#------------------------------------------------------------------------------ #$Date: 2018-11-17 05:34:44 +0200 (Sat, 17 Nov 2018) $ #$Revision: 212032 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/83/2108318.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_2108318 _cell_angle_alpha 90.000 _cell_angle_beta 97.122 _cell_angle_gamma 90.000 _cell_length_a 20.5840 _cell_length_b 7.1797 _cell_length_c 9.1451 _exptl_crystal_F_000 752.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file aw5013PI23sup19.hkl _cod_data_source_block PI24 _shelx_title ' PI24 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 252.53 _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 3 0 0 4748.35 3866.99 160.54 o 4 0 0 14163.02 12026.64 341.19 o 5 0 0 30367.37 27211.19 486.79 o 6 0 0 55419.02 50479.37 1071.31 o 7 0 0 14302.32 13447.09 222.41 o 8 0 0 1474.49 1433.37 53.51 o 9 0 0 3455.05 3363.37 88.91 o 10 0 0 12695.09 12497.02 224.55 o 11 0 0 15555.79 14995.21 263.53 o 12 0 0 25150.35 24799.16 401.92 o 13 0 0 2248.75 2075.27 78.81 o 14 0 0 13.43 29.77 31.30 o 15 0 0 6675.03 6572.49 251.98 o 16 0 0 3778.16 3738.39 184.24 o 17 0 0 9323.95 8974.44 323.10 o 18 0 0 5388.67 5209.63 231.66 o 19 0 0 2175.44 2121.51 151.73 o 20 0 0 2328.41 2343.01 165.28 o 21 0 0 921.49 1045.85 136.15 o 22 0 0 3360.52 3398.35 212.69 o 23 0 0 4210.03 4123.13 241.82 o 24 0 0 883.19 698.37 130.73 o 1 1 0 10716.48 11094.42 193.98 o 2 1 0 28134.19 29015.34 397.86 o 3 1 0 2209.21 2253.76 37.05 o 4 1 0 33096.96 32518.41 322.90 o 5 1 0 4223.98 4077.02 56.60 o 6 1 0 287.27 336.22 18.74 o 7 1 0 27817.91 26040.60 301.61 o 8 1 0 19649.21 18564.70 192.91 o 9 1 0 8011.63 7314.60 133.66 o 10 1 0 4944.21 4589.33 71.54 o 11 1 0 45.86 46.21 14.89 o 12 1 0 2148.61 2135.14 52.90 o 13 1 0 11279.35 10643.11 173.03 o 14 1 0 9895.22 9840.94 167.63 o 15 1 0 4628.13 4807.94 190.95 o 16 1 0 104.92 160.47 36.37 o 17 1 0 153.99 215.59 40.17 o 18 1 0 2300.28 2435.03 111.98 o 19 1 0 6222.06 6343.34 191.50 o 20 1 0 2724.91 2962.75 131.13 o 21 1 0 3539.07 3614.82 148.29 o 22 1 0 212.38 254.64 62.97 o 23 1 0 840.76 911.31 98.42 o 24 1 0 2200.70 2248.21 148.34 o 0 2 0 34160.52 33645.56 761.70 o 1 2 0 13987.09 13960.20 253.13 o 2 2 0 5350.25 5759.14 123.61 o 3 2 0 1962.41 2121.57 60.04 o 4 2 0 3001.10 3089.10 63.21 o 5 2 0 34087.33 33667.79 340.23 o 6 2 0 7760.44 7472.13 104.73 o 7 2 0 23579.93 23968.78 310.39 o 8 2 0 845.39 887.62 35.55 o 9 2 0 1422.16 1398.00 45.02 o 10 2 0 4016.49 3506.25 64.49 o 11 2 0 12895.28 12341.57 170.56 o 12 2 0 12381.30 11996.63 224.48 o 13 2 0 3856.74 3722.10 100.90 o 14 2 0 18.71 30.56 23.43 o 15 2 0 4219.29 4275.38 108.92 o 16 2 0 7303.66 7219.89 144.22 o 17 2 0 11320.87 11258.96 199.14 o 18 2 0 1041.18 1172.32 96.75 o 19 2 0 456.39 540.86 124.30 o 20 2 0 1008.37 1076.57 97.27 o 21 2 0 1669.57 1801.81 108.39 o 22 2 0 4057.91 3997.31 160.02 o 23 2 0 2078.26 2156.85 129.12 o 1 3 0 2160.85 2075.87 52.53 o 2 3 0 5052.69 4925.04 116.14 o 3 3 0 12823.08 12417.21 265.87 o 4 3 0 4935.64 5071.61 120.93 o 5 3 0 6603.65 6518.42 171.04 o 6 3 0 62.33 43.11 20.81 o 7 3 0 4164.32 4163.55 112.05 o 8 3 0 8223.54 7744.43 127.25 o 9 3 0 12347.53 12115.94 193.97 o 10 3 0 2315.72 2303.62 62.98 o 11 3 0 69.84 96.80 24.37 o 12 3 0 1268.29 1322.64 53.32 o 13 3 0 1762.28 1687.56 61.75 o 14 3 0 4321.65 4308.85 102.64 o 15 3 0 4799.78 4498.84 108.62 o 16 3 0 1424.94 1318.97 68.45 o 17 3 0 15.29 -22.81 34.12 o 18 3 0 1525.22 1617.29 90.89 o 19 3 0 1692.79 1856.03 114.93 o 20 3 0 2253.83 2200.90 118.30 o 21 3 0 1037.39 1138.43 107.03 o 22 3 0 89.32 87.30 62.32 o 0 4 0 6796.23 6215.80 185.60 o 1 4 0 3286.17 3454.70 69.93 o 2 4 0 3620.04 3414.35 98.65 o 3 4 0 1281.09 1366.14 58.77 o 4 4 0 3393.29 3377.07 99.76 o 5 4 0 5746.00 5650.60 205.24 o 6 4 0 3425.12 3355.00 147.67 o 7 4 0 854.73 986.25 99.57 o 8 4 0 12.25 13.18 20.46 o 9 4 0 69.57 101.27 25.62 o 10 4 0 5850.33 5800.63 115.60 o 11 4 0 1403.46 1368.15 49.18 o 12 4 0 5397.49 5251.90 112.03 o 13 4 0 82.21 103.92 28.71 o 14 4 0 61.20 71.65 28.89 o 15 4 0 1248.13 1371.03 98.84 o 16 4 0 2896.74 2919.21 135.81 o 17 4 0 1773.22 1635.84 144.96 o 18 4 0 351.12 403.03 104.99 o 19 4 0 59.51 27.77 73.16 o 20 4 0 24.71 -60.29 73.16 o 21 4 0 740.55 810.81 139.54 o 1 5 0 84.14 101.78 22.58 o 2 5 0 1296.95 1343.57 83.90 o 3 5 0 1721.70 1622.74 122.94 o 4 5 0 9.87 8.52 19.67 o 5 5 0 98.93 96.19 44.03 o 6 5 0 14.72 -20.32 29.80 o 7 5 0 399.85 529.02 83.32 o 8 5 0 1574.58 1678.71 67.52 o 9 5 0 325.38 408.42 43.29 o 10 5 0 555.01 662.48 70.89 o 11 5 0 139.48 159.20 37.09 o 12 5 0 707.10 743.12 98.82 o 13 5 0 715.41 861.61 120.57 o 14 5 0 2.73 63.00 68.41 o 15 5 0 31.10 35.22 67.06 o 16 5 0 934.28 794.55 136.15 o 17 5 0 240.73 142.25 89.41 o 18 5 0 7.03 -76.54 76.54 o 19 5 0 18.83 -25.06 84.67 o 0 6 0 1.97 -1.53 19.01 o 1 6 0 2375.21 2236.76 59.53 o 2 6 0 6.30 32.39 14.83 o 3 6 0 736.49 845.01 59.27 o 4 6 0 34.41 47.61 27.67 o 5 6 0 1242.08 1547.11 142.25 o 6 6 0 14.00 33.87 44.03 o 7 6 0 273.79 329.20 78.57 o 8 6 0 40.33 46.06 52.83 o 9 6 0 73.00 71.80 56.22 o 10 6 0 62.74 69.77 55.54 o 11 6 0 268.15 308.20 88.06 o 12 6 0 344.20 493.80 104.99 o 13 6 0 0.10 9.48 62.32 o 14 6 0 44.04 41.32 69.09 o 15 6 0 41.79 41.32 73.83 o 16 6 0 16.70 1.35 73.16 o 17 6 0 509.08 579.15 128.02 o 1 7 0 35.42 100.25 48.09 o 2 7 0 2803.89 2557.74 153.76 o 3 7 0 10.47 88.06 46.06 o 4 7 0 4.99 9.98 23.98 o 5 7 0 85.22 41.76 34.72 o 6 7 0 118.23 87.74 40.20 o 7 7 0 31.48 111.77 54.19 o 8 7 0 319.10 464.67 94.15 o 9 7 0 122.51 111.09 65.70 o 10 7 0 146.86 150.38 77.22 o 11 7 0 24.16 47.42 73.16 o 12 7 0 54.68 23.71 69.09 o 13 7 0 23.30 -6.10 70.45 o -24 1 1 86.50 159.20 68.41 o -23 1 1 523.16 544.15 82.61 o -22 1 1 164.17 221.36 79.59 o -21 1 1 240.72 247.25 63.67 o -20 1 1 129.72 198.41 54.93 o -19 1 1 808.16 1087.16 82.64 o -18 1 1 433.77 539.97 58.03 o -17 1 1 1039.89 1160.70 75.10 o -16 1 1 1114.24 1362.05 83.10 o -15 1 1 7.73 19.75 24.09 o -14 1 1 687.82 835.43 52.40 o -13 1 1 1004.45 1170.00 55.67 o -12 1 1 112.66 197.88 25.14 o -11 1 1 1357.31 1298.68 40.98 o -10 1 1 2251.54 2413.18 63.02 o -9 1 1 86.72 91.52 15.77 o -8 1 1 49.34 37.19 14.42 o -7 1 1 2165.13 2071.34 36.44 o -6 1 1 370.38 360.83 16.89 o -5 1 1 2527.32 2489.42 35.75 o -4 1 1 65.95 39.31 8.42 o -3 1 1 489.68 499.94 16.93 o -2 1 1 3705.00 3863.70 121.93 o -1 1 1 5.69 -3.29 5.34 o 0 1 1 843.46 748.49 16.43 o 1 1 1 3120.05 3083.42 43.87 o 2 1 1 2150.69 2180.12 32.10 o 3 1 1 3572.25 3570.18 43.06 o 4 1 1 20182.81 19929.38 207.99 o 5 1 1 27.44 28.07 8.19 o 6 1 1 737.58 748.04 21.11 o 7 1 1 2861.96 2700.10 47.28 o 8 1 1 51.65 56.14 12.55 o 9 1 1 244.88 318.16 31.09 o 10 1 1 6967.13 6287.59 148.32 o 11 1 1 7.25 13.69 14.75 o 12 1 1 488.40 565.08 44.72 o 13 1 1 336.88 319.99 33.44 o 14 1 1 728.56 782.76 95.62 o 15 1 1 173.17 167.19 37.86 o 16 1 1 1680.73 1604.81 88.73 o 17 1 1 21.28 22.58 39.20 o 18 1 1 110.45 191.63 50.15 o 19 1 1 140.46 236.28 54.78 o 20 1 1 321.95 319.06 63.14 o 21 1 1 4.26 73.54 54.24 o 22 1 1 626.48 530.38 115.15 o 23 1 1 102.62 80.95 68.49 o -23 2 1 305.86 257.01 64.39 o -22 2 1 377.92 503.12 86.03 o -21 2 1 887.29 926.25 209.65 o -20 2 1 1002.10 1094.67 100.82 o -19 2 1 1143.79 1168.91 100.24 o -18 2 1 4.85 18.26 45.04 o -17 2 1 776.44 785.81 61.03 o -16 2 1 146.24 175.57 34.86 o -15 2 1 3417.73 3624.81 94.76 o -14 2 1 2062.49 2289.88 72.54 o -13 2 1 3.07 24.83 22.13 o -12 2 1 223.04 263.32 48.10 o -11 2 1 1141.10 1193.57 60.94 o -10 2 1 4488.62 4469.19 91.11 o -9 2 1 5167.27 5308.42 138.93 o -8 2 1 1386.64 1412.74 67.32 o -7 2 1 1361.63 1581.64 45.77 o -6 2 1 579.63 707.33 39.21 o -5 2 1 3674.15 3597.83 54.78 o -4 2 1 3243.83 3119.84 66.30 o -3 2 1 20679.64 20810.13 303.35 o -2 2 1 332.80 426.00 23.59 o -1 2 1 2.10 11.35 8.98 o 0 2 1 611.01 602.63 26.60 o 1 2 1 2269.28 2118.75 48.51 o 2 2 1 6351.69 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4776.06 97.19 o 2 5 1 22.00 46.47 16.70 o 3 5 1 1373.35 1327.59 53.77 o 4 5 1 12174.25 11677.07 256.14 o 5 5 1 4960.80 5101.25 215.40 o 6 5 1 10292.80 10607.92 372.21 o 7 5 1 1875.52 1837.26 91.78 o 8 5 1 714.72 810.90 74.87 o 9 5 1 3234.62 3290.52 121.61 o 10 5 1 6927.15 6620.61 153.33 o 11 5 1 4062.17 4090.83 117.83 o 12 5 1 3700.71 3596.82 199.82 o 13 5 1 689.39 894.12 123.96 o 14 5 1 826.10 921.90 131.41 o 15 5 1 2569.56 2531.32 176.79 o 16 5 1 5825.86 6038.05 285.17 o 17 5 1 1852.01 2042.94 176.12 o 18 5 1 1086.99 1360.15 178.82 o 19 5 1 11.75 240.47 103.64 o -17 6 1 707.40 607.60 124.64 o -16 6 1 2132.59 2159.45 171.37 o -15 6 1 4478.45 4389.34 230.30 o -14 6 1 1647.56 2042.94 193.05 o -13 6 1 2480.16 2442.59 166.63 o -12 6 1 150.82 181.53 71.80 o -11 6 1 944.45 1298.51 140.21 o -10 6 1 2892.23 2767.04 165.28 o -9 6 1 5758.92 5525.96 236.40 o -8 6 1 4519.45 4328.56 197.11 o -7 6 1 1684.68 1619.45 84.26 o -6 6 1 856.79 958.09 83.32 o -5 6 1 4291.63 3866.41 186.28 o -4 6 1 4626.07 4335.70 112.18 o -3 6 1 7960.08 7492.80 163.07 o -2 6 1 658.73 729.70 50.04 o -1 6 1 822.29 896.37 65.62 o 0 6 1 254.71 275.90 31.24 o 1 6 1 2325.38 2198.31 68.46 o 2 6 1 17439.37 16724.11 254.06 o 3 6 1 4567.89 4315.00 100.31 o 4 6 1 625.45 646.50 68.63 o 5 6 1 50.74 66.42 21.65 o 6 6 1 2133.58 2246.15 149.70 o 7 6 1 5974.54 6057.69 263.50 o 8 6 1 5165.19 5343.07 250.63 o 9 6 1 3839.28 3812.22 209.31 o 10 6 1 445.57 551.38 104.99 o 11 6 1 117.62 203.89 83.32 o 12 6 1 3892.38 3534.50 208.63 o 13 6 1 4478.13 4372.40 238.43 o 14 6 1 3867.50 3878.60 226.92 o 15 6 1 785.62 1139.33 165.95 o 16 6 1 0.10 195.08 95.51 o -14 7 1 168.47 329.88 102.28 o -13 7 1 1821.73 1809.92 159.18 o -12 7 1 3129.19 3015.64 193.05 o -11 7 1 3037.69 3108.44 192.37 o -10 7 1 1066.09 1381.83 155.79 o -9 7 1 183.14 162.57 79.93 o -2 7 1 2620.36 2269.06 117.06 o -1 7 1 3609.35 3396.86 108.40 o 0 7 1 2064.25 1832.69 91.55 o 1 7 1 4933.98 4666.08 137.38 o 2 7 1 364.12 444.63 49.24 o 3 7 1 1341.64 1476.66 209.31 o 4 7 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