#------------------------------------------------------------------------------ #$Date: 2019-11-09 07:41:52 +0200 (Sat, 09 Nov 2019) $ #$Revision: 225414 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/85/2108515.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_2108515 _cell_angle_alpha 90.000 _cell_angle_beta 110.200 _cell_angle_gamma 90.000 _cell_length_a 8.5689 _cell_length_b 6.4113 _cell_length_c 8.8248 _exptl_crystal_F_000 232.00 _reflns_d_resolution_high 0.7400 _cod_data_source_file aw50281sup2.hkl _cod_data_source_block 1 _shelx_title ' v302_3_a.res in P2(1)/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 156.84 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' '-x, -y, -z' 'x, -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 2242.13 2372.84 7.93 o 3 0 0 2043.72 2149.38 10.32 o 4 0 0 1283.88 1263.40 7.03 o 5 0 0 255.06 281.54 2.66 o 6 0 0 665.90 645.71 7.92 o 7 0 0 215.36 210.18 3.43 o 8 0 0 285.38 276.46 5.95 o 9 0 0 46.02 52.42 3.78 o 10 0 0 73.53 68.54 4.49 o 1 1 0 24.80 27.28 0.33 o 2 1 0 178.37 167.24 1.10 o 3 1 0 2662.95 2716.32 14.24 o 4 1 0 96.24 114.56 1.01 o 5 1 0 1735.33 1732.44 15.09 o 6 1 0 150.22 162.46 2.24 o 7 1 0 274.75 266.40 3.84 o 8 1 0 141.18 139.40 2.96 o 9 1 0 114.14 113.16 3.36 o 10 1 0 36.27 36.84 2.48 o 0 2 0 24599.70 22695.56 239.29 o 1 2 0 127.55 125.09 0.92 o 2 2 0 1723.69 1836.49 12.74 o 3 2 0 1035.85 1143.25 8.00 o 4 2 0 955.86 957.74 5.76 o 5 2 0 199.42 212.89 2.02 o 6 2 0 557.93 541.92 7.07 o 7 2 0 161.49 163.94 2.52 o 8 2 0 237.71 235.45 4.00 o 9 2 0 39.64 43.50 2.04 o 10 2 0 60.22 55.23 3.64 o 1 3 0 159.13 126.96 1.13 o 2 3 0 16.41 14.96 0.40 o 3 3 0 1549.11 1590.01 10.32 o 4 3 0 11.73 15.17 0.60 o 5 3 0 943.58 948.82 9.64 o 6 3 0 90.11 90.55 1.45 o 7 3 0 176.10 180.31 2.86 o 8 3 0 92.47 96.68 2.47 o 9 3 0 74.24 74.79 2.79 o 10 3 0 24.57 24.66 2.44 o 0 4 0 5835.60 6024.52 22.90 o 1 4 0 19.11 17.89 0.57 o 2 4 0 882.30 883.44 5.17 o 3 4 0 305.98 324.28 3.65 o 4 4 0 500.91 489.13 4.54 o 5 4 0 103.79 105.37 1.87 o 6 4 0 304.95 310.50 3.75 o 7 4 0 79.38 87.17 2.15 o 8 4 0 137.03 136.36 3.68 o 9 4 0 23.93 26.98 1.97 o 1 5 0 137.48 126.91 1.63 o 2 5 0 0.22 0.32 0.42 o 3 5 0 615.83 608.82 6.50 o 4 5 0 0.98 1.59 0.47 o 5 5 0 340.06 341.71 4.80 o 6 5 0 31.88 32.26 1.46 o 7 5 0 76.30 76.26 2.41 o 8 5 0 40.34 42.12 2.55 o 0 6 0 1506.70 1463.70 18.40 o 1 6 0 0.22 -0.32 0.47 o 2 6 0 325.08 311.17 5.99 o 3 6 0 98.40 101.05 2.11 o 4 6 0 189.57 186.71 2.79 o 5 6 0 41.37 40.11 1.86 o 6 6 0 110.63 114.70 3.06 o 7 6 0 28.29 30.91 2.05 o 1 7 0 35.86 39.71 1.58 o 2 7 0 0.22 0.35 0.74 o 3 7 0 177.24 169.65 3.08 o 4 7 0 0.54 1.40 1.16 o 5 7 0 89.06 89.83 3.41 o 6 7 0 7.61 7.77 1.83 o 0 8 0 365.57 346.34 7.19 o 1 8 0 0.16 0.97 1.08 o 2 8 0 86.77 86.36 3.35 o 3 8 0 26.32 23.89 2.46 o 4 8 0 47.70 39.12 9.79 o -11 0 1 65.24 66.89 4.80 o -10 0 1 18.47 19.09 2.35 o -9 0 1 110.62 106.57 5.19 o -8 0 1 278.75 266.91 5.64 o -7 0 1 240.27 234.72 4.25 o -6 0 1 215.64 214.38 3.19 o -5 0 1 711.32 697.57 4.20 o -4 0 1 1629.06 1596.79 6.85 o -3 0 1 1254.94 1312.95 12.45 o -2 0 1 5618.35 5648.19 76.42 o 1 0 1 165.26 161.29 1.53 o 2 0 1 5537.70 5741.60 34.03 o 3 0 1 12.17 13.18 0.56 o 4 0 1 1948.24 2083.25 9.12 o 5 0 1 21.55 21.63 0.97 o 6 0 1 550.82 559.39 6.18 o 7 0 1 0.77 2.05 0.81 o 8 0 1 126.58 131.56 4.03 o 9 0 1 33.79 36.47 3.33 o 10 0 1 140.42 137.86 7.86 o -11 1 1 14.19 15.26 2.50 o -10 1 1 84.34 83.75 3.08 o -9 1 1 114.10 110.94 3.03 o -8 1 1 224.51 226.62 4.08 o -7 1 1 382.73 375.34 5.93 o -6 1 1 208.09 210.63 3.45 o -5 1 1 958.43 946.78 10.55 o -4 1 1 323.31 353.43 1.93 o -3 1 1 2498.39 2584.22 17.21 o -2 1 1 67.82 82.89 0.72 o -1 1 1 2613.69 2724.99 11.99 o 0 1 1 6.11 5.60 0.22 o 1 1 1 7568.24 7685.15 48.59 o 2 1 1 237.41 224.26 1.58 o 3 1 1 1137.84 1119.89 6.43 o 4 1 1 334.40 380.59 2.46 o 5 1 1 970.56 950.15 5.71 o 6 1 1 15.53 13.78 0.65 o 7 1 1 653.37 605.64 6.22 o 8 1 1 128.08 116.67 2.57 o 9 1 1 157.99 147.93 3.69 o 10 1 1 39.26 35.50 2.73 o -10 2 1 15.85 12.91 1.63 o -9 2 1 89.70 92.53 2.73 o -8 2 1 223.54 215.30 4.01 o -7 2 1 194.60 187.02 4.40 o -6 2 1 209.04 207.39 2.98 o -5 2 1 488.85 502.07 3.30 o -4 2 1 1117.41 1103.47 5.85 o -3 2 1 676.70 706.14 3.86 o -2 2 1 3419.27 3514.75 16.83 o -1 2 1 374.17 397.62 1.72 o 0 2 1 201.89 183.20 1.30 o 1 2 1 95.43 98.28 0.81 o 2 2 1 3584.23 3673.64 18.58 o 3 2 1 16.70 15.54 0.47 o 4 2 1 1474.30 1592.06 10.56 o 5 2 1 16.99 18.85 0.66 o 6 2 1 450.85 457.62 4.30 o 7 2 1 0.70 1.74 0.70 o 8 2 1 100.13 103.44 2.54 o 9 2 1 26.31 29.45 1.98 o 10 2 1 117.70 113.23 5.91 o -10 3 1 54.31 52.70 2.60 o -9 3 1 74.13 74.44 2.40 o -8 3 1 149.52 156.26 3.36 o -7 3 1 217.85 215.79 3.93 o -6 3 1 150.34 152.70 3.61 o -5 3 1 650.40 645.85 4.65 o -4 3 1 263.42 270.54 2.03 o -3 3 1 1292.00 1318.79 8.01 o -2 3 1 52.02 53.86 0.81 o -1 3 1 1742.06 1765.34 9.63 o 0 3 1 3.74 2.93 0.22 o 1 3 1 3157.00 3268.55 15.38 o 2 3 1 41.72 42.00 0.71 o 3 3 1 715.79 693.35 4.69 o 4 3 1 135.71 152.70 2.06 o 5 3 1 626.31 615.26 8.69 o 6 3 1 19.33 19.64 0.92 o 7 3 1 429.62 420.21 4.47 o 8 3 1 83.82 79.59 2.57 o 9 3 1 104.50 100.14 3.50 o -9 4 1 47.90 49.36 2.48 o -8 4 1 116.29 115.12 3.16 o -7 4 1 111.31 112.26 2.32 o -6 4 1 141.27 128.69 3.86 o -5 4 1 198.25 197.71 2.74 o -4 4 1 472.21 463.66 3.15 o -3 4 1 213.23 208.43 2.13 o -2 4 1 1169.17 1167.25 7.77 o -1 4 1 212.09 219.97 3.05 o 0 4 1 235.50 220.87 1.63 o 1 4 1 39.97 42.26 0.77 o 2 4 1 1423.82 1443.78 8.34 o 3 4 1 10.88 9.98 0.53 o 4 4 1 756.86 782.63 8.40 o 5 4 1 8.62 11.30 0.84 o 6 4 1 241.79 245.40 3.81 o 7 4 1 0.45 0.31 0.86 o 8 4 1 50.34 54.09 2.31 o 9 4 1 12.81 16.40 2.41 o -9 5 1 32.93 35.64 4.36 o -8 5 1 65.13 64.51 3.00 o -7 5 1 86.23 85.70 2.60 o -6 5 1 70.21 76.45 2.19 o -5 5 1 292.47 283.76 2.99 o -4 5 1 110.43 111.43 1.75 o -3 5 1 500.07 502.55 5.56 o -2 5 1 28.22 28.12 0.93 o -1 5 1 733.09 734.11 4.68 o 0 5 1 0.45 0.52 0.45 o 1 5 1 1049.40 1041.77 6.83 o 2 5 1 7.53 7.69 0.49 o 3 5 1 245.28 238.80 2.42 o 4 5 1 38.83 44.16 1.56 o 5 5 1 279.68 277.28 4.35 o 6 5 1 12.92 14.11 1.23 o 7 5 1 191.29 191.71 4.19 o 8 5 1 37.73 36.33 2.32 o -8 6 1 40.68 39.66 3.56 o -7 6 1 45.49 46.25 2.68 o -6 6 1 56.90 52.81 2.32 o -5 6 1 61.58 64.80 1.90 o -4 6 1 146.75 143.73 2.43 o -3 6 1 61.92 60.33 1.60 o -2 6 1 325.67 318.35 3.47 o -1 6 1 101.14 105.75 2.04 o 0 6 1 118.93 124.86 1.96 o 1 6 1 14.68 12.79 0.71 o 2 6 1 449.91 448.74 4.00 o 3 6 1 3.80 3.93 0.78 o 4 6 1 284.39 294.41 4.55 o 5 6 1 2.44 6.87 1.40 o 6 6 1 85.49 88.99 3.04 o 7 6 1 0.23 3.23 1.39 o -6 7 1 20.22 21.46 2.08 o -5 7 1 93.01 91.45 3.16 o -4 7 1 31.72 31.61 1.93 o -3 7 1 141.33 142.10 2.90 o -2 7 1 7.24 8.29 0.97 o -1 7 1 221.32 215.01 3.29 o 0 7 1 1.53 0.51 0.75 o 1 7 1 290.09 281.25 3.98 o 2 7 1 1.59 2.07 1.19 o 3 7 1 56.91 59.48 2.40 o 4 7 1 10.22 9.28 1.34 o 5 7 1 84.85 89.89 3.20 o 6 7 1 5.75 7.97 1.95 o -4 8 1 31.94 29.49 2.86 o -3 8 1 13.51 12.61 1.91 o -2 8 1 72.51 69.14 2.58 o -1 8 1 34.83 31.59 1.88 o 0 8 1 27.86 32.44 2.20 o 1 8 1 3.99 4.59 1.38 o 2 8 1 107.37 106.16 3.76 o 3 8 1 1.19 1.89 2.32 o -11 0 2 48.23 46.73 3.68 o -10 0 2 46.53 45.42 3.33 o -9 0 2 118.28 115.18 4.64 o -8 0 2 11.43 8.99 1.29 o -7 0 2 549.44 536.71 7.18 o -6 0 2 237.19 237.69 3.28 o -5 0 2 448.93 470.82 3.52 o -4 0 2 1079.07 1126.64 7.94 o -3 0 2 649.60 684.79 5.59 o -2 0 2 1233.22 1281.97 5.20 o -1 0 2 2505.06 2361.29 32.06 o 0 0 2 3042.56 3014.34 42.91 o 1 0 2 295.15 298.28 5.95 o 2 0 2 2029.48 2045.57 20.83 o 3 0 2 207.36 203.06 2.33 o 4 0 2 1352.32 1325.00 7.65 o 5 0 2 14.75 16.74 1.00 o 6 0 2 647.67 656.03 6.50 o 7 0 2 53.51 50.30 2.53 o 8 0 2 185.70 178.77 4.89 o 9 0 2 3.48 2.43 1.65 o 10 0 2 25.23 24.72 5.31 o -11 1 2 10.88 11.06 1.91 o -10 1 2 189.81 201.95 4.90 o -9 1 2 14.43 16.76 1.44 o -8 1 2 189.81 190.48 3.51 o -7 1 2 709.12 698.76 7.41 o -6 1 2 753.76 764.28 7.95 o -5 1 2 637.68 626.56 4.92 o -4 1 2 345.55 336.27 2.25 o -3 1 2 1245.28 1291.37 7.87 o -2 1 2 2009.52 2115.13 11.02 o -1 1 2 4419.35 4425.72 20.73 o 0 1 2 4.45 7.09 0.40 o 1 1 2 2188.80 2279.25 16.63 o 2 1 2 38.86 38.26 0.67 o 3 1 2 1378.24 1435.83 9.26 o 4 1 2 150.65 149.03 1.56 o 5 1 2 927.66 923.62 5.63 o 6 1 2 0.03 0.78 0.53 o 7 1 2 408.96 406.61 4.90 o 8 1 2 5.79 3.49 0.94 o 9 1 2 148.85 152.14 3.99 o -11 2 2 39.24 37.17 3.75 o -10 2 2 38.19 40.02 2.35 o -9 2 2 97.87 94.87 2.93 o -8 2 2 11.96 10.94 1.23 o -7 2 2 416.99 388.20 9.76 o -6 2 2 169.65 167.11 2.26 o -5 2 2 340.73 351.32 2.87 o -4 2 2 831.59 849.56 6.03 o -3 2 2 511.61 529.83 4.05 o -2 2 2 845.70 835.94 4.74 o -1 2 2 1325.24 1285.67 5.86 o 0 2 2 2077.26 2064.08 11.81 o 1 2 2 234.54 232.15 1.56 o 2 2 2 1424.24 1431.70 9.83 o 3 2 2 118.09 110.42 1.34 o 4 2 2 1008.04 984.09 9.19 o 5 2 2 7.79 8.55 0.55 o 6 2 2 500.25 516.33 4.61 o 7 2 2 41.55 41.48 1.44 o 8 2 2 154.36 150.00 3.92 o 9 2 2 2.69 2.88 1.37 o -10 3 2 129.13 136.04 4.15 o -9 3 2 10.30 11.43 1.28 o -8 3 2 129.32 135.49 3.30 o -7 3 2 444.80 441.56 4.82 o -6 3 2 472.89 463.01 4.48 o -5 3 2 413.06 401.80 3.42 o -4 3 2 289.39 286.07 3.21 o -3 3 2 730.80 724.55 4.12 o -2 3 2 745.61 740.46 3.76 o -1 3 2 2081.05 2107.36 8.71 o 0 3 2 53.55 54.25 0.79 o 1 3 2 1127.92 1156.56 8.68 o 2 3 2 31.69 33.84 0.70 o 3 3 2 994.77 1006.34 7.66 o 4 3 2 83.74 80.68 1.44 o 5 3 2 586.95 608.50 4.63 o 6 3 2 0.04 0.34 0.74 o 7 3 2 282.70 284.31 4.24 o 8 3 2 3.17 2.06 1.23 o 9 3 2 99.68 101.38 4.35 o -10 4 2 21.21 22.74 2.87 o -9 4 2 55.26 53.66 2.38 o -8 4 2 8.44 8.97 1.26 o -7 4 2 194.88 195.31 3.28 o -6 4 2 64.72 62.58 1.43 o -5 4 2 185.02 179.49 2.77 o -4 4 2 393.42 375.40 3.08 o -3 4 2 297.19 302.12 2.52 o -2 4 2 440.02 430.40 2.98 o -1 4 2 416.75 415.40 3.21 o 0 4 2 911.06 908.58 5.33 o 1 4 2 118.26 114.52 1.68 o 2 4 2 701.26 667.13 8.60 o 3 4 2 32.45 31.33 0.95 o 4 4 2 466.95 444.46 6.37 o 5 4 2 2.70 1.54 0.95 o 6 4 2 247.06 257.26 4.40 o 7 4 2 21.94 24.60 1.67 o 8 4 2 86.75 87.53 3.27 o -9 5 2 5.19 6.94 2.55 o -8 5 2 57.76 62.76 3.06 o -7 5 2 206.12 203.54 3.74 o -6 5 2 205.17 204.91 3.08 o -5 5 2 177.26 171.22 2.50 o -4 5 2 120.44 123.47 1.85 o -3 5 2 333.74 324.09 3.19 o -2 5 2 191.07 190.04 2.47 o -1 5 2 613.32 591.18 6.88 o 0 5 2 43.17 44.72 1.02 o 1 5 2 427.34 431.65 4.21 o 2 5 2 23.02 25.61 0.84 o 3 5 2 439.67 442.87 6.67 o 4 5 2 29.77 31.45 1.72 o 5 5 2 252.74 263.07 4.45 o 6 5 2 0.46 1.16 0.98 o 7 5 2 132.20 138.90 3.76 o 8 5 2 1.21 1.83 5.09 o -8 6 2 3.01 3.26 1.71 o -7 6 2 62.64 61.54 2.87 o -6 6 2 13.99 15.16 1.28 o -5 6 2 71.58 72.37 2.09 o -4 6 2 129.10 118.99 2.23 o -3 6 2 125.56 125.54 2.37 o -2 6 2 170.07 165.80 2.65 o -1 6 2 120.50 125.18 2.42 o 0 6 2 301.64 296.23 3.26 o 1 6 2 41.47 41.02 1.54 o 2 6 2 257.17 265.91 3.76 o 3 6 2 7.03 5.88 1.06 o 4 6 2 152.74 151.87 4.07 o 5 6 2 1.19 1.09 1.53 o 6 6 2 83.26 89.59 3.54 o -6 7 2 63.55 67.93 2.88 o -5 7 2 54.84 50.64 2.46 o -4 7 2 32.19 36.93 1.87 o -3 7 2 104.07 102.95 2.68 o -2 7 2 40.18 41.33 1.69 o -1 7 2 148.62 144.97 3.00 o 0 7 2 15.91 20.33 1.59 o 1 7 2 120.65 120.69 3.55 o 2 7 2 8.38 6.49 1.31 o 3 7 2 132.39 138.92 4.06 o 4 7 2 7.95 7.91 1.37 o 5 7 2 77.12 74.00 3.63 o -4 8 2 31.36 28.45 2.71 o -3 8 2 36.48 38.73 2.40 o -2 8 2 41.12 38.62 2.18 o -1 8 2 26.09 27.84 1.94 o 0 8 2 71.71 69.74 3.11 o 1 8 2 10.56 8.85 1.58 o 2 8 2 62.49 62.35 3.82 o 3 8 2 1.30 2.39 3.90 o -11 0 3 94.40 93.99 5.52 o -10 0 3 21.07 23.40 2.51 o -9 0 3 266.04 268.63 6.95 o -8 0 3 173.03 167.52 3.92 o -7 0 3 24.07 24.28 1.28 o -6 0 3 513.93 528.46 5.64 o -5 0 3 708.12 693.15 5.39 o -4 0 3 11.31 21.62 0.75 o -3 0 3 326.14 305.23 2.37 o -2 0 3 506.71 505.90 4.04 o -1 0 3 1873.65 1905.14 18.88 o 0 0 3 1547.64 1646.21 17.51 o 1 0 3 806.80 812.93 17.64 o 2 0 3 3001.96 3003.47 28.82 o 3 0 3 205.56 187.59 3.19 o 4 0 3 647.33 683.76 7.02 o 5 0 3 2.76 2.73 0.99 o 6 0 3 474.91 465.65 6.64 o 7 0 3 0.89 3.53 1.89 o 8 0 3 162.62 159.55 5.51 o 9 0 3 1.62 5.80 2.31 o -11 1 3 0.74 0.48 1.30 o -10 1 3 82.26 83.52 3.24 o -9 1 3 6.97 6.18 1.12 o -8 1 3 558.32 547.35 10.50 o -7 1 3 18.04 14.82 1.07 o -6 1 3 1186.86 1191.57 10.57 o -5 1 3 421.98 416.71 4.43 o -4 1 3 2406.63 2509.02 12.79 o -3 1 3 3941.05 4101.91 17.52 o -2 1 3 194.98 203.80 1.78 o -1 1 3 1453.45 1502.12 8.15 o 0 1 3 1738.66 1784.74 20.31 o 1 1 3 509.01 514.77 6.18 o 2 1 3 148.99 142.93 1.57 o 3 1 3 1196.86 1192.65 14.61 o 4 1 3 144.22 142.79 2.72 o 5 1 3 490.87 493.79 5.48 o 6 1 3 76.74 71.38 2.16 o 7 1 3 306.65 308.76 5.85 o 8 1 3 0.01 1.91 1.08 o 9 1 3 123.39 129.97 3.76 o -11 2 3 78.79 80.42 6.74 o -10 2 3 17.46 18.97 1.83 o -9 2 3 209.46 211.78 4.26 o -8 2 3 138.66 137.65 3.23 o -7 2 3 26.78 30.04 1.31 o -6 2 3 412.15 407.78 3.59 o -5 2 3 510.00 506.54 3.54 o -4 2 3 6.47 5.66 0.33 o -3 2 3 313.83 297.28 2.19 o -2 2 3 379.10 357.07 2.61 o -1 2 3 1007.09 994.21 5.44 o 0 2 3 1190.99 1190.61 9.58 o 1 2 3 538.25 528.10 4.04 o 2 2 3 1904.77 1965.31 19.42 o 3 2 3 157.63 150.03 2.50 o 4 2 3 507.73 519.55 4.95 o 5 2 3 3.89 2.85 0.73 o 6 2 3 376.68 363.93 5.27 o 7 2 3 0.88 1.68 1.01 o 8 2 3 133.36 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