#------------------------------------------------------------------------------ #$Date: 2017-07-25 11:46:57 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199050 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/80/2108089.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_2108089 _cell_angle_alpha 90.000 _cell_angle_beta 108.149 _cell_angle_gamma 90.000 _cell_length_a 10.5713 _cell_length_b 21.0911 _cell_length_c 7.1214 _exptl_crystal_F_000 860.00 _reflns_d_resolution_high 0.7683 _cod_data_source_file ao50261sup4.hkl _cod_data_source_block 1 _shelx_title ' 1_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 264.94 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_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 1 0 0 3919.06 4110.84 90.28 o 2 0 0 4747.68 3360.42 105.44 o 3 0 0 6770.40 6658.75 143.63 o 4 0 0 30440.14 31470.27 685.18 o 5 0 0 640.48 563.46 15.86 o 6 0 0 198.62 232.15 9.41 o 7 0 0 8874.24 8544.43 187.12 o 8 0 0 1572.43 1612.55 41.06 o 9 0 0 991.45 914.93 28.80 o 10 0 0 353.83 348.18 16.22 o 11 0 0 1771.41 1863.98 70.27 o 12 0 0 17.52 25.92 12.40 o 13 0 0 111.54 144.96 20.81 o 1 1 0 1218.94 1336.72 20.52 o 2 1 0 928.33 942.61 15.13 o 3 1 0 5295.86 5396.24 116.89 o 4 1 0 12793.40 13299.55 234.25 o 5 1 0 1144.03 917.63 135.16 o 6 1 0 1184.70 1094.54 19.83 o 7 1 0 523.57 528.46 11.89 o 8 1 0 2051.62 2018.75 35.17 o 9 1 0 77.36 102.79 6.51 o 10 1 0 216.32 179.81 10.05 o 11 1 0 18.98 29.26 10.82 o 12 1 0 216.57 225.03 15.90 o 13 1 0 3.87 3.96 8.12 o 0 2 0 326.92 335.33 15.48 o 1 2 0 4566.04 4783.51 65.81 o 2 2 0 36.53 27.37 2.87 o 3 2 0 1248.71 1370.86 23.62 o 4 2 0 569.12 493.35 10.38 o 5 2 0 4207.61 4454.55 98.33 o 6 2 0 17.92 11.46 3.68 o 7 2 0 29.24 22.46 6.03 o 8 2 0 40.86 42.40 6.77 o 9 2 0 340.41 356.39 10.69 o 10 2 0 2.24 -1.89 4.83 o 11 2 0 125.39 126.99 15.27 o 12 2 0 62.66 60.97 12.65 o 13 2 0 94.09 121.60 13.56 o 1 3 0 27801.43 27446.50 1276.32 o 2 3 0 282.86 325.01 6.52 o 3 3 0 18873.95 19497.19 349.37 o 4 3 0 9562.70 9983.25 152.56 o 5 3 0 7817.76 8428.28 129.54 o 6 3 0 3998.84 4117.54 87.07 o 7 3 0 1514.63 1519.35 46.38 o 8 3 0 3658.90 3494.57 69.25 o 9 3 0 355.19 308.26 37.84 o 10 3 0 1683.88 1665.60 36.71 o 11 3 0 88.40 73.17 25.40 o 12 3 0 557.25 600.23 24.08 o 0 4 0 15504.71 8626.44 266.79 o 1 4 0 1764.11 2003.52 42.66 o 2 4 0 13680.54 13760.37 489.03 o 3 4 0 9458.51 9323.85 183.97 o 4 4 0 12901.19 13444.98 206.70 o 5 4 0 3029.59 3123.61 44.61 o 6 4 0 1126.69 1061.37 19.62 o 7 4 0 4526.28 4438.41 71.01 o 8 4 0 848.67 836.04 21.55 o 9 4 0 1272.84 1197.10 72.91 o 10 4 0 83.57 96.04 9.80 o 11 4 0 696.90 677.90 20.62 o 12 4 0 0.29 3.75 7.38 o 1 5 0 334.51 339.34 10.95 o 2 5 0 753.37 799.25 16.31 o 3 5 0 1312.03 1503.76 24.90 o 4 5 0 760.26 796.87 16.98 o 5 5 0 563.85 607.55 13.18 o 6 5 0 39.61 41.49 3.68 o 7 5 0 16.86 48.51 15.73 o 8 5 0 1324.80 1314.38 39.50 o 9 5 0 716.33 705.84 19.42 o 10 5 0 196.09 173.44 12.92 o 11 5 0 8.55 5.14 3.71 o 12 5 0 0.19 -0.65 9.74 o 0 6 0 8328.24 7704.58 1147.15 o 1 6 0 9539.05 9839.32 176.93 o 2 6 0 11053.92 11178.83 199.60 o 3 6 0 721.76 780.10 16.49 o 4 6 0 7028.28 7729.71 118.94 o 5 6 0 7394.33 7526.06 116.39 o 6 6 0 2468.33 2440.59 40.50 o 7 6 0 537.81 550.25 12.89 o 8 6 0 3.31 5.28 3.43 o 9 6 0 1888.32 1922.58 40.75 o 10 6 0 14.30 11.35 5.32 o 11 6 0 50.18 58.48 7.85 o 12 6 0 327.27 325.75 18.03 o 1 7 0 20669.72 21309.14 329.93 o 2 7 0 8281.59 8594.87 271.46 o 3 7 0 10969.13 11127.24 197.22 o 4 7 0 1348.63 1345.95 27.12 o 5 7 0 6273.08 6354.79 99.02 o 6 7 0 5882.09 5934.80 93.23 o 7 7 0 2202.37 2148.38 43.55 o 8 7 0 4014.80 4033.14 73.37 o 9 7 0 6.82 10.85 5.60 o 10 7 0 1713.60 1774.13 42.73 o 11 7 0 16.50 19.46 7.24 o 12 7 0 187.80 177.18 20.60 o 0 8 0 35.52 41.13 3.67 o 1 8 0 477.19 514.81 10.12 o 2 8 0 12033.06 12463.15 222.79 o 3 8 0 1238.73 1439.80 28.51 o 4 8 0 3.52 10.09 3.01 o 5 8 0 320.25 365.04 10.42 o 6 8 0 2641.65 2748.70 52.91 o 7 8 0 5.87 2.95 2.92 o 8 8 0 2.54 -3.94 3.94 o 9 8 0 569.57 538.18 21.59 o 10 8 0 143.87 164.44 10.63 o 11 8 0 70.83 68.10 8.32 o 12 8 0 15.55 24.45 12.19 o 1 9 0 447.80 363.31 9.69 o 2 9 0 138.28 151.29 37.87 o 3 9 0 2990.35 3039.26 56.70 o 4 9 0 1664.72 1662.32 33.23 o 5 9 0 1473.17 1415.59 31.38 o 6 9 0 1930.62 1965.43 66.95 o 7 9 0 203.29 204.60 12.33 o 8 9 0 1093.33 1220.96 146.64 o 9 9 0 65.39 76.92 7.55 o 10 9 0 181.11 192.07 11.48 o 11 9 0 95.12 102.59 23.26 o 12 9 0 79.29 79.24 15.69 o 0 10 0 6541.69 6775.54 147.90 o 1 10 0 732.26 837.85 16.43 o 2 10 0 33364.64 34442.34 614.14 o 3 10 0 4494.66 4941.06 90.07 o 4 10 0 2970.14 3075.84 58.14 o 5 10 0 1715.45 1872.91 37.63 o 6 10 0 2359.05 2315.82 50.87 o 7 10 0 1481.00 1574.20 51.43 o 8 10 0 78.28 66.69 8.54 o 9 10 0 1460.44 1403.36 117.53 o 10 10 0 2.64 7.06 6.68 o 11 10 0 556.85 604.89 25.15 o 12 10 0 32.41 37.58 9.79 o 1 11 0 4492.33 4366.92 114.21 o 2 11 0 17.41 15.55 2.54 o 3 11 0 2791.76 2635.79 50.32 o 4 11 0 196.07 226.58 9.07 o 5 11 0 2371.04 2410.80 47.29 o 6 11 0 3795.98 3868.54 166.56 o 7 11 0 106.71 101.10 9.00 o 8 11 0 568.39 538.84 30.65 o 9 11 0 318.77 319.50 17.20 o 10 11 0 576.32 579.06 23.41 o 11 11 0 47.04 35.35 9.24 o 0 12 0 1365.62 1273.13 31.86 o 1 12 0 451.50 403.07 22.67 o 2 12 0 26.30 24.68 4.58 o 3 12 0 1211.03 1154.35 35.07 o 4 12 0 98.84 108.60 6.21 o 5 12 0 46.31 53.32 5.24 o 6 12 0 731.15 788.08 30.41 o 7 12 0 860.10 862.45 27.56 o 8 12 0 213.43 211.23 14.34 o 9 12 0 66.13 63.83 13.21 o 10 12 0 312.44 325.47 28.30 o 11 12 0 104.71 144.71 14.17 o 1 13 0 5536.21 5477.21 99.74 o 2 13 0 836.43 854.52 16.71 o 3 13 0 2079.87 2087.33 35.60 o 4 13 0 393.57 425.79 12.47 o 5 13 0 2293.15 2252.82 45.21 o 6 13 0 1680.60 1796.62 48.51 o 7 13 0 402.30 389.23 17.39 o 8 13 0 1501.63 1533.91 62.95 o 9 13 0 2.63 0.55 6.86 o 10 13 0 507.79 554.15 24.03 o 11 13 0 42.91 40.97 9.60 o 0 14 0 3482.19 3451.32 83.20 o 1 14 0 154.31 163.26 14.57 o 2 14 0 3082.42 3028.29 50.63 o 3 14 0 1835.28 1923.54 33.40 o 4 14 0 2962.55 2892.97 56.28 o 5 14 0 486.11 501.80 14.58 o 6 14 0 768.73 752.83 21.26 o 7 14 0 2393.25 2436.29 103.13 o 8 14 0 629.20 577.72 23.13 o 9 14 0 342.99 335.76 18.16 o 10 14 0 2.02 -3.49 7.32 o 11 14 0 444.09 401.38 21.28 o 1 15 0 132.36 104.80 7.77 o 2 15 0 490.02 486.00 11.58 o 3 15 0 714.36 646.91 14.57 o 4 15 0 0.04 0.57 3.15 o 5 15 0 172.50 163.11 8.73 o 6 15 0 386.97 402.46 13.53 o 7 15 0 942.43 896.64 47.19 o 8 15 0 18.62 29.71 8.49 o 9 15 0 159.97 178.01 15.24 o 10 15 0 16.79 18.40 8.76 o 0 16 0 903.32 950.51 26.92 o 1 16 0 292.51 279.59 10.14 o 2 16 0 5656.26 5442.61 101.37 o 3 16 0 2207.79 2340.26 40.21 o 4 16 0 164.92 160.84 8.17 o 5 16 0 434.60 483.69 15.05 o 6 16 0 16.86 13.16 5.32 o 7 16 0 729.61 909.62 30.66 o 8 16 0 2.51 11.57 9.04 o 9 16 0 130.49 146.22 13.80 o 10 16 0 38.45 34.73 9.73 o 1 17 0 1943.93 1711.48 149.56 o 2 17 0 710.51 700.78 26.91 o 3 17 0 1048.03 1021.69 26.47 o 4 17 0 811.10 862.19 29.55 o 5 17 0 851.67 772.40 20.69 o 6 17 0 1285.63 1394.62 40.83 o 7 17 0 526.25 474.02 21.48 o 8 17 0 515.44 528.66 31.18 o 9 17 0 22.46 7.63 7.90 o 10 17 0 275.86 283.58 19.62 o 0 18 0 1864.21 1804.45 46.03 o 1 18 0 52.85 49.46 4.78 o 2 18 0 777.31 650.65 20.26 o 3 18 0 80.14 76.59 7.27 o 4 18 0 1247.79 1175.42 27.77 o 5 18 0 81.44 72.44 7.12 o 6 18 0 150.09 128.53 12.36 o 7 18 0 24.04 24.47 8.17 o 8 18 0 148.49 163.49 15.08 o 9 18 0 31.50 18.45 8.88 o 1 19 0 324.33 367.85 11.01 o 2 19 0 4.36 9.84 4.63 o 3 19 0 243.66 238.62 14.10 o 4 19 0 232.08 262.27 11.73 o 5 19 0 12.46 7.89 5.28 o 6 19 0 504.39 596.27 26.90 o 7 19 0 20.00 37.99 17.94 o 8 19 0 122.45 141.94 14.45 o 9 19 0 62.85 77.17 20.98 o 0 20 0 2270.72 2315.52 57.85 o 1 20 0 545.36 570.93 14.67 o 2 20 0 694.35 667.97 24.77 o 3 20 0 21.32 27.74 5.81 o 4 20 0 181.39 191.67 10.58 o 5 20 0 627.56 725.68 26.78 o 6 20 0 234.46 217.91 15.80 o 7 20 0 118.34 145.69 16.53 o 8 20 0 8.70 3.40 8.13 o 1 21 0 468.45 400.30 14.41 o 2 21 0 8.17 2.19 3.61 o 3 21 0 932.62 813.08 28.14 o 4 21 0 191.44 172.43 10.79 o 5 21 0 158.76 137.28 18.36 o 6 21 0 26.51 14.01 7.92 o 7 21 0 351.47 319.61 19.37 o 8 21 0 195.73 168.47 15.76 o 0 22 0 120.16 113.57 15.83 o 1 22 0 1.05 -2.49 4.80 o 2 22 0 0.24 -0.68 2.84 o 3 22 0 67.29 90.48 8.33 o 4 22 0 23.31 19.58 5.97 o 5 22 0 37.39 43.78 12.37 o 6 22 0 2.58 2.48 7.20 o 7 22 0 99.50 126.37 13.62 o 1 23 0 203.61 227.21 23.86 o 2 23 0 5.75 8.33 5.41 o 3 23 0 365.47 369.01 14.99 o 4 23 0 320.50 374.27 15.25 o 5 23 0 9.20 -3.69 7.12 o 6 23 0 154.60 183.25 15.85 o 7 23 0 18.43 7.39 8.40 o 0 24 0 400.30 340.57 26.27 o 1 24 0 251.73 251.46 16.72 o 2 24 0 133.30 119.13 13.07 o 3 24 0 3.23 2.58 5.65 o 4 24 0 278.65 242.97 16.51 o 5 24 0 40.30 61.69 13.45 o 6 24 0 135.36 107.16 13.08 o 1 25 0 86.85 68.17 10.96 o 2 25 0 9.87 2.80 7.98 o 3 25 0 27.42 24.24 8.96 o 4 25 0 3.04 9.28 7.85 o 5 25 0 99.78 73.92 11.74 o 0 26 0 393.21 455.89 32.51 o 1 26 0 249.72 260.29 17.86 o 2 26 0 6.39 2.25 8.15 o 3 26 0 1.31 2.15 9.35 o 4 26 0 186.60 177.61 24.73 o 1 27 0 35.55 45.89 10.33 o 2 27 0 4.60 10.53 8.38 o -13 1 1 208.03 234.40 22.49 o -12 1 1 111.33 114.90 11.12 o -11 1 1 678.76 672.20 23.00 o -10 1 1 304.26 323.27 14.04 o -9 1 1 8.09 9.45 3.93 o -8 1 1 3671.63 3838.72 61.88 o -7 1 1 125.13 115.20 6.39 o -6 1 1 10709.52 11149.03 170.23 o -5 1 1 815.19 818.49 14.62 o -4 1 1 14786.85 14648.83 278.16 o -3 1 1 9453.50 9772.91 135.92 o -2 1 1 3938.91 4165.15 56.90 o -1 1 1 7859.47 8760.86 155.44 o 0 1 1 9639.75 10148.87 315.98 o 1 1 1 11289.88 11239.49 174.62 o 2 1 1 1.10 0.44 1.52 o 3 1 1 4331.47 4436.47 61.80 o 4 1 1 68.66 53.14 4.30 o 5 1 1 19943.75 20138.59 307.51 o 6 1 1 790.92 725.10 15.21 o 7 1 1 2100.86 2101.12 36.61 o 8 1 1 1055.74 768.13 158.47 o 9 1 1 863.13 906.29 23.33 o 10 1 1 740.58 650.71 74.22 o 11 1 1 57.11 67.64 10.20 o 12 1 1 255.27 267.08 23.33 o -13 2 1 335.92 322.56 25.22 o -12 2 1 559.80 552.62 21.50 o -11 2 1 477.06 497.68 23.02 o -10 2 1 137.21 132.30 9.98 o -9 2 1 3654.15 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3 1 381.68 404.73 8.25 o 0 3 1 3531.15 3766.23 67.10 o 1 3 1 5741.02 6030.12 131.05 o 2 3 1 7102.82 7226.18 110.82 o 3 3 1 6467.07 6799.48 121.43 o 4 3 1 1824.89 2065.19 34.09 o 5 3 1 938.91 980.09 37.72 o 6 3 1 8.92 28.49 23.68 o 7 3 1 1134.64 1143.52 25.69 o 8 3 1 462.90 396.15 11.46 o 9 3 1 65.04 66.51 6.50 o 10 3 1 176.91 175.50 13.33 o 11 3 1 81.79 89.55 9.69 o 12 3 1 58.23 59.10 11.14 o -13 4 1 1.21 7.57 9.95 o -12 4 1 73.94 82.02 10.28 o -11 4 1 182.17 220.09 13.30 o -10 4 1 246.84 248.81 18.26 o -9 4 1 75.12 73.30 6.48 o -8 4 1 18.86 22.44 5.67 o -7 4 1 5609.03 5742.21 111.37 o -6 4 1 1392.79 1456.33 24.85 o -5 4 1 77.47 90.49 8.44 o -4 4 1 1023.06 1015.98 82.15 o -3 4 1 39253.40 39646.29 539.30 o -2 4 1 932.82 1022.68 20.30 o -1 4 1 489.54 618.37 10.13 o 0 4 1 22999.72 22387.16 397.61 o 1 4 1 29172.38 28141.71 520.54 o 2 4 1 2484.32 2401.01 44.26 o 3 4 1 6386.98 6763.00 104.24 o 4 4 1 12559.73 13075.26 199.43 o 5 4 1 0.37 -0.99 2.23 o 6 4 1 208.41 183.27 10.24 o 7 4 1 2519.42 2401.38 71.87 o 8 4 1 842.20 818.78 18.24 o 9 4 1 212.12 198.07 9.17 o 10 4 1 79.14 62.13 8.20 o 11 4 1 620.65 633.14 24.36 o 12 4 1 126.11 144.44 14.17 o -13 5 1 44.30 40.78 12.89 o -12 5 1 475.12 521.25 21.25 o -11 5 1 540.64 581.54 21.25 o -10 5 1 2197.72 2152.20 98.27 o -9 5 1 524.31 528.56 27.90 o -8 5 1 6057.17 6294.79 114.56 o -7 5 1 521.39 510.87 12.44 o -6 5 1 5815.47 5458.36 200.88 o -5 5 1 256.95 275.04 6.78 o -4 5 1 17782.59 17927.62 275.24 o -3 5 1 5809.32 6104.39 93.28 o -2 5 1 4669.45 4862.88 74.41 o -1 5 1 18911.28 19506.17 267.30 o 0 5 1 1139.54 1189.76 22.72 o 1 5 1 41305.71 40063.28 1248.35 o 2 5 1 3220.33 3506.50 127.35 o 3 5 1 22064.09 22590.04 413.35 o 4 5 1 69.83 78.00 4.08 o 5 5 1 8915.19 8900.34 137.51 o 6 5 1 560.58 553.37 12.54 o 7 5 1 2049.11 2105.56 37.14 o 8 5 1 410.23 418.12 12.23 o 9 5 1 1147.47 1187.76 24.73 o 10 5 1 494.10 476.18 17.09 o 11 5 1 15.51 15.06 6.72 o 12 5 1 344.89 345.01 19.91 o -13 6 1 39.65 63.69 14.71 o -12 6 1 2.44 5.32 9.60 o -11 6 1 361.30 330.79 16.27 o -10 6 1 0.17 -4.33 4.33 o -9 6 1 279.14 226.44 16.32 o -8 6 1 21.67 14.96 5.46 o -7 6 1 1233.98 1230.04 41.78 o -6 6 1 55.94 46.03 3.26 o -5 6 1 8295.69 8554.42 131.11 o -4 6 1 6651.46 7355.40 112.64 o -3 6 1 2189.12 2396.70 44.22 o -2 6 1 1586.84 1614.68 22.88 o -1 6 1 13066.34 13196.91 212.26 o 0 6 1 9087.53 9414.21 185.88 o 1 6 1 278.39 288.97 9.77 o 2 6 1 7549.41 7904.79 153.43 o 3 6 1 767.90 788.27 17.19 o 4 6 1 3771.04 3901.06 71.99 o 5 6 1 4.12 6.06 2.55 o 6 6 1 2370.74 2338.19 39.80 o 7 6 1 1913.72 1901.84 34.23 o 8 6 1 504.07 546.42 14.39 o 9 6 1 319.41 296.57 11.10 o 10 6 1 300.79 300.36 14.00 o 11 6 1 124.58 117.13 10.53 o 12 6 1 130.82 174.71 19.23 o -12 7 1 0.06 4.06 9.53 o -11 7 1 154.07 192.37 14.50 o -10 7 1 26.10 39.21 7.38 o -9 7 1 132.49 150.10 9.14 o -8 7 1 10.32 16.78 4.28 o -7 7 1 1195.30 1155.16 38.66 o -6 7 1 415.47 427.37 9.42 o -5 7 1 876.34 994.48 17.76 o -4 7 1 17.38 34.48 2.94 o -3 7 1 0.31 4.63 1.78 o -2 7 1 1.90 7.63 3.25 o -1 7 1 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