 16 0 284.50 269.79 57.85 o 2 16 0 59.55 8.37 52.43 o 4 16 0 0.01 -18.97 39.36 o 6 16 0 0.34 -6.93 40.82 o 8 16 0 227.43 133.64 60.59 o 1 17 0 192.77 229.99 45.33 o 3 17 0 700.57 681.30 96.02 o 5 17 0 394.44 317.62 85.24 o -23 1 1 15.02 23.41 30.53 o -21 1 1 1069.48 1128.81 52.55 o -19 1 1 1999.63 1730.10 44.52 o -17 1 1 522.86 484.64 23.99 o -15 1 1 4584.84 4517.83 66.96 o -13 1 1 47.12 39.66 8.91 o -11 1 1 7777.27 8536.21 81.43 o -9 1 1 10026.55 11309.43 100.86 o -7 1 1 31583.57 31005.79 359.18 o -5 1 1 58.35 52.75 4.94 o -3 1 1 22586.21 19908.37 201.64 o -1 1 1 2139.24 1113.74 58.94 o 1 1 1 11786.59 10378.20 123.85 o 3 1 1 8110.35 7611.94 82.67 o 5 1 1 405.71 374.73 14.28 o 7 1 1 7313.40 7375.76 86.21 o 9 1 1 1823.26 1877.72 34.11 o 11 1 1 530.59 521.99 20.19 o 13 1 1 38.57 32.48 11.96 o 15 1 1 355.45 342.94 21.39 o 17 1 1 907.93 746.85 30.46 o 19 1 1 227.79 205.93 21.51 o 21 1 1 276.19 332.55 33.95 o 23 1 1 956.99 1179.33 91.94 o -22 2 1 98.52 65.10 27.92 o -20 2 1 171.10 193.29 23.24 o -18 2 1 555.24 653.51 29.91 o -16 2 1 234.00 237.24 18.18 o -14 2 1 7.13 0.27 11.12 o -12 2 1 7515.76 7711.12 85.15 o -10 2 1 2926.52 3154.71 47.88 o -8 2 1 41891.51 41427.88 419.13 o -6 2 1 5252.62 5252.55 56.74 o -4 2 1 59048.81 52910.93 609.12 o -2 2 1 902.56 827.60 11.04 o 0 2 1 5759.71 5378.75 47.23 o 2 2 1 2265.74 2161.25 27.10 o 4 2 1 2428.52 2338.51 30.25 o 6 2 1 1727.47 1926.54 28.19 o 8 2 1 10896.16 11455.52 115.57 o 10 2 1 4298.90 4651.44 58.14 o 12 2 1 238.18 199.48 21.90 o 14 2 1 334.64 318.25 19.22 o 16 2 1 2347.96 2155.33 41.86 o 18 2 1 37.79 27.29 17.30 o 20 2 1 37.97 1.30 26.52 o 22 2 1 5.04 -13.46 31.85 o -23 3 1 1758.91 1857.07 86.75 o -21 3 1 246.14 270.17 32.63 o -19 3 1 2682.02 2450.85 54.13 o -17 3 1 573.54 478.22 25.28 o -15 3 1 443.31 468.45 21.70 o -13 3 1 342.62 252.30 14.62 o -11 3 1 1990.59 1991.87 38.29 o -9 3 1 1240.22 1142.83 25.57 o -7 3 1 3.03 10.26 7.93 o -5 3 1 12140.24 11927.20 117.45 o -3 3 1 35786.12 32575.16 526.64 o -1 3 1 9338.99 9391.26 72.81 o 1 3 1 2804.00 2590.49 27.77 o 3 3 1 4713.55 4345.11 75.82 o 5 3 1 48.54 39.64 6.34 o 7 3 1 58.61 64.42 8.32 o 9 3 1 296.15 410.67 17.34 o 11 3 1 250.46 211.57 14.01 o 13 3 1 170.62 156.85 19.15 o 15 3 1 5946.10 5826.61 76.01 o 17 3 1 1012.30 1016.92 38.44 o 19 3 1 1.42 -0.65 21.67 o 21 3 1 21.87 48.00 34.06 o 23 3 1 5.73 98.29 47.63 o -22 4 1 116.90 114.91 60.78 o -20 4 1 139.24 190.96 46.94 o -18 4 1 87.95 76.65 15.01 o -16 4 1 563.69 533.45 28.41 o -14 4 1 1405.96 1417.32 37.16 o -12 4 1 130.16 117.77 19.00 o -10 4 1 1707.08 1618.96 43.90 o -8 4 1 11.15 7.66 7.07 o -6 4 1 1140.80 1266.77 17.57 o -4 4 1 2684.82 2795.20 30.96 o -2 4 1 1308.30 1293.93 17.81 o 0 4 1 1812.48 1789.47 21.93 o 2 4 1 9409.40 9655.24 83.37 o 4 4 1 128.47 110.06 8.14 o 6 4 1 162.68 166.53 10.99 o 8 4 1 3125.25 3269.72 45.47 o 10 4 1 1756.79 1631.58 31.18 o 12 4 1 26.17 35.43 10.56 o 14 4 1 227.79 189.98 21.66 o 16 4 1 146.18 130.92 22.21 o 18 4 1 0.00 23.20 22.70 o 20 4 1 383.33 507.33 41.36 o 22 4 1 3.33 28.27 70.71 o -23 5 1 4.97 19.27 76.69 o -21 5 1 1.36 26.61 48.54 o -19 5 1 919.37 885.27 58.95 o -17 5 1 0.88 -29.18 29.18 o -15 5 1 408.19 502.83 40.19 o -13 5 1 493.01 409.46 33.63 o -11 5 1 4.61 16.98 14.06 o -9 5 1 92.88 121.75 11.11 o -7 5 1 90.32 117.92 9.30 o -5 5 1 9143.14 9992.32 98.32 o -3 5 1 9740.09 10234.07 83.59 o -1 5 1 6808.24 6491.54 57.77 o 1 5 1 552.16 551.26 14.94 o 3 5 1 60.17 106.04 8.44 o 5 5 1 665.20 614.06 17.77 o 7 5 1 144.75 70.53 10.02 o 9 5 1 2059.64 2407.58 34.75 o 11 5 1 2021.34 2047.95 31.53 o 13 5 1 217.18 244.91 22.98 o 15 5 1 1326.01 1336.48 56.59 o 17 5 1 2225.14 2114.69 59.10 o 19 5 1 806.05 743.40 55.74 o 21 5 1 32.17 -34.44 34.44 o -22 6 1 603.76 747.41 90.81 o -20 6 1 38.79 -15.93 104.78 o -18 6 1 13.83 102.66 40.80 o -16 6 1 426.35 528.19 47.82 o -14 6 1 1124.19 1046.28 71.30 o -12 6 1 3037.15 2902.80 70.14 o -10 6 1 1303.64 1366.87 35.37 o -8 6 1 317.89 453.50 14.17 o -6 6 1 6017.38 6417.24 70.52 o -4 6 1 2.20 6.46 6.17 o -2 6 1 81.04 57.05 7.32 o 0 6 1 2596.06 2682.52 33.16 o 2 6 1 22173.50 23035.80 187.78 o 4 6 1 40.32 35.36 8.34 o 6 6 1 575.87 702.18 20.75 o 8 6 1 3661.58 3714.75 48.08 o 10 6 1 2473.76 2388.58 36.31 o 12 6 1 1034.68 1079.36 38.93 o 14 6 1 10955.63 10894.26 145.76 o 16 6 1 253.69 301.58 28.53 o 18 6 1 1268.41 1195.32 57.73 o 20 6 1 617.29 723.85 84.09 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2032.24 2120.34 35.75 o 4 8 1 379.12 377.94 18.94 o 6 8 1 15.75 25.25 11.94 o 8 8 1 204.01 200.88 19.31 o 10 8 1 6069.70 6095.23 74.31 o 12 8 1 1984.84 1979.01 55.60 o 14 8 1 0.00 19.50 21.70 o 16 8 1 389.63 425.73 39.35 o 18 8 1 129.19 147.97 27.85 o 20 8 1 73.21 276.03 78.39 o -19 9 1 34.52 136.91 67.78 o -17 9 1 281.58 416.15 67.96 o -15 9 1 7.61 19.13 40.65 o -13 9 1 950.14 905.04 48.10 o -11 9 1 553.46 485.82 52.69 o -9 9 1 384.01 401.45 23.05 o -7 9 1 13.56 17.09 11.27 o -5 9 1 1774.66 1708.43 34.34 o -3 9 1 542.63 483.09 25.93 o -1 9 1 2591.09 2545.38 38.87 o 1 9 1 3206.11 3167.57 46.60 o 3 9 1 3704.41 3751.40 51.85 o 5 9 1 61.29 56.99 13.00 o 7 9 1 1166.53 1079.73 35.74 o 9 9 1 5308.63 5117.42 78.42 o 11 9 1 989.71 871.62 29.40 o 13 9 1 130.13 160.37 25.99 o 15 9 1 35.47 15.14 26.23 o 17 9 1 95.87 153.09 29.29 o 19 9 1 208.00 350.09 82.09 o -18 10 1 0.64 -66.34 66.34 o -16 10 1 90.21 78.24 107.25 o -14 10 1 1222.89 1239.85 73.15 o -12 10 1 123.35 116.98 24.46 o -10 10 1 89.94 79.13 15.10 o -8 10 1 2363.95 2235.95 47.36 o -6 10 1 1303.15 1226.16 33.34 o -4 10 1 281.97 281.18 22.10 o -2 10 1 1602.24 1650.89 34.24 o 0 10 1 13.69 8.07 11.37 o 2 10 1 5719.09 5472.91 68.27 o 4 10 1 410.83 427.42 25.19 o 6 10 1 87.88 90.74 16.82 o 8 10 1 50.05 27.70 18.64 o 10 10 1 0.05 19.79 16.13 o 12 10 1 59.36 51.63 20.91 o 14 10 1 762.28 711.67 50.23 o 16 10 1 24.67 73.75 30.61 o 18 10 1 272.16 349.97 82.74 o -17 11 1 193.93 126.77 76.10 o -15 11 1 79.54 -39.51 87.68 o -13 11 1 1309.53 1339.70 60.18 o -11 11 1 646.31 557.59 31.25 o -9 11 1 2280.35 2167.03 44.36 o -7 11 1 2079.70 2078.58 67.94 o -5 11 1 10.49 0.03 14.95 o -3 11 1 9.05 -5.35 13.06 o -1 11 1 5656.59 5754.00 69.03 o 1 11 1 61.91 54.72 14.52 o 3 11 1 794.90 748.89 30.83 o 5 11 1 6450.07 6419.91 80.42 o 7 11 1 1702.96 1566.69 44.38 o 9 11 1 91.98 84.56 23.64 o 11 11 1 44.98 13.23 18.81 o 13 11 1 36.08 53.19 33.53 o 15 11 1 7.39 -8.22 31.48 o 17 11 1 1731.85 1872.44 173.02 o -16 12 1 332.06 191.37 100.62 o -14 12 1 11.69 20.54 53.15 o -12 12 1 472.28 478.08 43.75 o -10 12 1 72.60 120.62 27.72 o -8 12 1 26.79 34.86 19.68 o -6 12 1 0.75 -17.38 17.38 o -4 12 1 1847.33 1677.06 50.73 o -2 12 1 39.35 36.51 16.59 o 0 12 1 844.88 839.02 33.43 o 2 12 1 882.40 817.39 34.31 o 4 12 1 2555.45 2586.76 52.18 o 6 12 1 1338.00 1146.52 48.32 o 8 12 1 21.27 -13.38 21.61 o 10 12 1 33.29 -15.72 24.79 o 12 12 1 412.01 424.04 30.80 o 14 12 1 156.30 133.67 46.95 o 16 12 1 28.13 53.66 54.94 o -15 13 1 6.26 -48.27 100.56 o -13 13 1 92.84 85.97 40.47 o -11 13 1 133.63 81.41 25.91 o -9 13 1 253.49 224.16 32.99 o -7 13 1 84.83 39.72 22.89 o -5 13 1 1395.95 1324.52 54.39 o -3 13 1 1380.92 1176.60 46.22 o -1 13 1 0.04 1.51 21.34 o 1 13 1 110.38 72.01 22.94 o 3 13 1 102.41 84.45 22.57 o 5 13 1 76.57 133.59 25.74 o 7 13 1 161.37 176.38 34.12 o 9 13 1 69.25 78.98 26.90 o 11 13 1 10.19 -5.45 27.90 o 13 13 1 327.41 372.07 53.33 o 15 13 1 1312.58 1720.92 195.89 o -14 14 1 58.24 306.56 114.78 o -12 14 1 222.60 117.47 47.49 o -10 14 1 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