#------------------------------------------------------------------------------ #$Date: 2017-07-25 11:54:36 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199062 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/81/2108119.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_2108119 _cell_angle_alpha 90.000 _cell_angle_beta 108.249 _cell_angle_gamma 90.000 _cell_length_a 15.4097 _cell_length_b 8.0868 _cell_length_c 15.4133 _exptl_crystal_F_000 880.00 _reflns_d_resolution_high 0.8255 _cod_data_source_file eb5057Comp_2sup4.hkl _cod_data_source_block Comp_2 _shelx_title ' EXP_1523 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 229.53 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 4 0 0 18479.80 20183.08 149.59 o 6 0 0 1521.15 1687.61 49.93 o 8 0 0 865.97 839.64 39.93 o 10 0 0 5611.74 5932.85 118.89 o 12 0 0 214.14 281.90 28.00 o 1 1 0 124.25 143.90 7.07 o 2 1 0 154.52 250.11 12.05 o 3 1 0 906.31 1026.98 26.48 o 4 1 0 14854.04 15781.83 79.09 o 5 1 0 7619.73 8353.45 65.01 o 6 1 0 40.98 22.32 4.85 o 7 1 0 991.42 958.31 32.78 o 8 1 0 1936.11 2023.86 45.67 o 9 1 0 2423.24 2520.23 49.67 o 10 1 0 794.21 850.80 54.66 o 11 1 0 1509.95 1705.80 45.11 o 12 1 0 799.36 866.32 56.18 o 13 1 0 523.50 634.71 50.34 o 0 2 0 52686.02 59007.53 206.81 o 1 2 0 9570.94 9528.86 65.59 o 2 2 0 3950.17 4293.92 35.50 o 3 2 0 986.93 1210.90 33.74 o 4 2 0 1529.94 1511.93 29.38 o 5 2 0 10144.99 11356.31 54.83 o 6 2 0 80.78 61.50 4.88 o 7 2 0 4543.43 4773.67 42.92 o 8 2 0 1262.73 1213.59 28.60 o 9 2 0 36.61 38.78 11.43 o 10 2 0 1303.65 1448.40 75.22 o 11 2 0 482.05 541.02 47.41 o 12 2 0 3168.06 3626.69 128.10 o 13 2 0 292.26 396.37 45.48 o 14 2 0 525.80 632.25 57.31 o 1 3 0 1987.52 2134.09 74.01 o 2 3 0 1914.67 1731.89 42.94 o 3 3 0 1128.20 1168.03 22.23 o 4 3 0 2752.41 3093.37 54.31 o 5 3 0 530.74 601.86 23.18 o 6 3 0 2493.90 2681.07 46.39 o 7 3 0 931.96 813.75 24.40 o 8 3 0 3764.09 3751.25 49.26 o 9 3 0 575.44 553.97 49.68 o 10 3 0 108.36 128.88 25.65 o 11 3 0 102.22 125.23 25.89 o 12 3 0 482.05 525.29 54.06 o 13 3 0 427.88 469.86 52.15 o 14 3 0 1321.15 1629.10 100.94 o 15 3 0 267.95 354.30 49.72 o 0 4 0 2746.53 2587.88 88.46 o 1 4 0 554.98 580.38 29.54 o 2 4 0 100.19 95.94 12.19 o 3 4 0 3084.10 3067.78 45.06 o 4 4 0 220.89 200.07 11.82 o 5 4 0 1999.45 2165.75 94.52 o 6 4 0 1205.86 1343.57 76.31 o 7 4 0 1025.65 1129.11 72.48 o 8 4 0 1789.26 1894.49 96.97 o 9 4 0 427.10 476.03 51.17 o 10 4 0 414.87 373.33 47.28 o 11 4 0 665.37 681.86 64.36 o 12 4 0 422.19 455.57 54.80 o 13 4 0 440.72 538.62 60.30 o 14 4 0 41.05 45.03 20.52 o 15 4 0 340.16 432.98 57.69 o 1 5 0 895.12 844.25 40.27 o 2 5 0 40.11 26.20 6.83 o 3 5 0 1204.22 1053.75 60.38 o 4 5 0 798.34 671.71 58.02 o 5 5 0 368.20 415.99 16.40 o 6 5 0 1134.25 1219.88 80.71 o 7 5 0 29.83 17.22 11.09 o 8 5 0 2577.97 2739.04 127.75 o 9 5 0 401.26 400.69 50.16 o 10 5 0 35.21 31.95 18.37 o 11 5 0 348.90 371.74 50.56 o 12 5 0 766.86 788.72 77.11 o 13 5 0 127.14 102.25 31.05 o 14 5 0 1054.67 1321.72 105.70 o 15 5 0 39.19 8.41 12.53 o 0 6 0 131.86 78.89 19.73 o 1 6 0 2377.44 2377.21 74.58 o 2 6 0 66.16 70.40 16.16 o 3 6 0 233.51 207.15 19.75 o 4 6 0 43.78 21.33 11.93 o 5 6 0 859.68 878.04 73.31 o 6 6 0 310.68 246.13 39.78 o 7 6 0 190.10 169.72 34.66 o 8 6 0 3157.39 3339.72 152.74 o 9 6 0 35.39 40.71 17.72 o 10 6 0 589.74 601.84 67.79 o 11 6 0 124.82 109.34 29.13 o 12 6 0 33.70 2.09 13.10 o 13 6 0 345.26 345.29 58.59 o 14 6 0 26.08 36.24 24.76 o 1 7 0 139.84 136.87 19.15 o 2 7 0 36.94 16.91 12.10 o 3 7 0 780.59 600.04 40.89 o 4 7 0 355.61 326.62 46.07 o 5 7 0 202.27 199.82 37.47 o 6 7 0 1415.08 1511.84 104.70 o 7 7 0 480.75 460.23 59.59 o 8 7 0 464.82 507.86 64.43 o 9 7 0 115.67 85.61 27.84 o 10 7 0 483.72 494.43 66.62 o 11 7 0 31.39 24.64 20.66 o 12 7 0 18.23 3.49 16.74 o 0 8 0 79.31 72.85 18.63 o 1 8 0 108.05 62.49 18.05 o 2 8 0 33.76 9.98 13.74 o 3 8 0 390.42 354.61 38.24 o 4 8 0 32.24 40.41 18.29 o 5 8 0 546.72 557.23 68.44 o 6 8 0 433.38 498.07 65.53 o 7 8 0 730.38 835.15 86.39 o 8 8 0 1744.05 1828.39 129.24 o 9 8 0 336.95 306.85 57.13 o 10 8 0 47.67 27.71 24.84 o 1 9 0 116.65 80.76 17.10 o 2 9 0 18.19 8.73 9.51 o 3 9 0 927.07 1015.41 94.10 o 4 9 0 730.01 715.66 80.17 o 5 9 0 710.47 675.69 79.25 o 6 9 0 707.35 638.18 77.92 o 7 9 0 179.99 137.87 38.79 o -11 0 1 5148.58 5541.54 112.36 o -9 0 1 4730.63 4852.68 93.92 o -7 0 1 561.77 653.64 30.19 o -5 0 1 8379.69 8593.56 65.05 o -3 0 1 15029.25 19596.51 109.56 o 3 0 1 18113.63 18941.14 120.41 o 5 0 1 2721.29 2940.24 66.39 o 7 0 1 272.08 333.12 27.13 o 9 0 1 276.54 261.14 25.86 o 11 0 1 82.48 97.15 18.05 o -13 1 1 25.03 16.47 8.91 o -12 1 1 1914.32 2051.75 82.76 o -11 1 1 3119.02 3497.75 60.61 o -10 1 1 719.91 779.52 31.22 o -9 1 1 1492.18 1613.03 34.62 o -8 1 1 945.78 1060.01 25.95 o -7 1 1 265.05 343.72 18.76 o -6 1 1 1578.76 1618.49 130.89 o -5 1 1 5845.08 5972.20 100.74 o -4 1 1 8517.56 9994.25 122.89 o -3 1 1 35.70 76.31 7.64 o -2 1 1 453.57 540.92 17.84 o -1 1 1 23.52 37.44 8.97 o 0 1 1 334.34 353.17 12.62 o 1 1 1 7520.06 8695.59 115.97 o 2 1 1 110.62 70.80 6.26 o 3 1 1 23585.47 26371.35 119.26 o 4 1 1 3070.21 3451.79 46.92 o 5 1 1 6874.05 7571.38 123.07 o 6 1 1 753.70 755.16 25.22 o 7 1 1 1339.35 1260.43 35.38 o 8 1 1 741.42 728.49 28.89 o 9 1 1 1188.32 1214.82 38.08 o 10 1 1 942.57 1099.92 39.08 o 11 1 1 1868.34 2060.01 59.04 o 12 1 1 1105.07 1260.93 71.08 o 13 1 1 710.13 829.13 60.09 o -14 2 1 876.28 914.18 66.38 o -13 2 1 1400.21 1483.15 82.30 o -12 2 1 406.20 382.20 41.06 o -11 2 1 839.20 939.70 61.37 o -10 2 1 6.24 3.94 5.28 o -9 2 1 147.90 158.58 23.94 o -8 2 1 401.53 403.46 35.76 o -7 2 1 11122.78 12251.02 188.70 o -6 2 1 3647.33 3994.99 99.71 o -5 2 1 3681.50 3495.80 93.00 o -4 2 1 47.39 58.72 5.41 o -3 2 1 285.76 263.77 15.67 o -2 2 1 1973.11 2202.47 30.06 o -1 2 1 8.57 11.40 2.98 o 0 2 1 3177.55 3483.80 51.26 o 1 2 1 26.76 26.95 3.27 o 2 2 1 566.04 599.61 12.45 o 3 2 1 9119.60 9736.70 78.07 o 4 2 1 3351.42 4077.98 49.36 o 5 2 1 4916.69 5104.55 60.04 o 6 2 1 3229.30 3833.44 125.44 o 7 2 1 621.95 669.54 28.57 o 8 2 1 361.54 414.35 32.92 o 9 2 1 6121.31 6825.01 85.83 o 10 2 1 1325.91 1433.99 42.71 o 11 2 1 1413.29 1463.35 80.84 o 12 2 1 88.89 98.80 23.65 o 13 2 1 974.75 1072.08 74.63 o 14 2 1 374.57 412.78 48.20 o -15 3 1 878.20 1087.54 82.15 o -14 3 1 57.30 74.10 20.51 o -13 3 1 287.60 275.20 39.78 o -12 3 1 28.00 15.91 8.52 o -11 3 1 3613.20 4003.25 140.38 o -10 3 1 776.56 803.04 60.57 o -9 3 1 42.64 28.97 10.85 o -8 3 1 353.96 372.17 39.47 o -7 3 1 1505.80 1587.87 77.08 o -6 3 1 1314.43 1273.48 28.61 o -5 3 1 873.08 799.73 43.47 o -4 3 1 1721.70 1937.68 41.16 o -3 3 1 395.90 394.36 28.51 o -2 3 1 6410.65 6992.22 87.33 o -1 3 1 168.54 195.70 15.14 o 0 3 1 3429.55 3743.92 64.93 o 1 3 1 578.92 441.37 16.91 o 2 3 1 8204.22 8357.56 180.13 o 3 3 1 4093.43 4307.80 121.78 o 4 3 1 877.56 901.10 59.82 o 5 3 1 1836.42 1993.65 33.93 o 6 3 1 2051.73 2056.38 35.97 o 7 3 1 62.82 44.76 5.81 o 8 3 1 331.26 328.99 21.04 o 9 3 1 3640.89 3640.86 76.53 o 10 3 1 47.99 62.01 21.21 o 11 3 1 889.97 928.51 70.77 o 12 3 1 263.38 181.33 32.63 o 13 3 1 10.63 14.67 13.24 o 14 3 1 364.84 359.34 48.75 o -15 4 1 165.46 183.60 37.74 o -14 4 1 551.92 582.79 64.57 o -13 4 1 1059.62 1161.11 88.26 o -12 4 1 859.90 964.66 77.51 o -11 4 1 4817.86 5386.80 178.42 o -10 4 1 197.54 248.14 37.24 o -9 4 1 264.65 248.67 35.91 o -8 4 1 1374.74 1329.45 80.45 o -7 4 1 2678.97 2887.51 115.38 o -6 4 1 1018.42 1118.59 69.40 o -5 4 1 1355.88 1314.36 74.21 o -4 4 1 1277.36 1270.23 40.95 o -3 4 1 6033.33 6222.84 93.73 o -2 4 1 435.09 437.78 36.90 o -1 4 1 0.44 -0.28 5.86 o 0 4 1 339.73 325.72 22.29 o 1 4 1 0.00 -0.19 3.15 o 2 4 1 1284.20 1340.75 35.45 o 3 4 1 4599.40 4664.24 172.39 o 4 4 1 1924.67 1789.88 43.89 o 5 4 1 30.81 27.72 4.29 o 6 4 1 1800.38 1885.65 92.15 o 7 4 1 261.86 254.39 35.55 o 8 4 1 1000.32 899.89 68.71 o 9 4 1 236.79 250.04 36.93 o 10 4 1 826.76 987.14 76.30 o 11 4 1 846.94 733.46 68.18 o 12 4 1 34.01 71.90 24.85 o 13 4 1 107.30 161.78 35.09 o 14 4 1 2.46 22.93 15.51 o 15 4 1 309.84 432.55 58.98 o -15 5 1 381.78 480.06 64.89 o -14 5 1 425.52 478.36 62.89 o -13 5 1 49.17 61.52 19.98 o -12 5 1 275.99 295.84 46.94 o -11 5 1 415.87 446.32 55.74 o -10 5 1 669.57 663.09 65.35 o -9 5 1 55.55 20.14 12.95 o -8 5 1 234.34 221.79 36.34 o -7 5 1 2013.08 2205.60 110.87 o -6 5 1 174.32 148.23 28.66 o -5 5 1 824.55 786.74 36.15 o -4 5 1 1981.12 2111.81 46.93 o -3 5 1 5853.70 6072.46 309.26 o -2 5 1 554.30 518.40 31.19 o -1 5 1 2.12 2.32 4.34 o 0 5 1 1947.79 1929.24 61.57 o 1 5 1 3845.93 3885.43 84.13 o 2 5 1 711.13 665.97 26.19 o 3 5 1 644.16 601.83 45.06 o 4 5 1 729.31 719.66 53.29 o 5 5 1 2317.10 2342.93 65.03 o 6 5 1 133.45 136.22 27.07 o 7 5 1 7.62 -4.74 12.74 o 8 5 1 238.49 215.63 36.79 o 9 5 1 1841.69 2009.91 114.23 o 10 5 1 2.83 -6.63 13.91 o 11 5 1 561.30 580.74 66.33 o 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o 4 8 1 304.63 317.96 53.12 o 5 8 1 261.47 298.22 50.96 o 6 8 1 1456.12 1470.88 112.70 o 7 8 1 185.22 172.89 40.88 o 8 8 1 754.26 824.23 88.47 o 9 8 1 799.35 873.46 92.30 o -7 9 1 3.84 0.52 9.47 o -6 9 1 725.88 664.40 80.45 o -5 9 1 809.85 653.91 79.33 o -4 9 1 458.88 431.84 61.84 o -3 9 1 102.47 80.70 23.15 o -2 9 1 35.20 21.58 11.22 o -1 9 1 3.21 -21.36 19.05 o 0 9 1 44.34 53.77 14.72 o 1 9 1 2028.87 2300.13 261.15 o 2 9 1 54.08 7.19 10.46 o 3 9 1 227.38 156.79 37.21 o 4 9 1 152.42 126.54 35.46 o 5 9 1 93.94 71.26 29.28 o 6 9 1 144.00 139.42 39.27 o -12 0 2 20.24 27.18 7.89 o -10 0 2 45.89 45.55 10.03 o -8 0 2 12076.17 12732.77 135.11 o -6 0 2 108.28 110.54 8.21 o -4 0 2 2055.89 2012.63 32.51 o -2 0 2 2245.47 2377.04 33.69 o 0 0 2 7281.91 7845.33 80.69 o 2 0 2 1345.45 1374.55 40.67 o 4 0 2 2276.03 2193.29 60.39 o 6 0 2 697.01 635.53 36.74 o 8 0 2 1162.53 1141.49 55.67 o 10 0 2 6289.53 6854.49 148.20 o 12 0 2 5125.37 6086.71 149.89 o -13 1 2 408.90 526.37 41.88 o -12 1 2 1724.58 1791.34 73.86 o -11 1 2 154.54 151.51 10.85 o -10 1 2 6199.92 6350.62 102.16 o -9 1 2 3461.00 3461.81 50.28 o -8 1 2 650.32 672.53 14.33 o -7 1 2 2962.84 3174.04 80.80 o -6 1 2 316.45 314.23 29.10 o -5 1 2 9399.19 10331.21 81.96 o -4 1 2 20157.84 21780.05 186.73 o -3 1 2 3588.01 3736.58 24.26 o -2 1 2 31873.13 37252.03 123.44 o -1 1 2 1332.78 1305.34 14.30 o 0 1 2 189.54 278.53 8.80 o 1 1 2 37.84 26.53 3.21 o 2 1 2 36.22 47.09 5.91 o 3 1 2 782.27 737.59 23.39 o 4 1 2 5.22 19.90 7.70 o 5 1 2 353.00 330.38 25.58 o 6 1 2 3747.49 3587.32 61.72 o 7 1 2 716.13 651.83 27.73 o 8 1 2 516.74 517.86 26.03 o 9 1 2 1930.65 2017.35 53.52 o 10 1 2 1458.40 1430.86 62.78 o 11 1 2 1289.57 1376.15 48.18 o 12 1 2 1079.16 1248.38 74.23 o 13 1 2 1023.62 1214.72 75.91 o -14 2 2 406.67 558.11 50.21 o -13 2 2 674.52 726.93 54.76 o -12 2 2 16.01 9.85 6.06 o -11 2 2 561.85 520.85 119.01 o -10 2 2 2749.89 2725.37 102.68 o -9 2 2 903.03 957.80 52.46 o -8 2 2 11855.62 12974.69 106.10 o -7 2 2 581.29 593.71 20.33 o 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