#------------------------------------------------------------------------------ #$Date: 2022-06-30 04:58:50 +0300 (Thu, 30 Jun 2022) $ #$Revision: 276425 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/26/2022628.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_2022628 _cell_angle_alpha 90.000 _cell_angle_beta 92.048 _cell_angle_gamma 90.000 _cell_length_a 10.2264 _cell_length_b 5.3123 _cell_length_c 23.2813 _exptl_crystal_F_000 608.00 _reflns_d_resolution_high 0.7705 _cod_data_source_file ef303035DEP_u008226NBSsup4.hkl _cod_data_source_block 35DEP_u008226NBS _shelx_title ' eb1010_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 256.35 _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 1141.15 1238.83 27.17 o 4 0 0 19969.18 19773.48 335.56 o 6 0 0 642.78 591.95 23.66 o 8 0 0 2611.13 2590.75 67.60 o 10 0 0 3241.92 3300.55 156.92 o 12 0 0 683.25 617.06 55.69 o 1 1 0 811.10 820.91 13.75 o 2 1 0 6019.97 5945.12 79.86 o 3 1 0 302.25 266.18 8.14 o 4 1 0 265.01 219.41 8.64 o 5 1 0 127.05 109.53 7.87 o 6 1 0 7945.07 7956.38 102.94 o 7 1 0 486.94 451.56 17.72 o 8 1 0 588.93 559.16 34.78 o 9 1 0 568.52 592.04 22.94 o 10 1 0 435.89 494.86 30.34 o 11 1 0 430.78 464.29 24.49 o 12 1 0 1345.88 1357.59 46.63 o 13 1 0 2.96 -16.16 27.20 o 0 2 0 2909.60 2799.96 52.19 o 1 2 0 6907.05 6864.19 84.50 o 2 2 0 833.38 862.46 17.43 o 3 2 0 658.51 616.08 15.87 o 4 2 0 670.29 590.19 15.07 o 5 2 0 679.14 630.80 13.83 o 6 2 0 547.33 532.00 14.32 o 7 2 0 76.41 75.13 9.82 o 8 2 0 214.62 200.86 17.64 o 9 2 0 2742.88 2720.34 55.72 o 10 2 0 235.04 249.22 32.48 o 11 2 0 161.63 171.04 23.86 o 12 2 0 133.85 139.51 25.54 o 1 3 0 2391.25 2307.01 33.41 o 2 3 0 1123.56 1176.05 24.00 o 3 3 0 4870.25 4760.35 70.88 o 4 3 0 224.93 221.95 12.64 o 5 3 0 1419.91 1418.08 31.08 o 6 3 0 653.49 619.40 20.15 o 7 3 0 6409.85 6550.89 100.95 o 8 3 0 19.59 -3.42 13.50 o 9 3 0 193.96 155.28 20.09 o 10 3 0 37.82 43.45 19.83 o 11 3 0 2430.74 2469.49 61.79 o 0 4 0 560.90 521.76 22.33 o 1 4 0 630.85 554.77 18.49 o 2 4 0 39.29 31.62 9.02 o 3 4 0 793.43 794.24 23.45 o 4 4 0 1116.93 1093.08 32.11 o 5 4 0 2848.66 2872.90 52.81 o 6 4 0 12.36 7.12 13.19 o 7 4 0 141.80 163.67 18.18 o 8 4 0 82.00 75.63 18.58 o 9 4 0 1466.43 1500.94 46.27 o 10 4 0 92.95 128.34 25.11 o 1 5 0 504.53 524.71 24.89 o 2 5 0 4493.73 4671.28 75.73 o 3 5 0 1029.81 1076.77 31.82 o 4 5 0 15.23 8.82 16.27 o 5 5 0 45.29 37.67 15.82 o 6 5 0 889.04 937.36 34.60 o 7 5 0 236.38 237.25 23.66 o 8 5 0 348.94 352.86 33.20 o 9 5 0 22.97 10.78 32.19 o 0 6 0 1716.41 1676.06 87.40 o 1 6 0 191.36 238.55 23.73 o 2 6 0 171.35 135.04 22.24 o 3 6 0 20.33 28.07 20.34 o 4 6 0 2339.87 2345.22 60.93 o 5 6 0 132.12 102.24 26.18 o 6 6 0 842.06 959.05 52.93 o -13 0 1 2235.25 2271.78 77.58 o -11 0 1 610.15 688.49 40.21 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1207.13 27.90 o 9 1 1 2187.48 2199.09 42.04 o 10 1 1 12.96 -9.66 12.44 o 11 1 1 1636.03 1619.10 41.67 o 12 1 1 737.03 743.31 43.00 o 13 1 1 1041.58 1093.03 77.47 o -12 2 1 1491.64 1556.63 61.31 o -11 2 1 314.65 338.51 27.62 o -10 2 1 13.78 22.96 17.02 o -9 2 1 19.24 21.02 14.74 o -8 2 1 4252.01 4374.85 73.89 o -7 2 1 1603.71 1638.85 31.35 o -6 2 1 395.76 401.56 12.85 o -5 2 1 177.74 169.38 8.15 o -4 2 1 6634.37 6562.65 77.29 o -3 2 1 5250.09 5247.67 74.57 o -2 2 1 166.93 229.72 9.30 o -1 2 1 9.98 1.47 3.35 o 0 2 1 9961.41 9964.52 120.50 o 1 2 1 1506.84 1397.85 20.70 o 2 2 1 2747.52 2647.01 40.34 o 3 2 1 2.07 0.01 5.19 o 4 2 1 414.87 388.11 17.83 o 5 2 1 4573.07 4583.74 69.68 o 6 2 1 2167.69 2031.95 30.57 o 7 2 1 155.69 133.13 12.03 o 8 2 1 456.93 430.13 26.58 o 9 2 1 86.82 92.40 16.52 o 10 2 1 2198.84 2250.46 78.30 o 11 2 1 810.34 866.37 37.35 o 12 2 1 58.53 58.65 23.37 o -11 3 1 190.72 188.07 25.56 o -10 3 1 3328.59 3502.92 80.78 o -9 3 1 1.18 8.65 16.42 o -8 3 1 11.95 17.86 14.45 o 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5334.08 85.97 o 7 4 1 751.05 736.34 29.46 o 8 4 1 67.59 71.05 18.64 o 9 4 1 341.87 356.27 26.75 o 10 4 1 2233.59 2334.20 59.68 o -9 5 1 179.02 213.66 37.60 o -8 5 1 112.91 127.47 26.74 o -7 5 1 87.41 80.51 30.79 o -6 5 1 745.22 821.12 35.89 o -5 5 1 1334.59 1401.06 43.00 o -4 5 1 4.64 15.76 14.22 o -3 5 1 30.06 39.59 13.98 o -2 5 1 707.94 726.96 26.34 o -1 5 1 1417.48 1441.76 38.98 o 0 5 1 494.79 548.93 25.42 o 1 5 1 209.68 230.11 19.20 o 2 5 1 225.94 229.51 17.42 o 3 5 1 726.97 746.52 27.28 o 4 5 1 392.08 411.16 22.49 o 5 5 1 165.38 200.68 22.57 o 6 5 1 14.77 8.85 17.27 o 7 5 1 584.90 584.78 37.64 o 8 5 1 723.16 740.52 38.17 o 9 5 1 537.12 495.99 59.77 o -6 6 1 17.28 43.93 26.94 o -5 6 1 120.63 116.16 26.17 o -4 6 1 192.62 214.85 30.56 o -3 6 1 3400.14 3318.00 83.98 o -2 6 1 81.27 75.12 20.40 o -1 6 1 0.53 6.28 18.30 o 0 6 1 0.97 -10.27 17.98 o 1 6 1 2484.35 2422.14 59.27 o 2 6 1 34.49 43.39 19.98 o 3 6 1 16.69 -8.76 19.59 o 4 6 1 15.01 23.53 24.80 o 5 6 1 1336.52 1357.01 57.78 o 6 6 1 12.65 -5.00 29.36 o -12 0 2 1167.13 1297.13 99.82 o -10 0 2 434.92 431.29 37.87 o -8 0 2 2557.17 2662.68 63.07 o -6 0 2 15607.04 16387.34 284.25 o -4 0 2 1670.41 1664.83 67.15 o -2 0 2 35042.34 34475.57 574.78 o 2 0 2 242.69 195.37 7.41 o 4 0 2 2051.31 1972.61 42.20 o 6 0 2 170.50 131.38 13.37 o 8 0 2 2017.10 1869.65 50.45 o 10 0 2 3125.38 3398.85 82.96 o 12 0 2 1306.97 1329.44 56.66 o -13 1 2 1146.36 1154.89 56.23 o -12 1 2 753.95 766.42 42.09 o -11 1 2 157.44 167.88 19.73 o -10 1 2 871.67 921.16 30.04 o -9 1 2 1329.13 1326.62 31.74 o -8 1 2 1568.13 1503.80 41.45 o -7 1 2 562.61 574.85 17.93 o -6 1 2 1438.04 1427.11 26.42 o -5 1 2 2924.23 3012.15 39.28 o -4 1 2 2819.39 2642.00 37.99 o -3 1 2 27.45 42.54 3.82 o -2 1 2 1882.27 1925.45 24.16 o -1 1 2 11.95 14.61 2.89 o 0 1 2 11599.71 11877.97 141.02 o 1 1 2 1800.10 1755.17 27.57 o 2 1 2 1115.28 1219.43 18.21 o 3 1 2 468.08 503.63 11.11 o 4 1 2 14758.78 15296.32 185.48 o 5 1 2 1855.37 1792.57 29.22 o 6 1 2 1554.57 1477.64 27.15 o 7 1 2 341.15 326.92 12.75 o 8 1 2 1066.29 1066.19 31.51 o 9 1 2 346.77 356.51 18.66 o 10 1 2 1669.96 1711.92 39.58 o 11 1 2 198.00 197.28 20.50 o 12 1 2 294.03 317.08 27.85 o 13 1 2 43.78 17.86 41.27 o -12 2 2 338.15 332.51 29.79 o -11 2 2 950.54 989.19 39.35 o -10 2 2 260.12 279.77 23.32 o -9 2 2 326.71 361.88 22.92 o -8 2 2 461.08 453.84 28.97 o -7 2 2 4276.42 4124.80 60.53 o -6 2 2 2103.79 2043.28 30.83 o -5 2 2 2974.31 3067.74 40.78 o -4 2 2 5.07 4.41 4.03 o -3 2 2 2499.54 2472.90 34.68 o -2 2 2 4168.95 4156.75 53.50 o -1 2 2 3117.38 3011.48 39.54 o 0 2 2 1138.21 1228.38 18.73 o 1 2 2 2989.71 3067.12 40.28 o 2 2 2 2630.25 2617.68 40.08 o 3 2 2 7393.13 7676.78 106.16 o 4 2 2 566.68 541.36 23.78 o 5 2 2 258.82 266.95 11.12 o 6 2 2 1645.22 1551.57 42.65 o 7 2 2 5827.52 5843.80 81.04 o 8 2 2 1396.90 1395.89 38.77 o 9 2 2 658.33 660.47 28.83 o 10 2 2 80.17 120.25 19.92 o 11 2 2 4061.08 4034.25 79.18 o 12 2 2 62.33 79.93 24.41 o -11 3 2 8.34 9.92 21.89 o -10 3 2 44.25 58.80 25.81 o -9 3 2 4573.44 4752.53 83.20 o -8 3 2 507.70 515.75 24.92 o -7 3 2 823.15 794.38 27.05 o -6 3 2 301.77 311.14 15.36 o -5 3 2 3466.51 3397.49 50.90 o -4 3 2 100.55 109.95 9.07 o -3 3 2 785.28 725.12 18.89 o -2 3 2 1021.79 1069.67 29.69 o -1 3 2 2340.97 2198.76 32.20 o 0 3 2 228.33 223.20 9.01 o 1 3 2 2729.18 2574.88 36.69 o 2 3 2 40.85 38.24 7.17 o 3 3 2 1725.26 1755.05 32.51 o 4 3 2 61.85 77.30 9.72 o 5 3 2 9270.06 9112.07 129.68 o 6 3 2 0.41 -2.33 10.08 o 7 3 2 661.82 678.83 39.76 o 8 3 2 8.80 2.52 14.10 o 9 3 2 2753.78 2821.40 59.27 o 10 3 2 136.54 152.55 23.12 o 11 3 2 103.65 121.80 27.76 o -10 4 2 57.29 55.49 25.52 o -9 4 2 1.04 23.16 22.59 o -8 4 2 300.93 320.98 23.59 o -7 4 2 3878.43 3880.86 69.36 o -6 4 2 679.06 710.21 25.48 o -5 4 2 292.42 302.43 16.11 o -4 4 2 0.85 -6.59 10.08 o -3 4 2 1947.25 1822.11 36.10 o -2 4 2 242.62 217.79 13.22 o -1 4 2 1250.65 1205.02 41.07 o 0 4 2 5.29 2.78 6.84 o 1 4 2 1110.42 1111.33 29.86 o 2 4 2 1106.34 1158.20 30.42 o 3 4 2 2683.83 2663.28 60.35 o 4 4 2 1134.88 1145.29 33.95 o 5 4 2 1469.26 1451.95 52.32 o 6 4 2 47.88 60.83 16.37 o 7 4 2 3051.81 3178.55 60.97 o 8 4 2 73.71 76.37 18.75 o 9 4 2 8.76 -6.93 19.45 o 10 4 2 4.31 -12.37 21.54 o -9 5 2 533.07 610.05 58.33 o -8 5 2 481.89 573.58 43.72 o -7 5 2 308.95 303.59 28.99 o -6 5 2 157.18 174.15 23.89 o -5 5 2 999.77 994.55 37.79 o -4 5 2 1669.08 1695.27 40.46 o -3 5 2 824.36 851.16 28.41 o -2 5 2 168.89 195.73 17.28 o -1 5 2 866.39 873.29 31.18 o 0 5 2 1064.97 1094.74 33.99 o 1 5 2 1829.02 1974.66 46.75 o 2 5 2 8.35 3.13 12.46 o 3 5 2 198.63 181.05 17.15 o 4 5 2 601.09 670.04 30.42 o 5 5 2 1509.72 1560.90 45.84 o 6 5 2 922.09 861.32 33.22 o 7 5 2 9.70 7.21 18.55 o 8 5 2 691.90 649.52 37.83 o 9 5 2 855.78 930.27 97.23 o -6 6 2 503.39 544.79 41.80 o -5 6 2 29.16 32.91 23.70 o -4 6 2 340.14 351.10 29.52 o -3 6 2 5.71 48.87 23.58 o -2 6 2 1594.40 1609.32 49.28 o -1 6 2 155.27 129.69 21.36 o 0 6 2 320.37 311.85 25.71 o 1 6 2 1.17 -18.32 18.32 o 2 6 2 1475.21 1477.53 50.62 o 3 6 2 50.12 51.12 24.26 o 4 6 2 96.27 101.45 27.75 o 5 6 2 8.64 37.12 26.88 o 6 6 2 738.34 793.20 42.72 o -13 0 3 1547.74 1596.23 98.77 o -11 0 3 1009.72 993.94 107.81 o -9 0 3 1483.17 1523.47 47.77 o -7 0 3 2734.04 2843.39 63.26 o -5 0 3 9070.82 8747.16 155.46 o -3 0 3 154.48 138.96 10.11 o -1 0 3 8002.80 8396.51 122.67 o 1 0 3 10175.55 11807.75 172.25 o 3 0 3 18506.29 18499.15 270.48 o 5 0 3 209.48 339.65 17.36 o 7 0 3 6396.22 6101.41 117.95 o 9 0 3 592.58 624.42 32.77 o 11 0 3 822.21 823.17 43.61 o 13 0 3 1098.76 1122.87 96.00 o -13 1 3 1590.54 1519.75 60.28 o -12 1 3 685.58 691.12 35.43 o -11 1 3 721.66 750.75 29.58 o -10 1 3 154.16 166.71 16.67 o -9 1 3 237.06 269.00 16.94 o -8 1 3 1095.84 1107.46 26.61 o -7 1 3 3068.81 2961.01 46.28 o -6 1 3 963.13 997.09 21.45 o -5 1 3 2092.41 2109.94 29.60 o -4 1 3 4633.22 4799.28 57.62 o -3 1 3 9131.75 9024.02 102.11 o -2 1 3 30206.41 31749.36 346.81 o -1 1 3 63.26 60.55 3.21 o 0 1 3 452.34 510.69 8.09 o 1 1 3 10512.78 11123.32 123.12 o 2 1 3 6581.63 6923.42 78.58 o 3 1 3 19.53 39.13 4.54 o 4 1 3 336.22 328.30 9.77 o 5 1 3 2958.92 2661.73 36.24 o 6 1 3 2000.99 1975.05 30.06 o 7 1 3 1456.55 1355.27 24.62 o 8 1 3 25.14 18.41 9.40 o 9 1 3 1446.51 1448.29 39.00 o 10 1 3 783.12 780.88 28.17 o 11 1 3 2255.18 2216.08 49.34 o 12 1 3 35.86 30.51 21.11 o 13 1 3 107.26 204.25 61.56 o -12 2 3 9.44 5.15 22.93 o -11 2 3 1220.45 1241.00 43.75 o -10 2 3 1583.92 1652.30 50.31 o -9 2 3 1228.97 1257.94 37.05 o -8 2 3 406.65 384.67 28.39 o -7 2 3 79.13 106.21 10.17 o -6 2 3 3394.38 3327.11 44.96 o -5 2 3 2339.56 2353.36 33.08 o -4 2 3 266.25 233.05 8.52 o -3 2 3 536.28 626.58 13.06 o -2 2 3 1639.41 1533.22 21.37 o -1 2 3 4504.27 4273.61 54.31 o 0 2 3 4549.04 4575.39 57.79 o 1 2 3 35.14 40.83 3.90 o 2 2 3 1446.04 1468.17 25.36 o 3 2 3 2199.08 2297.59 37.44 o 4 2 3 13189.83 13383.18 163.82 o 5 2 3 1607.87 1653.43 28.14 o 6 2 3 75.68 57.43 8.31 o 7 2 3 91.09 79.73 10.53 o 8 2 3 2185.44 2188.09 41.13 o 9 2 3 1428.60 1499.03 40.96 o 10 2 3 27.48 42.67 17.90 o 11 2 3 10.39 11.20 20.42 o 12 2 3 620.86 671.95 45.98 o -11 3 3 0.39 -17.62 35.34 o -10 3 3 0.27 30.14 20.12 o -9 3 3 34.06 23.75 16.74 o -8 3 3 3747.97 3768.75 67.65 o -7 3 3 424.68 432.77 21.13 o -6 3 3 330.62 323.45 15.52 o -5 3 3 143.26 144.58 10.89 o -4 3 3 1679.14 1616.44 28.77 o -3 3 3 1.88 7.42 6.72 o -2 3 3 2479.97 2278.71 33.40 o -1 3 3 957.46 983.93 18.07 o 0 3 3 1444.53 1361.35 22.45 o 1 3 3 1854.06 1908.83 28.97 o 2 3 3 6907.21 6872.20 97.08 o 3 3 3 203.52 228.38 12.13 o 4 3 3 987.76 961.44 23.68 o 5 3 3 24.47 40.99 9.84 o 6 3 3 3175.26 3194.46 56.25 o 7 3 3 169.24 193.82 16.91 o 8 3 3 356.48 328.89 21.89 o 9 3 3 170.99 205.69 21.16 o 10 3 3 1958.16 1931.76 52.11 o 11 3 3 33.10 41.76 23.22 o -10 4 3 1606.70 1656.48 63.83 o -9 4 3 579.08 569.90 47.22 o -8 4 3 49.77 65.50 20.46 o -7 4 3 14.11 38.78 15.81 o -6 4 3 1379.37 1337.50 36.94 o -5 4 3 234.28 234.98 14.98 o -4 4 3 1533.56 1515.25 30.67 o -3 4 3 217.65 188.01 13.27 o -2 4 3 2989.56 2878.57 48.61 o -1 4 3 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