#------------------------------------------------------------------------------ #$Date: 2022-01-26 04:53:06 +0200 (Wed, 26 Jan 2022) $ #$Revision: 272243 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/25/2022524.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_2022524 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 5.3187 _cell_length_b 8.3866 _cell_length_c 36.0190 _exptl_crystal_F_000 672.00 _reflns_d_resolution_high 0.8412 _cod_data_source_file wp30237sup8.hkl _cod_data_source_block 7 _shelx_title ' exp_s8_a.res in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 140.58 _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 0 124.14 94.52 21.79 o 4 0 0 236.33 244.57 54.21 o 6 0 0 2993.56 2825.08 310.85 o 1 1 0 6072.09 6048.56 94.79 o 2 1 0 1255.47 1230.93 57.55 o 3 1 0 60.46 86.40 34.56 o 4 1 0 159.18 102.35 32.87 o 5 1 0 203.72 209.84 42.87 o 6 1 0 271.22 354.85 80.35 o 0 2 0 3521.94 3645.67 142.44 o 1 2 0 4713.42 4696.87 95.63 o 2 2 0 154.11 116.93 18.77 o 3 2 0 511.31 519.37 67.18 o 4 2 0 75.32 49.04 28.95 o 5 2 0 1284.91 1371.06 162.98 o 6 2 0 6.58 0.00 35.49 o 1 3 0 295.03 289.91 37.54 o 2 3 0 3131.31 3153.28 130.85 o 3 3 0 534.92 602.61 77.10 o 4 3 0 113.33 136.19 55.98 o 5 3 0 41.78 5.38 21.86 o 6 3 0 114.29 60.01 61.03 o 0 4 0 2710.42 2661.31 172.85 o 1 4 0 239.15 152.78 46.19 o 2 4 0 444.42 436.25 53.64 o 3 4 0 24.92 53.34 29.92 o 4 4 0 14.68 37.56 25.08 o 5 4 0 15.40 0.00 23.17 o 1 5 0 318.00 329.05 65.31 o 2 5 0 213.82 156.79 49.37 o 3 5 0 0.32 10.15 13.46 o 4 5 0 0.80 6.51 21.04 o 5 5 0 1.00 0.00 20.37 o 0 6 0 3235.04 3772.05 373.59 o 1 6 0 110.73 66.11 49.47 o 2 6 0 42.64 60.13 44.03 o 3 6 0 700.30 783.49 114.48 o 4 6 0 114.34 226.48 72.81 o 5 6 0 14.40 45.52 36.57 o 1 7 0 14.47 44.70 56.30 o 2 7 0 0.27 0.00 12.67 o 3 7 0 478.34 611.16 110.01 o 4 7 0 14.27 116.94 54.35 o 0 8 0 38.81 0.00 39.21 o 1 8 0 0.23 27.37 42.16 o 2 8 0 11.96 19.01 17.65 o 3 8 0 7.53 0.00 22.49 o 1 9 0 59.63 0.00 109.34 o 2 9 0 47.42 60.61 55.94 o 1 0 1 3065.18 2913.62 49.71 o 2 0 1 1178.16 1128.39 50.77 o 3 0 1 83.71 53.61 21.31 o 4 0 1 513.02 507.31 74.47 o 5 0 1 1065.08 1204.87 127.77 o 6 0 1 1350.52 1516.80 161.69 o -6 1 1 475.04 427.18 100.20 o -5 1 1 989.17 1047.96 105.52 o -4 1 1 308.66 367.11 74.51 o -3 1 1 311.62 279.50 41.50 o -2 1 1 259.26 243.36 23.72 o -1 1 1 8622.64 8523.87 113.21 o 1 1 1 8624.31 8696.63 106.72 o 2 1 1 273.21 293.22 27.79 o 3 1 1 308.27 413.96 50.97 o 4 1 1 306.68 275.57 51.04 o 5 1 1 1009.21 1027.77 108.85 o 6 1 1 484.05 587.82 102.31 o -6 2 1 198.72 185.25 63.59 o -5 2 1 153.88 105.56 38.52 o -4 2 1 76.98 52.08 22.69 o -3 2 1 275.22 243.99 46.56 o -2 2 1 100.42 79.37 17.00 o -1 2 1 199.58 190.54 21.66 o 0 2 1 3780.68 3611.25 100.46 o 1 2 1 216.15 226.81 19.33 o 2 2 1 99.50 81.39 16.13 o 3 2 1 280.21 254.75 44.79 o 4 2 1 76.21 67.08 18.82 o 5 2 1 154.39 116.64 45.39 o 6 2 1 202.72 107.54 48.28 o -6 3 1 375.65 363.09 97.83 o -5 3 1 61.13 44.22 51.22 o -4 3 1 1779.13 1770.28 146.45 o -3 3 1 588.47 647.19 79.96 o -2 3 1 897.30 935.08 72.41 o -1 3 1 3.03 7.39 13.13 o 0 3 1 183.37 143.60 23.49 o 1 3 1 2.50 4.32 6.42 o 2 3 1 920.00 968.28 72.63 o 3 3 1 577.72 624.03 78.67 o 4 3 1 1790.10 1684.25 144.13 o 5 3 1 58.34 27.11 36.07 o 6 3 1 369.22 395.61 96.12 o -5 4 1 31.23 79.09 40.65 o -4 4 1 72.30 81.85 42.15 o -3 4 1 89.88 118.96 35.03 o -2 4 1 514.77 492.78 71.25 o -1 4 1 1021.81 1012.53 86.32 o 0 4 1 130.01 137.19 27.68 o 1 4 1 1019.11 1094.48 91.13 o 2 4 1 522.33 509.36 58.77 o 3 4 1 89.44 83.47 36.90 o 4 4 1 69.71 116.82 39.11 o 5 4 1 29.02 19.50 36.21 o -5 5 1 55.31 107.52 45.01 o -4 5 1 78.18 111.14 36.53 o -3 5 1 1110.59 1264.15 123.42 o -2 5 1 103.26 92.50 51.84 o -1 5 1 117.98 119.34 38.47 o 0 5 1 983.20 1087.57 126.69 o 1 5 1 112.81 151.34 68.10 o 2 5 1 105.36 104.52 47.26 o 3 5 1 1091.19 1302.03 122.75 o 4 5 1 80.90 47.29 29.83 o 5 5 1 54.25 35.57 27.60 o -5 6 1 29.79 26.59 26.79 o -4 6 1 88.54 63.75 145.86 o -3 6 1 118.75 162.26 57.54 o -2 6 1 213.00 215.56 64.21 o -1 6 1 697.27 752.90 164.97 o 0 6 1 223.70 269.96 73.34 o 1 6 1 682.59 832.57 168.73 o 2 6 1 212.20 162.65 82.42 o 3 6 1 121.22 164.20 55.88 o 4 6 1 88.34 149.48 57.13 o 5 6 1 29.44 52.18 28.34 o -4 7 1 176.65 334.09 88.61 o -3 7 1 108.13 207.46 59.02 o -2 7 1 100.32 82.78 39.65 o -1 7 1 383.05 387.71 128.54 o 0 7 1 40.60 40.77 33.26 o 1 7 1 378.27 464.20 136.81 o 2 7 1 101.74 139.05 48.03 o 3 7 1 112.13 170.31 59.14 o 4 7 1 175.35 201.49 68.05 o -3 8 1 5.10 5.32 33.97 o -2 8 1 70.37 103.20 47.94 o -1 8 1 258.11 202.25 141.94 o 0 8 1 371.16 475.19 113.86 o 1 8 1 258.18 295.22 123.67 o 2 8 1 72.81 143.21 55.60 o 3 8 1 4.79 0.00 29.67 o -2 9 1 73.93 186.81 54.56 o -1 9 1 103.53 71.71 70.71 o 0 9 1 27.60 35.60 27.06 o 1 9 1 105.06 58.80 126.83 o 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46.72 21.77 o -3 3 2 503.76 569.62 74.71 o -2 3 2 283.14 277.43 39.04 o -1 3 2 976.34 1020.63 64.24 o 0 3 2 794.50 760.13 56.56 o 1 3 2 993.41 1002.13 52.89 o 2 3 2 286.46 271.71 43.91 o 3 3 2 512.92 574.44 74.04 o 4 3 2 59.20 57.39 27.07 o 5 3 2 40.87 30.04 28.24 o 6 3 2 113.84 98.41 44.81 o -5 4 2 8.57 13.33 20.59 o -4 4 2 48.35 89.51 35.79 o -3 4 2 753.86 820.39 94.67 o -2 4 2 446.91 408.96 80.30 o -1 4 2 900.92 915.13 93.28 o 0 4 2 1852.26 1895.68 103.08 o 1 4 2 885.09 944.19 75.23 o 2 4 2 439.91 415.72 49.28 o 3 4 2 756.17 811.29 92.14 o 4 4 2 49.06 77.74 30.35 o 5 4 2 8.23 0.00 23.43 o -5 5 2 314.41 316.97 76.05 o -4 5 2 550.05 632.01 96.51 o -3 5 2 218.83 260.80 89.28 o -2 5 2 330.53 277.78 55.82 o -1 5 2 680.28 776.10 99.29 o 0 5 2 1.62 26.68 21.10 o 1 5 2 688.78 781.37 109.40 o 2 5 2 320.46 343.53 75.95 o 3 5 2 209.54 280.37 57.82 o 4 5 2 550.86 646.47 97.80 o 5 5 2 323.53 332.78 78.21 o -5 6 2 218.56 297.86 76.87 o -4 6 2 58.35 89.19 106.48 o -3 6 2 69.28 73.78 45.12 o -2 6 2 464.85 327.59 128.67 o -1 6 2 70.94 82.32 45.86 o 0 6 2 89.92 110.86 50.40 o 1 6 2 71.73 91.33 37.65 o 2 6 2 458.02 431.16 71.34 o 3 6 2 72.38 107.70 40.66 o 4 6 2 61.71 67.90 33.50 o 5 6 2 221.15 310.86 79.33 o -4 7 2 85.77 124.27 60.86 o -3 7 2 21.09 25.05 30.32 o -2 7 2 272.80 272.68 57.33 o -1 7 2 16.04 31.86 43.11 o 0 7 2 762.15 987.84 144.04 o 1 7 2 17.20 44.90 53.70 o 2 7 2 272.27 354.94 74.98 o 3 7 2 22.86 7.23 17.92 o 4 7 2 86.94 51.58 37.37 o -3 8 2 7.26 0.00 18.42 o -2 8 2 14.57 7.77 17.98 o -1 8 2 42.74 0.00 91.81 o 0 8 2 25.16 49.79 40.62 o 1 8 2 40.40 22.02 33.46 o 2 8 2 15.68 13.06 22.52 o 3 8 2 6.58 11.39 25.56 o -2 9 2 2.44 0.00 49.62 o -1 9 2 41.40 26.80 118.06 o 0 9 2 6.02 0.00 42.73 o 1 9 2 40.57 0.00 60.35 o 2 9 2 2.15 0.00 50.35 o 1 0 3 19.53 13.43 10.56 o 2 0 3 480.57 470.54 38.22 o 3 0 3 2867.72 2628.92 158.90 o 4 0 3 68.77 93.41 35.57 o 5 0 3 67.32 64.35 40.34 o 6 0 3 94.09 64.12 26.15 o -6 1 3 265.06 194.40 52.83 o -5 1 3 1379.86 1376.27 162.10 o -4 1 3 467.24 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4 365.03 356.27 70.41 o 6 1 4 13.94 3.90 35.34 o -6 2 4 245.49 304.71 87.79 o -5 2 4 408.83 343.45 78.78 o -4 2 4 718.63 666.53 60.40 o -3 2 4 1148.55 1060.19 83.14 o -2 2 4 1302.62 1312.62 67.38 o -1 2 4 8056.94 8078.61 152.38 o 0 2 4 754.00 776.23 39.75 o 1 2 4 8028.02 8027.21 123.56 o 2 2 4 1316.60 1322.12 63.47 o 3 2 4 1150.59 1088.02 96.95 o 4 2 4 735.97 849.79 96.29 o 5 2 4 396.96 359.65 64.79 o 6 2 4 243.45 259.23 78.05 o -6 3 4 24.78 28.15 33.97 o -5 3 4 160.91 152.42 33.97 o -4 3 4 1592.86 1550.72 138.80 o -3 3 4 432.18 514.22 72.46 o -2 3 4 1686.13 1810.42 92.61 o -1 3 4 2084.05 2012.52 90.45 o 0 3 4 528.70 503.21 45.07 o 1 3 4 2097.85 2093.24 72.74 o 2 3 4 1652.97 1863.50 112.39 o 3 3 4 432.24 499.57 68.33 o 4 3 4 1595.75 1538.83 137.13 o 5 3 4 164.82 156.35 67.21 o 6 3 4 26.51 13.04 30.50 o -5 4 4 225.58 175.52 53.59 o -4 4 4 156.50 151.68 43.92 o -3 4 4 67.46 30.00 19.53 o -2 4 4 1948.66 1903.53 139.02 o -1 4 4 3406.14 3513.11 161.76 o 0 4 4 1037.21 1047.12 75.58 o 1 4 4 3338.48 3578.21 127.60 o 2 4 4 1923.59 2003.04 122.54 o 3 4 4 69.54 80.49 24.51 o 4 4 4 157.86 210.81 54.03 o 5 4 4 224.55 242.90 59.77 o -5 5 4 40.62 50.05 33.25 o -4 5 4 8.57 2.27 21.14 o -3 5 4 70.87 96.88 82.72 o -2 5 4 0.54 0.00 5.67 o -1 5 4 28.63 14.15 26.96 o 0 5 4 170.45 173.20 40.23 o 1 5 4 28.68 17.95 14.69 o 2 5 4 0.52 4.38 24.06 o 3 5 4 75.78 119.64 42.01 o 4 5 4 9.41 53.11 33.76 o 5 5 4 42.52 42.71 37.12 o -5 6 4 67.66 99.48 69.78 o -4 6 4 175.22 274.08 111.63 o -3 6 4 359.60 401.91 85.33 o -2 6 4 81.20 48.17 34.56 o -1 6 4 129.82 126.35 46.94 o 0 6 4 0.25 18.03 18.31 o 1 6 4 127.24 123.69 37.42 o 2 6 4 77.17 92.63 34.81 o 3 6 4 367.64 386.62 77.67 o 4 6 4 170.43 172.09 49.33 o 5 6 4 66.65 139.16 46.21 o -4 7 4 37.55 38.39 34.96 o -3 7 4 38.43 5.12 18.94 o -2 7 4 11.05 13.06 24.11 o -1 7 4 200.63 107.51 152.47 o 0 7 4 4.28 14.88 20.07 o 1 7 4 202.92 220.43 53.25 o 2 7 4 10.00 40.11 30.83 o 3 7 4 36.53 42.43 29.69 o 4 7 4 38.02 56.33 61.95 o -3 8 4 47.65 28.21 31.15 o -2 8 4 8.69 0.00 44.55 o -1 8 4 349.84 209.35 134.10 o 0 8 4 117.13 159.86 60.44 o 1 8 4 347.84 399.02 92.88 o 2 8 4 9.44 0.38 16.05 o 3 8 4 49.37 151.09 57.28 o -2 9 4 172.59 142.85 78.31 o -1 9 4 230.54 99.20 173.47 o 0 9 4 16.60 114.20 88.58 o 1 9 4 229.46 123.90 148.66 o 2 9 4 169.62 245.67 138.07 o 1 0 5 1697.32 1596.46 45.42 o 2 0 5 1747.58 1738.46 57.73 o 3 0 5 1.00 11.24 21.22 o 4 0 5 95.72 157.04 73.84 o 5 0 5 218.48 193.87 44.21 o 6 0 5 65.34 95.14 35.06 o -6 1 5 153.37 147.28 58.51 o -5 1 5 94.04 30.24 29.23 o -4 1 5 187.42 161.56 32.76 o -3 1 5 758.13 751.81 47.67 o -2 1 5 434.86 426.60 27.59 o -1 1 5 979.37 944.86 37.26 o 0 1 5 5419.44 5339.11 80.41 o 1 1 5 960.10 916.96 39.94 o 2 1 5 442.76 461.08 39.50 o 3 1 5 774.96 857.21 76.68 o 4 1 5 185.97 292.74 56.92 o 5 1 5 99.39 60.83 39.91 o 6 1 5 158.41 196.43 59.10 o -6 2 5 69.99 40.22 32.82 o -5 2 5 462.58 406.58 87.95 o -4 2 5 362.34 233.86 47.16 o -3 2 5 439.61 483.50 55.53 o -2 2 5 2464.34 2590.12 95.39 o -1 2 5 912.78 898.20 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