#------------------------------------------------------------------------------ #$Date: 2020-02-07 08:08:22 +0200 (Fri, 07 Feb 2020) $ #$Revision: 247945 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/32/2243270.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_2243270 _cell_angle_alpha 90.000 _cell_angle_beta 94.896 _cell_angle_gamma 90.000 _cell_length_a 7.4892 _cell_length_b 15.9488 _cell_length_c 22.4266 _exptl_crystal_F_000 1260.00 _reflns_d_resolution_high 0.7096 _cod_data_source_file lh5945Isup2.hkl _cod_data_source_block I _shelx_title ' lv4821 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 341.65 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 10 0 -4 17.09 6.68 40.17 o 6 0 -2 1.72 0.00 18.09 o 2 0 0 5022.32 1271.87 39.15 o 2 0 0 5022.32 6240.13 53.99 o 3 0 0 21345.19 21657.84 172.27 o 4 0 0 9075.47 9793.57 111.42 o 5 0 0 2129.19 2005.58 66.24 o 6 0 0 1597.74 1731.63 81.54 o 7 0 0 2749.75 3050.07 158.36 o 8 0 0 979.10 1060.91 112.90 o 9 0 0 13.57 88.78 43.60 o 10 0 0 2909.37 3273.18 224.50 o 2 1 0 11744.23 13605.09 54.46 o 3 1 0 3268.21 3535.81 36.18 o 4 1 0 32818.54 34538.86 171.90 o 5 1 0 80.25 106.41 13.08 o 6 1 0 5094.09 5564.77 92.77 o 7 1 0 5587.37 5575.90 134.14 o 8 1 0 1363.98 1428.74 100.47 o 9 1 0 110.36 71.06 31.36 o 10 1 0 289.50 167.73 43.79 o 1 2 0 852.71 939.57 19.57 o 2 2 0 31924.72 35538.26 222.83 o 3 2 0 20682.47 21563.49 111.32 o 4 2 0 1231.32 1261.66 38.87 o 5 2 0 1881.70 1913.65 52.14 o 6 2 0 1583.82 1732.19 53.62 o 7 2 0 0.73 0.00 16.88 o 8 2 0 1317.71 1407.13 74.59 o 9 2 0 44.25 61.97 33.40 o 10 2 0 384.54 347.51 57.42 o 1 3 0 161.75 142.96 9.00 o 2 3 0 15582.15 15837.30 87.57 o 3 3 0 133.41 128.02 11.04 o 4 3 0 2613.33 2713.41 50.84 o 5 3 0 742.91 699.20 31.91 o 6 3 0 440.84 433.79 30.61 o 7 3 0 1894.16 1971.44 84.23 o 8 3 0 8.52 15.68 21.15 o 9 3 0 215.52 216.43 35.53 o 10 3 0 1558.54 1404.34 106.96 o 0 4 0 3744.60 4229.26 71.06 o 1 4 0 4912.64 4750.44 66.33 o 2 4 0 2465.96 2591.88 47.78 o 3 4 0 2797.15 2953.78 41.56 o 4 4 0 547.91 611.16 27.83 o 5 4 0 2.13 15.49 12.52 o 6 4 0 5580.75 5710.69 98.71 o 7 4 0 7.71 33.68 18.46 o 8 4 0 809.98 821.57 61.04 o 9 4 0 891.42 873.70 65.31 o 10 4 0 29.64 8.44 35.53 o 1 5 0 51.71 39.71 8.63 o 2 5 0 9073.43 8840.64 98.98 o 3 5 0 81.50 102.70 12.52 o 4 5 0 691.89 656.16 26.53 o 5 5 0 3969.28 4094.75 77.37 o 6 5 0 261.58 263.56 25.60 o 7 5 0 200.34 309.66 32.65 o 8 5 0 180.89 174.22 34.88 o 9 5 0 560.44 543.54 54.46 o 10 5 0 1085.94 1039.57 93.33 o 0 6 0 26228.88 26451.51 477.85 o 1 6 0 34.60 51.86 11.32 o 2 6 0 5908.28 6161.37 84.70 o 3 6 0 233.49 214.85 15.31 o 4 6 0 581.66 639.92 25.23 o 5 6 0 430.16 397.79 26.44 o 6 6 0 3899.85 3935.37 84.33 o 7 6 0 221.61 281.28 28.20 o 8 6 0 430.38 457.54 42.86 o 9 6 0 364.88 439.26 52.97 o 10 6 0 525.12 517.65 56.87 o 1 7 0 2034.12 2043.24 49.82 o 2 7 0 3349.74 3317.15 51.58 o 3 7 0 1020.42 1024.17 32.38 o 4 7 0 1950.62 2044.45 48.52 o 5 7 0 208.16 215.78 21.15 o 6 7 0 56.87 60.86 14.75 o 7 7 0 60.63 87.11 19.85 o 8 7 0 223.43 240.37 33.77 o 9 7 0 627.59 671.28 61.88 o 0 8 0 10.60 15.59 11.50 o 1 8 0 316.86 409.30 24.03 o 2 8 0 3353.82 3728.77 63.36 o 3 8 0 638.25 525.26 42.02 o 4 8 0 584.20 571.37 25.79 o 5 8 0 3948.48 4023.68 89.62 o 6 8 0 589.49 620.16 39.89 o 7 8 0 219.68 245.28 26.44 o 8 8 0 181.17 162.16 32.19 o 9 8 0 76.96 73.10 29.13 o 1 9 0 3506.44 3356.67 57.89 o 2 9 0 276.30 263.00 17.44 o 3 9 0 10.40 26.81 12.34 o 4 9 0 1333.86 1334.21 38.68 o 5 9 0 18.31 23.84 11.60 o 6 9 0 8.88 20.87 13.08 o 7 9 0 2.81 14.75 17.26 o 8 9 0 36.86 6.49 24.12 o 9 9 0 31.38 47.13 37.66 o 0 10 0 7392.40 7759.41 203.91 o 1 10 0 51.66 58.17 11.32 o 2 10 0 2970.85 3114.64 56.40 o 3 10 0 1265.10 1280.59 36.92 o 4 10 0 676.65 700.87 30.15 o 5 10 0 6822.56 7123.11 105.48 o 6 10 0 447.46 451.32 35.90 o 7 10 0 75.18 120.32 22.91 o 8 10 0 328.73 302.06 44.25 o 9 10 0 126.14 139.25 39.80 o 1 11 0 4142.99 3993.91 63.18 o 2 11 0 1601.27 1564.46 42.67 o 3 11 0 0.49 36.37 19.11 o 4 11 0 692.14 674.90 37.39 o 5 11 0 59.90 122.18 18.74 o 6 11 0 289.30 247.88 37.76 o 7 11 0 217.53 266.06 40.08 o 8 11 0 110.91 93.98 30.89 o 9 11 0 378.46 438.06 55.94 o 0 12 0 14272.88 14450.03 311.33 o 1 12 0 750.67 732.88 33.95 o 2 12 0 106.36 85.07 14.66 o 3 12 0 1615.24 1711.22 48.15 o 4 12 0 837.20 852.92 41.38 o 5 12 0 772.41 800.51 47.78 o 6 12 0 48.97 53.62 23.84 o 7 12 0 95.68 74.77 24.95 o 8 12 0 343.19 350.11 47.78 o 1 13 0 121.31 141.57 21.52 o 2 13 0 1826.24 1641.18 41.28 o 3 13 0 3457.13 3841.58 72.82 o 4 13 0 5995.69 6145.50 110.77 o 5 13 0 1274.98 1400.82 56.68 o 6 13 0 1110.24 1020.37 69.21 o 7 13 0 2944.24 3327.17 135.63 o 8 13 0 552.13 540.10 59.65 o 0 14 0 2595.73 2421.09 104.74 o 1 14 0 7764.24 7759.97 148.52 o 2 14 0 803.35 794.20 36.37 o 3 14 0 2474.38 2608.67 73.47 o 4 14 0 3973.00 3927.39 92.77 o 5 14 0 1375.16 1439.04 60.21 o 6 14 0 145.21 228.95 38.50 o 7 14 0 60.14 233.69 42.30 o 8 14 0 610.42 571.46 81.45 o 1 15 0 11.00 26.25 19.48 o 2 15 0 559.55 624.52 33.86 o 3 15 0 2584.99 2770.65 79.60 o 4 15 0 881.22 920.18 48.70 o 5 15 0 1078.35 1131.69 54.27 o 6 15 0 1758.48 1703.99 93.79 o 7 15 0 2499.73 2391.87 147.60 o 0 16 0 722.80 871.57 72.64 o 1 16 0 1022.52 1119.82 56.31 o 2 16 0 318.31 320.05 26.62 o 3 16 0 2866.56 2876.78 83.96 o 4 16 0 667.35 733.90 45.27 o 5 16 0 8.88 40.26 36.46 o 6 16 0 2180.91 1806.59 127.28 o 7 16 0 8.15 25.51 38.13 o 1 17 0 1109.24 1133.08 50.74 o 2 17 0 2653.32 2344.10 76.44 o 3 17 0 232.93 325.99 35.35 o 4 17 0 926.53 906.91 59.19 o 5 17 0 53.15 112.34 28.85 o 6 17 0 367.57 302.71 58.63 o 0 18 0 1594.15 1593.31 150.19 o 1 18 0 47.20 61.13 18.55 o 2 18 0 1069.57 1123.53 50.65 o 3 18 0 1022.04 1105.16 67.81 o 4 18 0 55.02 26.44 23.29 o 5 18 0 1796.68 1659.74 83.86 o 6 18 0 95.63 69.67 47.59 o 1 19 0 3207.39 3274.66 205.11 o 2 19 0 285.86 269.59 31.91 o 3 19 0 57.99 89.06 25.60 o 4 19 0 729.15 702.82 59.37 o 5 19 0 0.30 86.37 27.55 o 0 20 0 1953.36 2343.35 131.55 o 1 20 0 469.00 480.73 41.28 o 2 20 0 330.92 313.65 37.76 o 3 20 0 228.25 183.40 30.61 o 4 20 0 191.52 192.96 34.14 o 1 21 0 834.03 874.54 69.39 o 2 21 0 613.42 575.17 54.92 o 3 21 0 13.34 188.14 62.34 o 0 22 0 84.67 182.29 51.49 o 1 22 0 75.98 147.50 32.01 o 2 22 0 66.78 91.47 34.97 o -10 1 1 348.28 345.57 54.27 o -9 1 1 22.11 31.54 54.18 o -8 1 1 234.44 221.25 41.00 o -7 1 1 174.34 199.73 28.67 o -6 1 1 1081.13 1182.07 56.77 o -5 1 1 320.03 317.55 22.73 o -4 1 1 1543.98 1602.68 38.31 o -3 1 1 1097.09 1147.00 30.71 o -2 1 1 2239.53 2889.02 45.18 o 2 1 1 8894.03 10648.71 81.45 o 3 1 1 1783.47 1837.67 25.23 o 4 1 1 11174.44 12531.28 77.83 o 5 1 1 186.19 208.55 14.56 o 6 1 1 907.04 1010.17 37.11 o 7 1 1 528.18 557.54 37.57 o 8 1 1 496.03 496.97 45.74 o 9 1 1 34.53 68.56 31.36 o 10 1 1 84.30 66.24 33.58 o -10 2 1 98.53 101.95 39.43 o -9 2 1 22.95 29.96 27.83 o -8 2 1 1442.59 1515.11 77.37 o -7 2 1 104.39 107.61 25.05 o -6 2 1 554.60 537.78 35.72 o -5 2 1 0.96 13.36 12.34 o -4 2 1 881.11 1083.55 35.72 o -3 2 1 133.51 137.95 15.77 o -2 2 1 68230.51 74953.17 631.48 o -1 2 1 52.05 50.47 5.66 o 1 2 1 2784.26 3153.69 32.75 o 2 2 1 23581.49 25567.51 146.39 o 3 2 1 7711.61 7855.06 48.24 o 4 2 1 5533.02 5900.50 60.30 o 5 2 1 150.80 148.15 12.99 o 6 2 1 371.75 343.25 28.39 o 7 2 1 51.72 73.57 23.10 o 8 2 1 2795.28 2926.78 112.25 o 9 2 1 61.46 69.21 31.45 o 10 2 1 40.08 44.90 30.80 o -10 3 1 469.38 509.67 67.35 o -9 3 1 580.10 517.93 51.39 o -8 3 1 719.34 728.15 55.01 o -7 3 1 428.06 433.33 36.09 o -6 3 1 2570.45 2686.23 76.63 o -5 3 1 2317.63 2484.46 58.91 o -4 3 1 1175.37 1033.08 35.07 o -3 3 1 10.19 18.46 9.18 o -2 3 1 2947.40 3336.17 40.91 o -1 3 1 3358.88 3645.28 38.13 o 0 3 1 197.19 274.50 11.87 o 1 3 1 2257.77 2513.68 32.19 o 2 3 1 38685.66 40404.02 225.06 o 3 3 1 2622.72 2635.86 30.06 o 4 3 1 7187.49 7595.30 70.32 o 5 3 1 58.21 69.86 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3242.66 52.60 o -1 5 1 5.36 20.41 8.81 o 0 5 1 87.88 123.48 10.85 o 1 5 1 3379.34 3520.41 48.24 o 2 5 1 4957.62 4946.55 91.29 o 3 5 1 870.19 941.52 27.55 o 4 5 1 834.53 903.94 30.61 o 5 5 1 93.77 114.11 15.40 o 6 5 1 533.87 560.14 34.32 o 7 5 1 174.30 207.90 25.14 o 8 5 1 786.14 677.59 56.59 o 9 5 1 1.58 24.86 21.52 o 10 5 1 452.91 476.28 56.31 o -10 6 1 26.44 10.11 24.86 o -9 6 1 576.40 544.18 54.73 o -8 6 1 609.16 671.56 48.98 o -7 6 1 1365.27 1499.25 65.68 o -6 6 1 204.53 203.63 21.52 o -5 6 1 987.89 1058.50 40.91 o -4 6 1 1121.31 1235.78 43.79 o -3 6 1 1739.08 1645.64 36.09 o -2 6 1 1867.99 2203.46 44.53 o -1 6 1 82.23 79.23 11.97 o 0 6 1 4938.18 5189.05 85.63 o 1 6 1 2589.97 2750.98 47.78 o 2 6 1 1412.05 1469.37 26.53 o 3 6 1 1413.77 1394.14 34.42 o 4 6 1 247.75 274.13 16.05 o 5 6 1 0.46 19.02 15.12 o 6 6 1 622.55 615.06 36.18 o 7 6 1 120.94 134.70 22.26 o 8 6 1 105.30 109.10 29.04 o 9 6 1 631.53 641.22 60.86 o 10 6 1 412.87 291.02 54.92 o -9 7 1 7.73 92.77 36.74 o -8 7 1 64.62 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8 1 20.44 27.27 21.52 o 6 8 1 1268.58 1325.77 57.24 o 7 8 1 81.22 99.26 19.39 o 8 8 1 399.83 386.38 40.82 o 9 8 1 609.03 674.25 65.40 o -9 9 1 517.40 625.54 62.25 o -8 9 1 289.78 292.97 42.40 o -7 9 1 0.30 17.90 23.47 o -6 9 1 475.78 461.62 35.16 o -5 9 1 567.90 733.06 55.29 o -4 9 1 692.54 649.39 27.55 o -3 9 1 2.96 0.00 7.70 o -2 9 1 293.01 329.52 21.89 o -1 9 1 459.54 441.86 27.92 o 0 9 1 277.56 263.74 19.95 o 1 9 1 1042.91 1089.39 26.25 o 2 9 1 2562.83 2572.96 43.69 o 3 9 1 0.12 7.61 10.11 o 4 9 1 149.25 145.09 13.54 o 5 9 1 121.85 112.44 15.77 o 6 9 1 215.38 206.78 26.25 o 7 9 1 850.38 861.09 51.12 o 8 9 1 38.71 52.41 27.92 o 9 9 1 13.32 130.16 48.52 o -9 10 1 89.02 78.02 32.19 o -8 10 1 10.71 0.00 23.10 o -7 10 1 506.14 490.94 50.10 o -6 10 1 451.57 449.84 35.62 o -5 10 1 3422.45 3464.84 74.03 o -4 10 1 1.25 16.42 9.83 o -3 10 1 2175.87 1992.69 59.28 o -2 10 1 6725.59 6632.27 94.72 o -1 10 1 284.77 222.09 15.31 o 0 10 1 1275.90 1369.00 60.76 o 1 10 1 2.39 156.04 39.98 o 2 10 1 399.71 435.27 20.78 o 3 10 1 1013.99 1066.48 32.75 o 4 10 1 240.59 248.90 22.17 o 5 10 1 906.61 956.82 41.00 o 6 10 1 192.34 211.05 26.44 o 7 10 1 5.47 79.04 24.58 o 8 10 1 239.24 213.37 37.66 o 9 10 1 38.13 221.53 55.57 o -9 11 1 1883.30 1839.34 102.79 o -8 11 1 49.65 13.64 28.29 o -7 11 1 416.99 419.04 49.63 o -6 11 1 688.76 728.33 75.14 o -5 11 1 395.34 425.53 35.53 o -4 11 1 173.77 158.64 16.14 o -3 11 1 1887.52 1869.02 89.15 o -2 11 1 455.64 484.07 25.33 o -1 11 1 6.38 63.18 18.00 o 0 11 1 1441.38 1401.93 67.44 o 1 11 1 1507.51 1250.72 48.98 o 2 11 1 754.77 837.71 31.82 o 3 11 1 226.17 368.20 27.74 o 4 11 1 775.66 726.57 36.92 o 5 11 1 21.22 45.55 13.82 o 6 11 1 1150.37 1108.87 54.83 o 7 11 1 9.09 18.83 24.77 o 8 11 1 313.47 353.82 68.93 o 9 11 1 0.16 94.16 48.24 o -8 12 1 653.70 729.82 65.12 o -7 12 1 446.76 498.17 53.16 o -6 12 1 244.98 235.26 37.39 o -5 12 1 3965.00 4237.24 104.83 o -4 12 1 0.37 8.16 16.33 o -3 12 1 9186.48 9683.63 118.84 o -2 12 1 206.76 208.64 19.11 o -1 12 1 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