#------------------------------------------------------------------------------ #$Date: 2023-12-20 05:05:59 +0200 (Wed, 20 Dec 2023) $ #$Revision: 288435 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/29/2022981.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_2022981 _cell_angle_alpha 90.000 _cell_angle_beta 102.553 _cell_angle_gamma 90.000 _cell_length_a 13.6801 _cell_length_b 10.7078 _cell_length_c 22.0350 _exptl_crystal_F_000 1392.00 _reflns_d_resolution_high 0.7070 _cod_data_source_file tx2079Isup2.hkl _cod_data_source_block I _shelx_title ' ES-tx2079' _shelx_refln_list_code 4 _shelx_f_calc_maximum 293.16 _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 4 0 0 424.40 501.68 24.74 o 6 0 0 2125.02 1920.29 49.39 o 8 0 0 37106.61 37587.60 567.75 o 10 0 0 4472.13 4284.37 109.77 o 12 0 0 1389.71 1603.83 155.70 o 14 0 0 2925.64 3077.84 208.22 o 16 0 0 4063.70 4720.36 287.45 o 18 0 0 1332.99 1197.62 181.50 o 2 1 0 22110.96 22090.82 263.47 o 3 1 0 883.28 833.87 14.03 o 4 1 0 17.63 47.22 6.42 o 5 1 0 5245.39 4859.35 62.15 o 6 1 0 379.01 499.00 20.32 o 7 1 0 22504.20 22197.23 264.94 o 8 1 0 321.74 396.24 24.41 o 9 1 0 18831.68 18096.94 239.70 o 10 1 0 402.01 391.95 27.32 o 11 1 0 2649.44 2564.74 59.16 o 12 1 0 162.86 171.38 24.54 o 13 1 0 3667.60 3681.32 125.60 o 14 1 0 588.93 557.09 241.34 o 15 1 0 3128.30 3252.43 299.84 o 16 1 0 9.78 -3.89 53.72 o 17 1 0 2113.18 2169.83 155.98 o 18 1 0 7.53 48.32 60.73 o 0 2 0 778.98 803.20 18.97 o 1 2 0 1873.72 1923.76 25.93 o 2 2 0 8736.28 9418.24 73.82 o 3 2 0 1626.46 1565.15 18.68 o 4 2 0 17832.44 17917.42 165.85 o 5 2 0 154.64 183.14 9.53 o 6 2 0 10817.25 10435.17 113.92 o 7 2 0 423.33 339.65 18.00 o 8 2 0 14499.16 14353.77 174.81 o 9 2 0 811.95 876.76 37.29 o 10 2 0 6981.08 6677.43 114.26 o 11 2 0 561.33 557.99 29.49 o 12 2 0 2219.45 2173.05 60.54 o 13 2 0 526.09 484.16 42.81 o 14 2 0 2202.95 2101.76 94.03 o 15 2 0 97.89 129.85 39.69 o 16 2 0 1827.93 1598.22 115.52 o 17 2 0 16.11 60.92 54.54 o 18 2 0 1621.73 1600.56 129.08 o 1 3 0 17982.09 17627.79 135.52 o 2 3 0 10538.70 10776.87 102.15 o 3 3 0 23337.58 23585.10 197.95 o 4 3 0 1951.59 1913.43 28.15 o 5 3 0 14896.27 14733.99 137.54 o 6 3 0 2411.06 2424.08 35.96 o 7 3 0 7507.45 7073.94 84.87 o 8 3 0 107.56 151.12 16.37 o 9 3 0 5104.45 5118.92 85.51 o 10 3 0 953.72 966.21 48.64 o 11 3 0 2585.22 2708.15 66.13 o 12 3 0 0.47 -17.25 17.25 o 13 3 0 2435.88 2630.69 80.21 o 14 3 0 1150.19 1083.97 65.57 o 15 3 0 1855.36 1805.67 84.42 o 16 3 0 8.05 7.02 33.22 o 17 3 0 1827.02 1716.34 130.19 o 18 3 0 279.48 291.90 58.25 o 0 4 0 20301.58 20002.55 226.14 o 1 4 0 7571.84 7473.45 66.30 o 2 4 0 29848.72 30354.58 258.93 o 3 4 0 13728.14 14147.34 122.75 o 4 4 0 48066.02 49130.96 400.31 o 5 4 0 452.74 452.29 14.73 o 6 4 0 9167.52 8769.09 95.77 o 7 4 0 3149.73 3160.16 45.54 o 8 4 0 4298.06 4285.36 64.22 o 9 4 0 402.10 374.05 24.25 o 10 4 0 4709.62 4750.96 82.02 o 11 4 0 806.19 604.27 36.92 o 12 4 0 4499.70 4547.05 93.76 o 13 4 0 162.04 159.31 31.03 o 14 4 0 5305.26 5194.03 133.76 o 15 4 0 246.61 254.31 39.75 o 16 4 0 1182.56 1221.19 73.75 o 17 4 0 0.63 -18.02 34.99 o 18 4 0 1151.31 1216.87 100.82 o 1 5 0 8612.45 8439.73 79.63 o 2 5 0 1215.69 1332.82 24.29 o 3 5 0 16744.70 15959.96 152.75 o 4 5 0 754.62 834.70 19.37 o 5 5 0 17422.87 17449.46 156.95 o 6 5 0 1644.38 1706.26 29.80 o 7 5 0 8100.88 7793.89 94.63 o 8 5 0 778.64 768.12 27.73 o 9 5 0 9077.17 9011.58 115.52 o 10 5 0 16.10 13.46 15.75 o 11 5 0 6839.97 6652.02 107.38 o 12 5 0 935.45 860.87 45.88 o 13 5 0 5109.41 5300.76 119.63 o 14 5 0 81.63 91.89 34.15 o 15 5 0 1046.28 966.47 68.04 o 16 5 0 102.62 114.50 52.07 o 17 5 0 914.28 969.91 91.23 o 0 6 0 164.60 140.93 12.62 o 1 6 0 1608.56 1760.94 27.56 o 2 6 0 3363.89 3047.98 41.37 o 3 6 0 17.43 18.05 7.74 o 4 6 0 15617.98 14882.40 151.01 o 5 6 0 549.73 524.58 19.12 o 6 6 0 9913.23 9474.01 100.62 o 7 6 0 895.56 839.51 24.16 o 8 6 0 3607.51 3643.80 65.23 o 9 6 0 1221.20 1232.90 37.85 o 10 6 0 6096.56 5980.55 99.06 o 11 6 0 9.34 -8.94 21.37 o 12 6 0 5366.15 5545.81 109.68 o 13 6 0 628.52 623.85 43.53 o 14 6 0 1982.27 2022.32 119.55 o 15 6 0 9.79 70.14 42.55 o 16 6 0 103.71 81.53 48.91 o 17 6 0 122.15 141.45 54.96 o 1 7 0 3689.52 3646.39 52.72 o 2 7 0 47.19 94.15 10.20 o 3 7 0 19158.16 19117.05 193.70 o 4 7 0 349.21 343.79 19.38 o 5 7 0 14625.15 14980.80 174.22 o 6 7 0 1077.20 1113.75 34.37 o 7 7 0 369.10 377.08 23.82 o 8 7 0 14.76 15.12 14.16 o 9 7 0 216.09 200.69 23.68 o 10 7 0 64.09 48.25 22.69 o 11 7 0 6653.51 6748.22 129.36 o 12 7 0 374.06 339.92 39.59 o 13 7 0 3185.25 3022.18 120.85 o 14 7 0 1.52 -0.61 38.53 o 15 7 0 678.80 725.40 77.96 o 16 7 0 48.36 124.75 51.87 o 0 8 0 6184.33 6442.69 108.22 o 1 8 0 573.64 543.76 21.52 o 2 8 0 10682.50 10625.32 115.25 o 3 8 0 1197.05 1257.45 29.19 o 4 8 0 6873.03 6908.90 110.56 o 5 8 0 110.50 93.09 18.21 o 6 8 0 4071.30 4257.12 78.91 o 7 8 0 192.58 180.83 21.83 o 8 8 0 992.05 937.99 39.48 o 9 8 0 3.55 21.62 20.27 o 10 8 0 4201.10 4084.02 120.95 o 11 8 0 0.23 19.60 23.12 o 12 8 0 3034.17 2984.19 93.55 o 13 8 0 20.87 21.59 33.23 o 14 8 0 2732.09 2799.61 133.13 o 15 8 0 0.94 63.16 47.63 o 1 9 0 4261.50 4149.69 66.24 o 2 9 0 2571.43 2546.67 51.04 o 3 9 0 2755.59 2804.41 81.02 o 4 9 0 474.57 474.46 30.74 o 5 9 0 7567.96 7329.54 115.08 o 6 9 0 222.48 272.03 25.89 o 7 9 0 9206.86 9074.57 130.77 o 8 9 0 0.15 23.69 19.61 o 9 9 0 2876.25 2884.80 80.79 o 10 9 0 2.84 32.04 25.67 o 11 9 0 1596.12 1727.55 90.82 o 12 9 0 51.24 20.89 59.31 o 13 9 0 1554.22 1363.65 83.97 o 14 9 0 68.05 103.47 49.26 o 15 9 0 2031.12 2522.53 162.75 o 0 10 0 4620.05 4710.19 131.95 o 1 10 0 170.93 119.78 25.00 o 2 10 0 3462.95 3519.52 100.80 o 3 10 0 258.96 177.63 29.49 o 4 10 0 6070.67 5817.93 129.67 o 5 10 0 479.83 427.44 37.10 o 6 10 0 6185.92 6200.34 120.10 o 7 10 0 0.26 -12.05 20.66 o 8 10 0 5241.15 5057.60 102.69 o 9 10 0 89.41 68.20 30.27 o 10 10 0 1052.72 1154.42 75.33 o 11 10 0 32.59 2.65 35.70 o 12 10 0 335.27 402.20 93.47 o 13 10 0 23.11 -22.06 48.91 o 14 10 0 1573.30 1774.44 118.96 o 1 11 0 6055.81 6508.97 124.68 o 2 11 0 19.95 23.84 26.12 o 3 11 0 4938.78 4771.25 111.35 o 4 11 0 441.04 379.52 42.60 o 5 11 0 1546.65 1437.05 65.92 o 6 11 0 877.83 871.64 54.66 o 7 11 0 1643.72 1654.90 71.38 o 8 11 0 163.22 151.01 32.84 o 9 11 0 1649.80 1709.22 84.20 o 10 11 0 66.07 32.10 58.64 o 11 11 0 913.21 1066.67 100.76 o 12 11 0 135.17 88.46 49.60 o 0 12 0 4417.98 4575.92 142.45 o 1 12 0 143.54 172.68 32.97 o 2 12 0 2575.47 2706.96 108.50 o 3 12 0 0.02 -24.22 25.37 o 4 12 0 2420.46 2249.26 84.79 o 5 12 0 55.15 58.10 32.56 o 6 12 0 556.56 524.66 64.24 o 7 12 0 2.19 -3.49 28.79 o 8 12 0 1273.04 1263.86 83.18 o 9 12 0 61.73 80.74 41.16 o 10 12 0 1636.30 1608.78 110.23 o 11 12 0 6.34 40.60 44.85 o 1 13 0 2010.73 2162.18 92.63 o 2 13 0 283.16 333.42 47.02 o 3 13 0 1883.29 1938.85 96.54 o 4 13 0 261.58 342.30 45.98 o 5 13 0 716.43 792.93 67.64 o 6 13 0 536.69 492.07 61.54 o 7 13 0 2066.80 2098.70 118.38 o 8 13 0 60.91 -16.00 40.48 o 9 13 0 2535.31 2403.20 117.92 o 0 14 0 4585.91 4792.61 337.94 o 1 14 0 322.13 411.41 52.96 o 2 14 0 1418.54 1436.44 86.92 o 3 14 0 2.05 -26.01 33.38 o 4 14 0 1343.45 1420.97 84.60 o 5 14 0 0.33 10.52 39.06 o 6 14 0 1473.65 1520.52 94.90 o 7 14 0 214.07 260.80 90.12 o 1 15 0 2145.19 2149.91 102.53 o 2 15 0 36.92 28.22 40.92 o -17 0 1 881.33 948.86 152.94 o -15 0 1 124.86 18.43 58.96 o -13 0 1 1386.46 1331.21 147.41 o -11 0 1 638.37 699.54 48.58 o -9 0 1 761.21 861.77 66.76 o -7 0 1 1206.47 1258.76 41.89 o -5 0 1 11003.58 11262.00 182.16 o -3 0 1 35.83 59.05 7.51 o 3 0 1 6439.81 6293.76 96.20 o 5 0 1 1.61 23.00 8.27 o 7 0 1 844.07 759.97 29.67 o 9 0 1 59.24 49.24 16.80 o 11 0 1 2019.23 1825.51 67.48 o 13 0 1 4630.16 4642.89 187.79 o 15 0 1 919.31 946.85 108.87 o 17 0 1 298.49 360.72 81.89 o -18 1 1 604.27 615.32 99.02 o 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4833.79 84.01 o 11 5 1 12.27 -17.03 17.03 o 12 5 1 166.08 240.25 29.22 o 13 5 1 36.84 64.94 30.11 o 14 5 1 117.65 66.20 34.64 o 15 5 1 161.15 175.16 39.28 o 16 5 1 1027.34 1190.71 87.25 o 17 5 1 172.65 192.74 53.41 o -17 6 1 860.10 741.56 122.67 o -16 6 1 127.65 94.45 58.52 o -15 6 1 2337.96 2388.38 231.33 o -14 6 1 172.83 221.35 48.92 o -13 6 1 26.68 42.75 26.07 o -12 6 1 40.52 120.61 25.41 o -11 6 1 28.77 22.49 19.83 o -10 6 1 5.71 6.40 18.16 o -9 6 1 1214.63 1314.04 47.25 o -8 6 1 491.27 503.58 30.24 o -7 6 1 868.29 894.33 24.76 o -6 6 1 845.03 848.42 24.01 o -5 6 1 313.77 342.78 15.01 o -4 6 1 20.74 40.96 10.62 o -3 6 1 1174.10 1225.80 26.11 o -2 6 1 1095.41 1211.68 19.70 o -1 6 1 286.35 335.62 11.84 o 0 6 1 567.66 482.01 15.83 o 1 6 1 305.77 313.00 13.69 o 2 6 1 156.47 190.43 11.20 o 3 6 1 190.07 247.35 12.63 o 4 6 1 381.93 323.81 17.98 o 5 6 1 387.67 330.70 14.41 o 6 6 1 229.37 213.79 14.47 o 7 6 1 2497.01 2587.41 42.00 o 8 6 1 155.13 156.05 17.43 o 9 6 1 3905.03 3839.39 65.16 o 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