#------------------------------------------------------------------------------ #$Date: 2020-11-25 07:22:02 +0200 (Wed, 25 Nov 2020) $ #$Revision: 259245 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/36/2243685.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_2243685 _cell_angle_alpha 90.000 _cell_angle_beta 91.929 _cell_angle_gamma 90.000 _cell_length_a 20.7595 _cell_length_b 9.5527 _cell_length_c 12.0448 _exptl_crystal_F_000 1024.00 _reflns_d_resolution_high 0.8000 _cod_data_source_file hb7947Isup2.hkl _cod_data_source_block I _shelx_title ' oswego1_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 216.39 _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 2 0 0 292.11 272.68 12.14 o 3 0 0 298.12 273.61 21.50 o 4 0 0 44081.50 42595.74 126.88 o 5 0 0 2224.82 2111.46 39.02 o 6 0 0 5506.68 5225.08 135.29 o 7 0 0 6838.70 7038.33 79.42 o 8 0 0 12648.71 12644.90 214.50 o 9 0 0 3746.43 3667.53 69.05 o 10 0 0 86.23 54.13 16.17 o 11 0 0 8665.37 9342.78 132.41 o 12 0 0 1543.91 1457.54 36.17 o 13 0 0 54.49 43.95 17.50 o 14 0 0 70.97 52.05 18.60 o 15 0 0 1757.02 1762.73 49.76 o 16 0 0 247.70 210.10 28.41 o 17 0 0 1960.38 1928.30 64.23 o 18 0 0 0.35 0.27 38.26 o 19 0 0 2439.02 2562.52 97.62 o 20 0 0 370.62 360.31 82.04 o 21 0 0 0.49 -18.35 37.50 o 22 0 0 135.14 131.32 42.60 o 23 0 0 133.55 150.73 45.65 o 24 0 0 27.86 40.25 43.34 o 25 0 0 39.52 70.62 46.14 o 1 1 0 2169.65 2123.65 31.56 o 2 1 0 1568.17 1506.81 25.28 o 3 1 0 5380.02 5390.36 70.68 o 4 1 0 5944.98 5880.43 62.59 o 5 1 0 8016.04 7968.28 109.88 o 6 1 0 228.04 235.97 15.54 o 7 1 0 4676.63 4574.95 39.97 o 8 1 0 0.05 3.97 10.77 o 9 1 0 34.04 34.73 11.76 o 10 1 0 17.76 21.71 11.27 o 11 1 0 335.12 394.87 19.31 o 12 1 0 560.92 566.75 19.70 o 13 1 0 342.40 337.28 18.77 o 14 1 0 266.59 250.03 17.89 o 15 1 0 1528.52 1545.08 31.94 o 16 1 0 524.39 458.04 28.46 o 17 1 0 2901.75 3010.62 59.74 o 18 1 0 226.33 259.54 25.39 o 19 1 0 268.16 300.80 29.40 o 20 1 0 933.96 877.62 51.40 o 21 1 0 61.54 106.65 30.81 o 22 1 0 247.23 192.51 34.22 o 23 1 0 0.30 -2.78 31.16 o 24 1 0 247.33 230.67 40.33 o 25 1 0 761.40 1008.32 70.60 o 0 2 0 2232.57 2236.24 18.97 o 1 2 0 23905.35 24180.50 111.81 o 2 2 0 640.56 571.06 31.62 o 3 2 0 9722.58 9973.40 158.40 o 4 2 0 20.79 20.62 7.31 o 5 2 0 1162.22 1187.34 17.59 o 6 2 0 4625.62 4491.11 44.12 o 7 2 0 945.66 871.69 19.56 o 8 2 0 1676.15 1706.08 24.70 o 9 2 0 0.56 15.33 11.73 o 10 2 0 1998.70 2088.15 36.33 o 11 2 0 31.58 28.31 12.29 o 12 2 0 48.68 36.49 12.78 o 13 2 0 142.12 127.59 15.36 o 14 2 0 943.76 904.18 30.26 o 15 2 0 100.54 82.37 17.94 o 16 2 0 912.14 861.90 33.48 o 17 2 0 145.89 141.27 21.04 o 18 2 0 241.37 287.88 27.01 o 19 2 0 46.34 58.04 23.24 o 20 2 0 118.26 112.19 25.10 o 21 2 0 22.26 10.07 24.86 o 22 2 0 5.07 21.37 30.04 o 23 2 0 219.17 228.46 40.95 o 24 2 0 156.23 230.69 42.41 o 25 2 0 0.77 21.63 44.41 o 1 3 0 1794.79 1779.01 21.51 o 2 3 0 4416.42 4278.23 34.41 o 3 3 0 1301.92 1249.52 17.97 o 4 3 0 5500.82 5621.49 56.92 o 5 3 0 2474.89 2561.94 25.14 o 6 3 0 3440.89 3348.43 38.99 o 7 3 0 65.73 59.06 10.36 o 8 3 0 381.50 369.46 18.17 o 9 3 0 1486.20 1483.39 24.67 o 10 3 0 325.59 354.85 19.76 o 11 3 0 172.42 169.19 14.21 o 12 3 0 1067.98 1008.19 26.23 o 13 3 0 527.54 524.91 24.52 o 14 3 0 14.93 23.66 16.22 o 15 3 0 244.22 244.94 21.29 o 16 3 0 1304.90 1297.04 37.22 o 17 3 0 826.28 799.05 35.22 o 18 3 0 141.33 117.36 22.21 o 19 3 0 735.39 731.67 41.06 o 20 3 0 265.04 260.47 28.57 o 21 3 0 12.31 -2.05 26.62 o 22 3 0 163.34 153.84 34.43 o 23 3 0 135.72 124.51 36.52 o 24 3 0 199.45 140.63 46.64 o 25 3 0 2.44 -21.38 42.54 o 0 4 0 845.53 872.16 20.10 o 1 4 0 458.82 534.13 13.30 o 2 4 0 63.98 38.81 11.80 o 3 4 0 2617.64 2684.83 27.76 o 4 4 0 2319.55 2331.68 26.80 o 5 4 0 1247.62 1322.32 30.49 o 6 4 0 7400.72 7849.91 82.89 o 7 4 0 82.79 80.20 8.96 o 8 4 0 27.03 18.23 9.95 o 9 4 0 111.20 112.48 12.04 o 10 4 0 88.36 98.10 12.82 o 11 4 0 724.46 766.59 24.16 o 12 4 0 1408.98 1357.85 28.55 o 13 4 0 76.26 89.48 15.46 o 14 4 0 92.33 103.79 16.72 o 15 4 0 550.20 508.95 31.86 o 16 4 0 197.09 157.75 22.74 o 17 4 0 362.30 355.94 29.49 o 18 4 0 14.44 0.76 21.84 o 19 4 0 82.83 99.85 25.11 o 20 4 0 0.34 -13.83 28.13 o 21 4 0 0.17 22.20 30.43 o 22 4 0 94.84 144.53 34.84 o 23 4 0 126.35 156.93 36.87 o 24 4 0 0.02 -23.41 33.02 o 1 5 0 268.23 258.15 13.99 o 2 5 0 218.36 251.90 13.18 o 3 5 0 116.89 111.91 9.82 o 4 5 0 3.39 6.80 7.37 o 5 5 0 818.25 851.73 18.08 o 6 5 0 478.00 462.48 15.91 o 7 5 0 7.11 4.24 9.51 o 8 5 0 30.07 25.07 10.69 o 9 5 0 252.00 215.68 16.62 o 10 5 0 1610.91 1594.70 28.18 o 11 5 0 100.85 109.42 15.04 o 12 5 0 991.02 944.26 29.75 o 13 5 0 67.71 46.02 16.21 o 14 5 0 309.52 310.75 24.47 o 15 5 0 774.14 707.67 35.46 o 16 5 0 10.78 19.36 21.08 o 17 5 0 131.73 100.88 24.12 o 18 5 0 8.46 23.45 25.02 o 19 5 0 58.73 31.88 27.65 o 20 5 0 0.45 -15.33 28.78 o 21 5 0 18.19 38.37 34.40 o 22 5 0 0.15 -14.84 35.20 o 23 5 0 44.14 28.76 38.01 o 0 6 0 1934.43 1934.12 37.02 o 1 6 0 333.20 400.08 18.29 o 2 6 0 1187.25 1226.15 22.72 o 3 6 0 286.43 265.36 16.83 o 4 6 0 56.22 82.14 11.29 o 5 6 0 1628.82 1669.72 26.06 o 6 6 0 2243.78 2241.06 33.44 o 7 6 0 1116.56 1132.56 25.45 o 8 6 0 428.68 389.32 19.42 o 9 6 0 407.96 381.73 19.55 o 10 6 0 258.61 264.54 22.57 o 11 6 0 2775.39 2798.93 42.57 o 12 6 0 870.92 831.42 36.61 o 13 6 0 172.32 196.78 20.46 o 14 6 0 1596.52 1550.37 38.29 o 15 6 0 866.96 887.17 40.72 o 16 6 0 251.15 242.68 27.02 o 17 6 0 108.58 89.48 27.21 o 18 6 0 123.12 101.82 28.22 o 19 6 0 0.12 -11.67 27.16 o 20 6 0 5.89 -0.47 28.29 o 21 6 0 8.15 21.27 30.80 o 22 6 0 79.49 84.71 38.05 o 1 7 0 624.58 597.59 22.04 o 2 7 0 11.87 19.38 12.17 o 3 7 0 204.84 203.85 17.05 o 4 7 0 1958.13 1942.34 29.10 o 5 7 0 1813.79 1820.38 38.35 o 6 7 0 91.65 66.91 14.31 o 7 7 0 2092.62 2064.70 32.39 o 8 7 0 211.13 204.64 18.10 o 9 7 0 750.40 726.43 24.72 o 10 7 0 325.70 325.35 21.84 o 11 7 0 129.30 92.50 16.48 o 12 7 0 42.90 64.08 14.82 o 13 7 0 638.43 605.50 30.83 o 14 7 0 0.06 0.98 17.30 o 15 7 0 443.13 446.64 33.70 o 16 7 0 23.30 35.28 24.32 o 17 7 0 175.79 191.36 29.04 o 18 7 0 207.99 201.22 29.73 o 19 7 0 0.09 -22.03 40.02 o 20 7 0 199.34 274.18 37.44 o 21 7 0 0.03 -41.04 41.04 o 0 8 0 501.49 549.40 34.83 o 1 8 0 302.61 287.99 21.55 o 2 8 0 218.89 206.52 18.15 o 3 8 0 1053.07 973.23 27.94 o 4 8 0 106.57 118.83 16.15 o 5 8 0 98.15 108.97 17.58 o 6 8 0 806.31 783.66 27.83 o 7 8 0 1213.53 1216.39 32.05 o 8 8 0 260.93 251.84 26.99 o 9 8 0 208.75 215.52 21.42 o 10 8 0 411.20 386.57 29.32 o 11 8 0 1446.08 1472.80 40.10 o 12 8 0 60.58 53.64 20.16 o 13 8 0 90.06 76.22 22.75 o 14 8 0 184.75 205.13 32.65 o 15 8 0 19.01 -5.43 28.53 o 16 8 0 29.36 6.83 30.81 o 17 8 0 14.10 48.39 32.41 o 18 8 0 11.31 39.58 34.33 o 19 8 0 1069.80 1223.99 68.30 o 1 9 0 7.96 11.58 15.13 o 2 9 0 0.47 3.64 15.62 o 3 9 0 313.36 331.95 25.11 o 4 9 0 736.36 656.27 36.77 o 5 9 0 819.02 760.33 37.05 o 6 9 0 740.65 718.87 37.85 o 7 9 0 480.76 488.61 35.26 o 8 9 0 57.38 67.84 22.73 o 9 9 0 1285.88 1283.26 39.20 o 10 9 0 125.46 77.70 20.50 o 11 9 0 9.00 -3.56 19.46 o 12 9 0 333.83 274.12 29.96 o 13 9 0 23.44 16.90 23.04 o 14 9 0 425.87 457.10 42.71 o 15 9 0 27.60 58.32 31.47 o 16 9 0 19.26 23.28 31.70 o 17 9 0 52.53 117.60 36.02 o 0 10 0 408.12 423.18 42.93 o 1 10 0 151.93 165.99 23.65 o 2 10 0 362.45 370.64 33.86 o 3 10 0 149.07 173.66 24.60 o 4 10 0 279.36 283.67 28.16 o 5 10 0 2073.64 2110.83 51.02 o 6 10 0 92.07 150.12 25.67 o 7 10 0 126.74 158.87 26.37 o 8 10 0 36.49 3.83 24.22 o 9 10 0 111.77 77.89 23.10 o 10 10 0 35.72 42.64 25.22 o 11 10 0 397.66 388.66 38.54 o 12 10 0 405.33 448.82 47.66 o 13 10 0 9.08 22.77 31.63 o 14 10 0 44.38 61.14 32.14 o 1 11 0 346.53 386.40 45.97 o 2 11 0 17.38 -1.17 30.20 o 3 11 0 81.26 96.61 24.99 o 4 11 0 19.17 32.74 24.20 o 5 11 0 129.16 160.97 27.70 o 6 11 0 121.12 112.40 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1 1 16955.26 16562.06 198.38 o 6 1 1 3770.93 3555.00 46.82 o 7 1 1 1071.48 1066.69 21.47 o 8 1 1 1399.74 1346.90 23.91 o 9 1 1 5479.50 5692.14 48.89 o 10 1 1 472.58 541.64 17.92 o 11 1 1 6053.27 6301.26 72.59 o 12 1 1 1082.63 1056.10 21.67 o 13 1 1 62.39 45.65 12.52 o 14 1 1 592.21 603.19 24.37 o 15 1 1 2267.72 2288.29 43.46 o 16 1 1 22.78 10.34 18.63 o 17 1 1 1.12 -18.80 19.43 o 18 1 1 99.17 123.37 23.02 o 19 1 1 5.59 -16.13 26.26 o 20 1 1 878.68 851.40 51.19 o 21 1 1 35.23 -5.52 28.80 o 22 1 1 468.09 466.05 45.97 o 23 1 1 253.00 259.26 37.69 o 24 1 1 257.96 255.94 39.52 o 25 1 1 1.55 -14.32 31.18 o -25 2 1 28.74 0.35 43.42 o -24 2 1 0.02 21.41 43.44 o -23 2 1 262.30 307.80 43.14 o -22 2 1 0.27 -0.55 29.57 o -21 2 1 558.94 574.99 43.06 o -20 2 1 595.70 671.30 53.94 o -19 2 1 601.33 619.23 39.86 o -18 2 1 986.95 944.73 37.58 o -17 2 1 79.57 77.46 19.84 o -16 2 1 346.27 353.09 26.54 o -15 2 1 904.78 915.32 32.11 o -14 2 1 2980.56 2950.14 45.91 o -13 2 1 58.83 60.89 15.49 o -12 2 1 73.29 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59.54 32.96 o 24 2 1 72.85 78.19 34.73 o 25 2 1 0.32 17.34 37.69 o -25 3 1 41.52 96.91 47.47 o -24 3 1 7.07 -10.92 42.14 o -23 3 1 8.12 -2.87 32.12 o -22 3 1 57.95 72.12 32.57 o -21 3 1 241.89 244.57 34.90 o -20 3 1 243.65 238.86 33.96 o -19 3 1 0.49 11.13 22.53 o -18 3 1 517.01 580.38 35.42 o -17 3 1 630.86 610.32 34.18 o -16 3 1 2035.15 2036.73 41.52 o -15 3 1 136.14 133.57 19.31 o -14 3 1 538.93 531.11 28.27 o -13 3 1 44.74 39.88 14.72 o -12 3 1 134.78 122.11 14.84 o -11 3 1 1103.86 1058.38 25.18 o -10 3 1 223.79 216.36 15.34 o -9 3 1 207.00 238.88 16.65 o -8 3 1 736.04 819.60 21.10 o -7 3 1 2857.69 3011.32 39.05 o -6 3 1 189.12 243.38 15.48 o -5 3 1 33.08 36.89 9.35 o -4 3 1 5973.47 6429.52 56.44 o -3 3 1 593.06 579.25 16.45 o -2 3 1 6587.07 6282.34 31.99 o -1 3 1 3422.95 3584.93 24.06 o 0 3 1 229.61 264.73 15.72 o 1 3 1 391.84 445.34 19.50 o 2 3 1 2600.10 2551.01 25.20 o 3 3 1 948.06 863.67 19.61 o 4 3 1 216.02 188.43 18.13 o 5 3 1 33.72 31.31 11.01 o 6 3 1 141.68 149.17 12.38 o 7 3 1 26.30 16.86 8.01 o 8 3 1 2620.91 2741.33 41.20 o 9 3 1 420.87 458.71 19.05 o 10 3 1 906.05 928.72 21.22 o 11 3 1 82.26 98.90 12.33 o 12 3 1 26.03 32.46 13.26 o 13 3 1 148.50 151.11 15.81 o 14 3 1 1573.05 1659.31 32.88 o 15 3 1 331.72 366.70 26.23 o 16 3 1 0.01 -12.62 17.71 o 17 3 1 1519.33 1530.54 39.98 o 18 3 1 346.01 306.63 26.52 o 19 3 1 66.42 62.71 23.76 o 20 3 1 0.67 13.31 24.87 o 21 3 1 268.25 257.09 29.80 o 22 3 1 187.11 179.51 32.66 o 23 3 1 87.44 73.80 37.17 o 24 3 1 102.75 24.00 43.27 o -24 4 1 125.08 128.33 38.25 o -23 4 1 0.45 -12.80 32.74 o -22 4 1 0.44 5.66 32.59 o -21 4 1 22.22 -3.34 29.95 o -20 4 1 5.50 1.69 25.82 o -19 4 1 2.83 -0.67 24.72 o -18 4 1 9.41 10.32 23.65 o -17 4 1 343.47 346.43 30.80 o -16 4 1 661.47 641.20 36.34 o -15 4 1 204.59 198.75 22.27 o -14 4 1 2527.63 2361.86 53.21 o -13 4 1 81.90 95.72 15.93 o -12 4 1 75.99 62.00 14.14 o -11 4 1 35.74 39.44 12.96 o -10 4 1 218.25 232.00 16.54 o -9 4 1 1066.62 1105.11 23.42 o -8 4 1 120.42 123.54 11.91 o -7 4 1 6302.34 6350.28 85.89 o -6 4 1 274.05 270.58 15.43 o -5 4 1 155.01 156.95 14.05 o -4 4 1 623.60 583.13 20.40 o -3 4 1 2844.47 3002.47 40.21 o -2 4 1 406.26 431.99 17.06 o -1 4 1 175.22 134.36 10.70 o 0 4 1 333.69 329.04 23.37 o 1 4 1 2586.63 2652.47 29.78 o 2 4 1 67.27 48.42 9.94 o 3 4 1 1560.49 1566.14 28.65 o 4 4 1 147.27 111.75 13.28 o 5 4 1 2715.82 2853.22 44.21 o 6 4 1 287.93 290.05 27.35 o 7 4 1 1102.98 1214.65 21.44 o 8 4 1 0.88 -0.13 7.86 o 9 4 1 1671.56 1579.74 23.89 o 10 4 1 0.84 -9.94 9.94 o 11 4 1 771.33 753.28 23.44 o 12 4 1 179.52 163.40 15.25 o 13 4 1 404.11 376.59 23.53 o 14 4 1 927.19 921.36 29.71 o 15 4 1 410.90 414.39 28.22 o 16 4 1 249.63 248.09 22.81 o 17 4 1 67.39 81.73 22.45 o 18 4 1 85.47 59.32 23.20 o 19 4 1 119.27 124.31 26.10 o 20 4 1 79.22 73.33 27.81 o 21 4 1 0.29 5.79 27.06 o 22 4 1 116.59 114.79 32.53 o 23 4 1 13.14 19.73 33.60 o 24 4 1 158.42 187.01 49.17 o -23 5 1 5.41 24.03 37.52 o -22 5 1 289.09 349.78 45.34 o -21 5 1 7.33 20.15 30.82 o -20 5 1 32.81 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