#------------------------------------------------------------------------------ #$Date: 2023-03-14 05:10:32 +0200 (Tue, 14 Mar 2023) $ #$Revision: 281860 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/42/2244222.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_2244222 _cell_angle_alpha 90.000 _cell_angle_beta 112.297 _cell_angle_gamma 90.000 _cell_length_a 22.7715 _cell_length_b 17.2794 _cell_length_c 25.6395 _exptl_crystal_F_000 3780.00 _reflns_d_resolution_high 0.8393 _cod_data_source_file zv2022Isup3.hkl _cod_data_source_block I _shelx_title ' shelxt_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 642.35 _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 104746.75 91944.70 1884.44 o 4 0 0 9163.56 12324.45 273.29 o 6 0 0 43090.51 40439.47 857.78 o 8 0 0 253.26 175.36 41.80 o 10 0 0 5336.37 7721.88 215.86 o 12 0 0 193.79 132.10 51.09 o 14 0 0 758.12 820.82 146.47 o 16 0 0 15.27 77.15 61.27 o 18 0 0 218.85 233.89 82.43 o 20 0 0 822.11 1000.24 209.80 o 22 0 0 41.87 30.02 197.33 o 24 0 0 289.44 237.06 162.70 o 3 1 0 4448.77 4901.42 76.64 o 5 1 0 125199.12 139174.92 2025.31 o 7 1 0 33759.95 36547.60 609.24 o 9 1 0 908.12 666.98 42.94 o 11 1 0 5284.49 6108.10 134.11 o 13 1 0 3170.24 3188.78 99.33 o 15 1 0 424.53 378.60 49.70 o 17 1 0 1676.98 1590.19 86.96 o 19 1 0 176.53 173.83 78.04 o 21 1 0 179.90 136.76 103.04 o 23 1 0 0.64 -81.72 81.72 o 25 1 0 136.75 292.82 205.07 o 0 2 0 72301.34 80883.30 1661.38 o 2 2 0 40.25 55.96 10.59 o 4 2 0 660.13 486.53 33.46 o 6 2 0 1804.40 1175.49 70.57 o 8 2 0 873.74 746.74 53.57 o 10 2 0 2358.82 2744.09 122.33 o 12 2 0 150.43 234.49 52.95 o 14 2 0 470.80 541.95 55.41 o 16 2 0 303.39 255.38 74.01 o 18 2 0 3602.28 3885.45 150.64 o 20 2 0 232.23 182.88 66.80 o 22 2 0 80.28 23.92 100.14 o 24 2 0 57.20 197.12 167.98 o 1 3 0 8793.43 7334.81 121.52 o 3 3 0 916.66 934.99 41.22 o 5 3 0 1865.08 1842.33 55.60 o 7 3 0 2197.09 1858.77 66.62 o 9 3 0 1318.47 1794.96 137.83 o 11 3 0 182.62 209.06 37.69 o 13 3 0 1798.02 1709.24 76.11 o 15 3 0 0.66 21.44 59.66 o 17 3 0 492.34 461.58 83.96 o 19 3 0 315.90 248.37 70.95 o 21 3 0 60.80 -5.69 70.50 o 23 3 0 62.30 61.55 117.31 o 0 4 0 41748.45 41412.29 871.47 o 2 4 0 60674.61 57528.88 850.24 o 4 4 0 14723.51 14192.24 229.82 o 6 4 0 10822.73 8979.25 158.63 o 8 4 0 14074.55 12558.24 216.10 o 10 4 0 73.85 62.57 31.88 o 12 4 0 3306.08 2784.95 93.65 o 14 4 0 50.62 60.93 52.33 o 16 4 0 210.77 347.79 65.83 o 18 4 0 1079.46 1037.90 96.04 o 20 4 0 461.81 396.75 86.85 o 22 4 0 189.35 125.18 100.49 o 24 4 0 14.62 72.76 131.43 o 1 5 0 46791.37 47730.08 712.03 o 3 5 0 1327.36 1135.18 68.28 o 5 5 0 20579.49 20188.01 320.03 o 7 5 0 6679.02 6259.74 125.02 o 9 5 0 1718.87 1307.71 71.76 o 11 5 0 2474.62 1971.64 101.62 o 13 5 0 31.43 47.73 41.19 o 15 5 0 16928.52 18748.39 433.49 o 17 5 0 176.04 85.09 65.69 o 19 5 0 373.47 303.92 105.17 o 21 5 0 70.31 110.99 99.25 o 23 5 0 327.09 265.99 145.71 o 0 6 0 3707.55 4034.84 135.65 o 2 6 0 1557.33 1330.90 75.78 o 4 6 0 32600.69 32606.70 502.37 o 6 6 0 282.68 207.96 31.83 o 8 6 0 478.52 488.78 51.66 o 10 6 0 6601.66 6775.33 169.25 o 12 6 0 339.79 352.67 58.57 o 14 6 0 3427.81 2953.34 164.80 o 16 6 0 6242.13 6780.97 242.37 o 18 6 0 345.20 345.54 81.67 o 20 6 0 578.35 337.48 140.31 o 22 6 0 2.21 -103.30 200.12 o 24 6 0 149.47 173.95 128.93 o 1 7 0 2429.03 2325.50 74.78 o 3 7 0 6217.12 6556.50 132.22 o 5 7 0 1297.73 1124.03 58.25 o 7 7 0 484.81 316.43 38.83 o 9 7 0 844.36 1092.42 71.47 o 11 7 0 769.90 743.90 82.28 o 13 7 0 166.39 222.08 91.21 o 15 7 0 3549.74 3560.91 174.13 o 17 7 0 3270.72 3378.89 216.07 o 19 7 0 122.06 199.29 97.75 o 21 7 0 60.90 20.08 102.23 o 23 7 0 28.59 -11.99 163.84 o 0 8 0 7247.06 7284.37 210.21 o 2 8 0 2126.34 2296.97 79.77 o 4 8 0 50787.13 51849.31 787.38 o 6 8 0 72.79 113.68 38.71 o 8 8 0 2.37 75.50 36.11 o 10 8 0 5.22 -28.05 48.82 o 12 8 0 490.70 465.47 69.54 o 14 8 0 576.08 603.45 102.92 o 16 8 0 42.78 31.42 91.13 o 18 8 0 955.33 1024.31 140.31 o 20 8 0 180.12 130.62 107.23 o 22 8 0 95.13 179.02 122.44 o 1 9 0 5448.86 5888.41 134.90 o 3 9 0 13830.50 14694.75 258.29 o 5 9 0 7604.58 7830.06 162.64 o 7 9 0 4.96 -26.49 37.82 o 9 9 0 1594.02 1612.93 116.74 o 11 9 0 7.06 -36.45 53.44 o 13 9 0 677.96 606.54 100.12 o 15 9 0 547.83 458.98 108.76 o 17 9 0 873.93 807.22 158.67 o 19 9 0 154.80 198.66 107.36 o 21 9 0 197.81 80.38 114.83 o 0 10 0 96.48 47.49 64.07 o 2 10 0 1.07 -33.06 41.80 o 4 10 0 626.44 491.11 51.33 o 6 10 0 246.79 168.69 46.83 o 8 10 0 1357.77 1192.52 70.80 o 10 10 0 2982.67 3737.93 144.78 o 12 10 0 531.79 269.96 72.58 o 14 10 0 2173.47 2037.05 151.46 o 16 10 0 1469.00 1794.73 147.29 o 18 10 0 725.08 601.64 172.69 o 20 10 0 84.12 4.19 108.05 o 1 11 0 489.50 506.80 58.21 o 3 11 0 750.51 644.45 59.04 o 5 11 0 4274.98 5025.83 135.27 o 7 11 0 167.93 103.64 49.47 o 9 11 0 19.56 -33.12 59.06 o 11 11 0 722.97 739.28 86.86 o 13 11 0 1340.46 1321.36 129.31 o 15 11 0 1303.40 1394.78 136.49 o 17 11 0 64.64 46.67 101.71 o 19 11 0 1510.61 1771.64 179.89 o 21 11 0 52.60 78.29 125.46 o 0 12 0 44.41 -87.29 165.50 o 2 12 0 627.21 687.13 67.11 o 4 12 0 219.87 237.51 53.57 o 6 12 0 4203.96 4216.43 132.35 o 8 12 0 1334.01 1459.24 145.30 o 10 12 0 1248.58 1143.76 119.78 o 12 12 0 471.42 543.21 104.38 o 14 12 0 54.92 88.82 98.20 o 16 12 0 63.83 115.26 102.91 o 18 12 0 1.86 36.16 110.42 o 20 12 0 0.23 -132.81 144.51 o 1 13 0 117.53 124.93 59.04 o 3 13 0 187.17 61.76 77.02 o 5 13 0 442.42 323.34 67.92 o 7 13 0 0.04 -6.69 64.98 o 9 13 0 99.76 214.41 75.39 o 11 13 0 458.32 570.70 101.82 o 13 13 0 934.62 873.76 119.72 o 15 13 0 18.16 -44.40 98.58 o 17 13 0 785.68 810.96 136.28 o 19 13 0 20.25 40.18 125.21 o 0 14 0 56.17 82.65 94.75 o 2 14 0 559.30 462.04 79.89 o 4 14 0 253.73 118.56 59.93 o 6 14 0 45.08 33.90 62.30 o 8 14 0 124.56 108.20 70.22 o 10 14 0 528.02 439.30 100.47 o 12 14 0 706.38 520.97 110.18 o 14 14 0 292.95 358.21 118.24 o 16 14 0 612.69 762.60 134.88 o 18 14 0 21.77 -112.36 112.36 o 1 15 0 539.00 421.44 77.31 o 3 15 0 2.61 20.14 61.62 o 5 15 0 559.03 577.69 79.28 o 7 15 0 44.60 32.06 69.05 o 9 15 0 175.48 102.25 84.91 o 11 15 0 93.81 9.29 91.41 o 13 15 0 3.68 -91.35 91.35 o 15 15 0 92.42 123.50 110.33 o 17 15 0 218.76 245.64 128.77 o 0 16 0 2729.31 2278.64 172.59 o 2 16 0 1903.83 1869.92 122.70 o 4 16 0 995.20 1161.09 153.57 o 6 16 0 2.03 49.05 74.30 o 8 16 0 3.74 -94.74 94.74 o 10 16 0 162.47 -18.15 92.36 o 12 16 0 155.18 180.98 108.55 o 14 16 0 10.70 139.13 109.34 o 1 17 0 1059.92 1293.46 103.07 o 3 17 0 381.08 372.28 77.95 o 5 17 0 19.38 34.93 76.72 o 7 17 0 77.18 107.28 94.15 o 9 17 0 286.24 170.87 105.54 o 11 17 0 17.76 105.61 102.01 o 13 17 0 25.93 189.21 145.46 o 0 18 0 0.24 -72.23 106.15 o 2 18 0 2934.42 3094.39 143.54 o 4 18 0 1.76 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10 1 155.98 159.68 77.92 o -10 10 1 797.21 832.41 109.00 o -8 10 1 108.74 74.29 58.29 o -6 10 1 176.46 160.96 44.90 o -4 10 1 2430.51 2873.31 105.36 o -2 10 1 37.37 -1.88 41.35 o 0 10 1 1268.53 1371.51 71.76 o 2 10 1 111.68 74.89 44.07 o 4 10 1 19.72 -16.30 37.48 o 6 10 1 2194.56 2337.65 91.53 o 8 10 1 2012.67 1958.28 143.37 o 10 10 1 0.19 -37.39 71.04 o 12 10 1 488.56 565.44 84.92 o 14 10 1 77.31 34.35 94.23 o 16 10 1 1424.46 1608.62 149.02 o 18 10 1 87.77 -19.99 121.95 o 20 10 1 171.05 50.64 136.49 o -21 11 1 17.65 -14.21 130.81 o -19 11 1 933.99 1053.46 140.43 o -17 11 1 1744.46 1941.79 157.13 o -15 11 1 834.34 861.35 117.51 o -13 11 1 2511.45 2412.75 131.37 o -11 11 1 79.18 55.29 68.37 o -9 11 1 415.11 258.89 65.11 o -7 11 1 1581.19 1582.28 81.11 o -5 11 1 14.22 91.15 46.42 o -3 11 1 0.84 2.79 50.98 o -1 11 1 1416.02 1412.60 76.59 o 1 11 1 970.98 1029.08 68.25 o 3 11 1 13.74 -39.68 39.68 o 5 11 1 700.82 725.87 62.48 o 7 11 1 11.51 -48.12 48.12 o 9 11 1 51.90 42.06 61.46 o 11 11 1 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