#------------------------------------------------------------------------------ #$Date: 2022-01-26 04:53:06 +0200 (Wed, 26 Jan 2022) $ #$Revision: 272243 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/25/2022518.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_2022518 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 5.4591 _cell_length_b 9.6001 _cell_length_c 25.0301 _exptl_crystal_F_000 544.00 _reflns_d_resolution_high 0.7553 _cod_data_source_file wp30231sup2.hkl _cod_data_source_block 1 _shelx_title ' s1_a.res in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 109.77 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 0 573.37 633.39 15.99 o 4 0 0 862.06 874.68 38.03 o 6 0 0 1097.74 1021.01 60.18 o 1 1 0 356.84 315.00 23.92 o 2 1 0 809.27 753.61 13.49 o 3 1 0 0.28 -0.18 6.52 o 4 1 0 0.12 -5.19 7.52 o 5 1 0 768.76 782.52 49.79 o 6 1 0 11.52 37.48 18.64 o 0 2 0 2716.42 2620.87 29.73 o 1 2 0 1031.95 1065.33 25.96 o 2 2 0 1256.07 1253.19 17.92 o 3 2 0 3870.33 4067.83 116.72 o 4 2 0 172.61 157.71 14.49 o 5 2 0 219.41 245.40 23.01 o 6 2 0 103.35 89.02 22.50 o 1 3 0 988.36 1082.89 14.51 o 2 3 0 1053.52 1223.78 50.78 o 3 3 0 320.21 279.58 11.95 o 4 3 0 33.92 32.41 6.78 o 5 3 0 223.52 200.91 31.36 o 6 3 0 12.48 13.06 19.99 o 0 4 0 1118.70 1138.51 28.42 o 1 4 0 483.46 435.65 11.89 o 2 4 0 2.69 4.22 5.98 o 3 4 0 538.74 477.37 39.85 o 4 4 0 495.26 519.49 46.20 o 5 4 0 110.64 108.07 26.02 o 6 4 0 0.17 -20.82 20.82 o 1 5 0 12.15 6.91 5.14 o 2 5 0 198.54 189.70 10.38 o 3 5 0 154.80 144.96 27.29 o 4 5 0 98.97 98.89 27.00 o 5 5 0 190.28 149.59 29.99 o 6 5 0 13.51 30.08 22.17 o 0 6 0 3641.20 3633.61 87.07 o 1 6 0 166.66 152.74 10.59 o 2 6 0 674.79 670.82 21.73 o 3 6 0 58.11 48.77 19.89 o 4 6 0 134.93 145.07 31.25 o 5 6 0 40.98 44.73 23.25 o 1 7 0 13.44 11.71 6.27 o 2 7 0 934.66 960.04 42.92 o 3 7 0 32.06 25.27 22.51 o 4 7 0 60.72 43.28 22.36 o 5 7 0 19.98 27.67 22.18 o 0 8 0 285.37 310.77 31.50 o 1 8 0 144.66 131.64 15.54 o 2 8 0 325.89 331.67 38.79 o 3 8 0 143.08 148.73 33.61 o 4 8 0 378.95 485.03 55.25 o 1 9 0 627.20 595.18 31.17 o 2 9 0 2.71 12.35 19.18 o 3 9 0 1.77 24.23 21.85 o 4 9 0 114.98 105.00 35.08 o 0 10 0 607.88 628.14 49.46 o 1 10 0 0.06 -21.91 21.91 o 2 10 0 2.98 38.05 24.25 o 3 10 0 143.20 119.96 29.69 o 1 11 0 62.60 59.51 22.64 o 2 11 0 76.14 66.62 25.79 o 1 12 0 676.59 750.87 64.21 o 1 0 1 7.82 7.94 3.35 o 2 0 1 25.65 26.42 4.82 o 3 0 1 1123.05 1065.16 17.63 o 4 0 1 53.24 41.30 9.19 o 5 0 1 15.14 0.87 12.73 o 6 0 1 21.11 59.95 21.27 o -5 1 1 9.28 13.59 17.62 o -4 1 1 630.26 640.98 19.57 o -3 1 1 422.30 436.39 22.46 o -2 1 1 168.85 173.47 7.44 o -1 1 1 1141.25 1230.16 23.51 o 1 1 1 1126.70 1170.36 29.49 o 2 1 1 182.70 185.64 7.28 o 3 1 1 419.87 433.45 12.10 o 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13.69 o 2 4 1 29.24 34.13 6.76 o 3 4 1 713.89 620.66 53.38 o 4 4 1 184.78 193.71 31.71 o 5 4 1 238.83 268.48 37.89 o -6 5 1 163.82 153.79 35.00 o -5 5 1 85.56 90.36 25.79 o -4 5 1 681.33 679.30 55.38 o -3 5 1 159.07 138.67 26.62 o -2 5 1 210.48 178.36 34.17 o -1 5 1 366.37 357.07 13.58 o 0 5 1 43.34 39.42 6.09 o 1 5 1 379.32 390.06 14.04 o 2 5 1 211.60 240.04 13.00 o 3 5 1 163.20 149.01 26.16 o 4 5 1 689.23 693.71 55.84 o 5 5 1 79.85 76.20 28.02 o 6 5 1 167.49 168.12 34.89 o -5 6 1 218.11 187.66 37.72 o -4 6 1 271.95 238.22 36.18 o -3 6 1 347.20 318.88 38.81 o -2 6 1 433.94 416.20 16.08 o -1 6 1 1150.36 1189.10 26.31 o 0 6 1 1711.21 1714.66 42.24 o 1 6 1 1134.95 1159.80 25.97 o 2 6 1 441.41 448.90 19.29 o 3 6 1 347.00 354.11 39.08 o 4 6 1 276.32 240.93 37.65 o 5 6 1 214.94 175.34 37.70 o -5 7 1 4.20 -15.34 23.57 o -4 7 1 169.25 158.93 34.26 o -3 7 1 375.81 369.32 41.61 o -2 7 1 474.12 493.73 20.36 o -1 7 1 235.29 245.29 13.81 o 0 7 1 653.74 621.20 28.51 o 1 7 1 230.85 260.55 14.48 o 2 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26.17 o 1 0 2 1817.65 1733.18 22.08 o 2 0 2 50.05 45.00 5.20 o 3 0 2 569.16 578.18 14.43 o 4 0 2 5.37 5.00 8.32 o 5 0 2 10.04 17.42 9.76 o 6 0 2 88.45 49.07 20.72 o -5 1 2 862.53 879.08 103.72 o -4 1 2 20.35 12.81 6.31 o -3 1 2 1012.64 1016.63 27.91 o -2 1 2 1637.14 1615.06 19.05 o -1 1 2 11961.35 11078.28 80.91 o 1 1 2 11925.64 11153.64 84.23 o 2 1 2 1650.64 1595.81 18.99 o 3 1 2 1011.51 983.35 20.19 o 4 1 2 18.96 34.47 25.54 o 5 1 2 847.80 917.97 56.48 o 6 1 2 81.11 62.71 22.96 o -6 2 2 117.56 187.51 33.56 o -5 2 2 77.61 88.92 16.08 o -4 2 2 28.56 31.55 7.91 o -3 2 2 41.91 58.12 6.88 o -2 2 2 663.89 681.38 19.57 o -1 2 2 2810.13 2876.17 42.94 o 0 2 2 2014.83 1985.31 19.10 o 1 2 2 2819.92 2835.02 28.46 o 2 2 2 654.68 704.42 20.53 o 3 2 2 45.13 52.85 9.02 o 4 2 2 28.30 32.59 8.64 o 5 2 2 74.42 138.46 29.63 o 6 2 2 115.42 113.10 27.49 o -6 3 2 24.68 10.98 19.44 o -5 3 2 89.96 144.35 28.42 o -4 3 2 460.34 501.00 42.83 o -3 3 2 527.85 552.58 25.41 o -2 3 2 775.57 777.42 42.75 o -1 3 2 973.98 1056.78 34.82 o 0 3 2 6829.52 6977.98 45.08 o 1 3 2 993.36 1060.92 21.99 o 2 3 2 768.42 787.70 27.21 o 3 3 2 528.63 607.71 20.91 o 4 3 2 452.40 469.28 21.77 o 5 3 2 92.46 82.76 23.71 o 6 3 2 27.62 51.12 25.19 o -6 4 2 163.29 157.80 33.96 o -5 4 2 42.82 34.80 22.19 o -4 4 2 70.54 60.24 22.25 o -3 4 2 243.09 271.10 32.73 o -2 4 2 347.22 326.75 32.18 o -1 4 2 2.61 9.28 4.43 o 0 4 2 32.08 22.75 5.90 o 1 4 2 2.59 11.93 4.35 o 2 4 2 348.20 318.10 26.05 o 3 4 2 242.67 240.82 9.08 o 4 4 2 67.82 56.01 7.40 o 5 4 2 42.88 43.72 22.64 o -6 5 2 29.46 31.58 24.58 o -5 5 2 65.03 35.38 22.41 o -4 5 2 233.81 217.32 33.66 o -3 5 2 159.54 172.50 27.95 o -2 5 2 194.98 201.92 27.98 o -1 5 2 75.30 70.87 7.46 o 0 5 2 893.42 944.03 20.17 o 1 5 2 79.67 84.84 8.12 o 2 5 2 196.75 204.75 12.85 o 3 5 2 158.18 128.10 14.60 o 4 5 2 234.16 238.11 35.11 o 5 5 2 66.82 75.26 26.60 o -5 6 2 106.37 102.44 29.77 o -4 6 2 223.06 205.02 35.74 o -3 6 2 57.78 36.49 19.75 o -2 6 2 27.53 36.74 18.98 o -1 6 2 73.61 82.84 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20.73 o -1 10 2 315.76 369.97 42.25 o 0 10 2 338.49 324.57 25.81 o 1 10 2 312.68 343.29 41.00 o 2 10 2 31.19 13.93 19.40 o 3 10 2 220.13 196.21 37.10 o -2 11 2 72.54 101.62 29.70 o -1 11 2 19.98 49.41 23.45 o 0 11 2 316.73 313.41 39.23 o 1 11 2 17.81 40.11 22.48 o 2 11 2 69.62 93.25 30.66 o -1 12 2 225.78 236.03 41.05 o 1 12 2 225.54 241.13 36.49 o 1 0 3 215.46 203.07 9.39 o 2 0 3 0.05 5.91 4.26 o 3 0 3 158.61 144.20 8.62 o 4 0 3 829.76 808.49 47.39 o 5 0 3 1112.91 1112.36 40.74 o 6 0 3 1105.77 946.19 63.75 o -6 1 3 257.56 249.61 31.19 o -5 1 3 579.87 582.37 32.17 o -4 1 3 876.51 880.57 22.09 o -3 1 3 656.59 709.09 20.04 o -2 1 3 831.00 848.27 16.15 o -1 1 3 9955.62 10218.46 71.58 o 0 1 3 3249.12 3235.98 30.84 o 1 1 3 9927.96 10136.78 70.14 o 2 1 3 819.26 868.69 14.53 o 3 1 3 671.56 721.02 23.23 o 4 1 3 890.93 933.85 31.93 o 5 1 3 575.57 580.28 48.27 o 6 1 3 251.09 200.11 33.44 o -6 2 3 133.44 124.28 27.28 o -5 2 3 108.75 90.03 15.60 o -4 2 3 55.99 54.27 8.34 o -3 2 3 730.35 757.85 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425.40 417.82 43.82 o -3 5 3 395.80 391.44 41.99 o -2 5 3 52.33 34.93 17.45 o -1 5 3 899.34 924.03 27.68 o 0 5 3 89.76 98.19 8.10 o 1 5 3 911.85 915.90 21.39 o 2 5 3 52.33 41.95 8.20 o 3 5 3 398.34 360.81 27.07 o 4 5 3 422.18 440.91 44.59 o 5 5 3 245.21 224.82 37.08 o -5 6 3 193.13 188.08 37.04 o -4 6 3 164.93 159.66 32.91 o -3 6 3 199.31 195.07 31.12 o -2 6 3 63.45 63.46 20.73 o -1 6 3 285.21 308.56 14.46 o 0 6 3 299.04 337.76 20.10 o 1 6 3 282.41 288.42 13.95 o 2 6 3 58.19 63.71 9.35 o 3 6 3 199.81 183.03 11.94 o 4 6 3 170.80 133.20 30.40 o 5 6 3 194.79 198.83 37.76 o -5 7 3 76.14 106.27 33.54 o -4 7 3 504.10 484.50 53.17 o -3 7 3 231.61 216.11 35.76 o -2 7 3 145.54 148.56 26.00 o -1 7 3 172.41 180.12 16.00 o 0 7 3 399.08 417.21 23.83 o 1 7 3 166.83 170.80 12.62 o 2 7 3 140.45 132.56 14.23 o 3 7 3 234.23 200.26 31.30 o 4 7 3 502.15 550.45 56.59 o 5 7 3 76.83 86.43 28.88 o -4 8 3 83.16 78.22 31.03 o -3 8 3 585.81 584.13 54.78 o -2 8 3 273.98 272.97 39.42 o -1 8 3 1749.12 1746.23 47.99 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19.36 o -5 1 4 8.33 5.43 9.67 o -4 1 4 56.02 47.66 7.50 o -3 1 4 24.78 24.20 6.93 o -2 1 4 944.45 949.59 14.60 o -1 1 4 3809.69 3505.44 35.80 o 0 1 4 65.84 53.48 6.94 o 1 1 4 3801.46 3529.07 43.89 o 2 1 4 957.52 983.46 24.75 o 3 1 4 23.49 33.69 7.31 o 4 1 4 50.90 47.78 12.45 o 5 1 4 8.65 11.27 19.82 o 6 1 4 15.27 41.56 22.13 o -6 2 4 151.99 153.24 28.32 o -5 2 4 175.50 178.62 18.54 o -4 2 4 876.27 954.33 28.90 o -3 2 4 945.29 910.40 19.38 o -2 2 4 2197.76 2353.35 47.78 o -1 2 4 7388.21 7328.01 70.34 o 0 2 4 12048.78 12158.22 60.67 o 1 2 4 7483.24 7433.98 106.02 o 2 2 4 2212.04 2253.58 39.17 o 3 2 4 925.35 898.79 19.74 o 4 2 4 866.58 922.22 43.06 o 5 2 4 171.53 194.40 35.89 o 6 2 4 147.51 111.87 29.63 o -6 3 4 294.27 318.42 40.72 o -5 3 4 278.46 338.65 38.60 o -4 3 4 67.21 53.28 21.19 o -3 3 4 125.51 124.18 14.47 o -2 3 4 41.48 56.64 18.51 o -1 3 4 343.08 345.63 19.03 o 0 3 4 1798.97 1792.34 36.88 o 1 3 4 345.23 356.95 10.23 o 2 3 4 40.32 18.87 15.80 o 3 3 4 118.74 137.19 24.04 o 4 3 4 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