#------------------------------------------------------------------------------ #$Date: 2019-04-05 13:00:40 +0300 (Fri, 05 Apr 2019) $ #$Revision: 214504 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/55/08/1550843.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_1550843 _cell_angle_alpha 90.000 _cell_angle_beta 93.127 _cell_angle_gamma 90.000 _cell_length_a 30.3184 _cell_length_b 11.0972 _cell_length_c 8.0354 _exptl_crystal_F_000 1056.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file hb4290Isup2.hkl _cod_data_source_block I _shelx_title ' tp_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 362.47 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 6 0 0 55401.36 49868.54 762.07 o 8 0 0 131.75 155.28 10.87 o 10 0 0 8.11 3.90 7.96 o 12 0 0 15670.21 15373.44 238.80 o 14 0 0 0.12 3.23 9.45 o 16 0 0 409.52 330.09 19.18 o 18 0 0 14027.49 14197.12 264.05 o 20 0 0 6658.97 6520.40 128.31 o 22 0 0 6131.85 6140.21 133.95 o 24 0 0 1606.53 1546.62 51.87 o 26 0 0 63.16 68.90 26.86 o 28 0 0 214.87 172.86 52.11 o 30 0 0 174.81 98.84 48.30 o 32 0 0 60.59 46.40 42.52 o 34 0 0 30.75 40.23 41.50 o 36 0 0 20.30 14.18 105.48 o 5 1 0 679.67 569.79 15.51 o 7 1 0 1133.94 1141.44 16.21 o 9 1 0 6175.20 6113.93 62.24 o 11 1 0 4249.74 4214.41 44.17 o 13 1 0 550.93 510.50 12.77 o 15 1 0 1420.06 1292.23 23.80 o 17 1 0 277.04 303.57 15.24 o 19 1 0 90.00 121.81 13.16 o 21 1 0 44.29 54.24 14.02 o 23 1 0 252.01 250.06 20.20 o 25 1 0 94.91 81.59 19.28 o 27 1 0 396.57 445.76 29.81 o 29 1 0 56.56 25.66 26.81 o 31 1 0 802.55 777.91 53.13 o 33 1 0 307.31 337.25 40.97 o 35 1 0 64.12 -0.90 36.42 o 0 2 0 17151.17 11046.47 451.16 o 2 2 0 854.84 816.90 18.13 o 4 2 0 6208.31 7024.56 83.76 o 6 2 0 3.00 14.06 6.63 o 8 2 0 53.38 57.92 6.84 o 10 2 0 4467.39 4510.33 52.07 o 12 2 0 10.44 5.44 6.50 o 14 2 0 39.01 29.24 7.93 o 16 2 0 195.41 192.49 11.35 o 18 2 0 533.98 517.95 21.26 o 20 2 0 19.81 32.86 13.89 o 22 2 0 68.52 65.05 16.30 o 24 2 0 155.80 172.79 20.46 o 26 2 0 209.04 224.92 21.22 o 28 2 0 288.13 292.59 29.70 o 30 2 0 0.24 13.87 32.49 o 32 2 0 7.09 56.69 35.48 o 34 2 0 1.53 6.09 38.67 o 1 3 0 9858.24 11078.20 136.97 o 3 3 0 21542.67 24346.98 285.75 o 5 3 0 901.50 912.36 15.42 o 7 3 0 806.82 772.20 15.30 o 9 3 0 973.94 971.83 20.17 o 11 3 0 1484.29 1471.81 23.80 o 13 3 0 135.14 127.51 9.31 o 15 3 0 299.62 317.58 17.26 o 17 3 0 1171.03 1051.19 27.76 o 19 3 0 1127.89 1117.22 32.10 o 21 3 0 17.88 45.77 17.98 o 23 3 0 372.68 363.61 25.07 o 25 3 0 105.57 100.08 22.49 o 27 3 0 105.05 99.65 28.83 o 29 3 0 31.60 55.83 31.45 o 31 3 0 27.65 -3.47 41.20 o 33 3 0 9.18 -57.49 38.33 o 35 3 0 0.71 13.51 45.50 o 0 4 0 7236.93 8379.03 141.98 o 2 4 0 9824.17 11459.68 142.26 o 4 4 0 2979.18 3507.71 42.87 o 6 4 0 2300.33 2523.54 33.62 o 8 4 0 3042.32 3375.10 44.40 o 10 4 0 1561.97 1569.50 25.18 o 12 4 0 438.83 440.90 17.87 o 14 4 0 25.68 44.08 11.30 o 16 4 0 323.27 339.57 19.15 o 18 4 0 111.28 116.92 17.23 o 20 4 0 4631.18 4545.72 76.60 o 22 4 0 2177.16 2052.80 54.84 o 24 4 0 390.25 343.70 26.14 o 26 4 0 744.34 822.34 48.65 o 28 4 0 401.77 398.11 37.24 o 30 4 0 2.87 40.23 40.24 o 32 4 0 0.44 -10.84 43.15 o 34 4 0 0.57 -4.81 44.76 o 1 5 0 104.68 148.10 9.23 o 3 5 0 3094.61 3680.71 47.65 o 5 5 0 281.31 300.20 13.28 o 7 5 0 27.29 45.41 8.30 o 9 5 0 1618.56 1378.70 24.02 o 11 5 0 1081.99 1051.38 25.22 o 13 5 0 1526.58 1417.96 32.42 o 15 5 0 338.19 329.62 18.31 o 17 5 0 273.62 249.86 16.98 o 19 5 0 5260.12 5064.92 74.38 o 21 5 0 521.69 645.08 30.79 o 23 5 0 759.05 682.12 41.64 o 25 5 0 53.62 36.43 27.94 o 27 5 0 8.02 -16.75 30.90 o 29 5 0 467.13 481.53 46.50 o 31 5 0 359.19 378.40 45.83 o 33 5 0 146.04 153.68 45.89 o 0 6 0 380.78 350.27 18.76 o 2 6 0 1810.19 1920.14 30.24 o 4 6 0 5809.97 5940.46 74.65 o 6 6 0 2075.56 2043.41 30.07 o 8 6 0 31.12 24.13 11.49 o 10 6 0 489.81 470.08 22.83 o 12 6 0 1992.52 1833.72 41.71 o 14 6 0 3368.49 3196.29 61.41 o 16 6 0 1137.05 1018.94 33.55 o 18 6 0 2638.98 2485.65 51.04 o 20 6 0 35.46 40.39 16.03 o 22 6 0 119.56 154.64 23.85 o 24 6 0 663.84 648.39 43.11 o 26 6 0 19.64 41.71 30.68 o 28 6 0 135.95 171.00 32.27 o 30 6 0 0.03 15.47 40.58 o 32 6 0 17.37 20.64 45.66 o 1 7 0 62.04 111.88 12.46 o 3 7 0 3517.25 3698.35 51.88 o 5 7 0 1582.17 1455.08 30.47 o 7 7 0 2871.44 3016.40 52.41 o 9 7 0 3376.48 3214.50 60.80 o 11 7 0 1339.86 1230.79 36.49 o 13 7 0 2644.95 2663.19 55.76 o 15 7 0 1206.00 1001.14 36.89 o 17 7 0 2454.65 2271.61 51.46 o 19 7 0 25.17 11.54 20.33 o 21 7 0 458.79 492.93 30.09 o 23 7 0 0.14 -20.53 27.14 o 25 7 0 215.42 215.78 35.82 o 27 7 0 135.07 158.96 46.40 o 29 7 0 233.53 235.41 42.28 o 0 8 0 371.82 416.48 28.12 o 2 8 0 0.07 -12.35 12.98 o 4 8 0 1.78 -7.79 13.95 o 6 8 0 194.07 194.30 18.97 o 8 8 0 25.42 25.88 16.30 o 10 8 0 34.58 -2.00 18.64 o 12 8 0 343.50 327.16 22.47 o 14 8 0 51.59 50.92 20.28 o 16 8 0 93.89 45.45 20.33 o 18 8 0 131.49 147.44 26.51 o 20 8 0 4.00 24.36 30.60 o 22 8 0 692.65 721.85 41.22 o 24 8 0 446.33 416.64 40.38 o 26 8 0 37.25 74.47 37.57 o 28 8 0 144.88 222.21 46.08 o 1 9 0 1106.76 1078.89 30.29 o 3 9 0 812.03 826.48 32.88 o 5 9 0 93.62 98.27 17.49 o 7 9 0 117.13 103.69 17.56 o 9 9 0 141.02 149.64 21.54 o 11 9 0 41.50 54.87 21.29 o 13 9 0 4.25 -8.10 20.11 o 15 9 0 19.81 63.01 27.81 o 17 9 0 795.80 713.88 46.13 o 19 9 0 335.80 243.12 33.11 o 21 9 0 7.07 -20.36 40.92 o 23 9 0 0.16 19.87 35.95 o 25 9 0 0.03 9.12 43.98 o 0 10 0 142.83 188.70 28.28 o 2 10 0 278.77 314.25 21.43 o 4 10 0 35.91 44.56 19.14 o 6 10 0 152.05 159.92 19.78 o 8 10 0 544.48 513.41 27.59 o 10 10 0 131.47 124.93 27.76 o 12 10 0 59.89 62.08 30.27 o 14 10 0 138.53 141.29 35.22 o 16 10 0 73.42 60.63 34.18 o 18 10 0 3.93 -8.13 31.50 o 20 10 0 48.99 81.18 41.52 o 22 10 0 207.71 214.44 52.67 o 1 11 0 395.93 487.68 43.46 o 3 11 0 216.28 245.60 23.01 o 5 11 0 449.68 418.21 32.33 o 7 11 0 0.20 -5.00 26.01 o 9 11 0 884.39 839.38 44.76 o 11 11 0 404.54 409.22 33.94 o 13 11 0 447.57 453.08 69.82 o 15 11 0 437.72 375.24 49.45 o 17 11 0 143.35 147.58 57.92 o 19 11 0 20.64 36.37 46.50 o 0 12 0 157.09 202.89 43.09 o 2 12 0 832.05 836.12 59.57 o 4 12 0 943.03 1015.09 61.48 o 6 12 0 60.36 89.61 49.07 o 8 12 0 1.08 0.93 34.95 o 10 12 0 27.01 61.00 31.19 o 12 12 0 54.83 61.27 39.89 o 14 12 0 48.79 58.98 41.12 o 1 13 0 0.55 -31.55 50.34 o 3 13 0 18.42 -9.67 50.60 o 5 13 0 248.14 299.90 90.98 o -35 1 1 38.88 35.50 40.06 o -33 1 1 538.08 521.70 41.19 o -31 1 1 66.07 60.61 29.21 o -29 1 1 152.86 229.27 28.82 o -27 1 1 470.65 467.85 36.72 o -25 1 1 0.62 0.16 20.18 o -23 1 1 22.11 17.64 19.19 o -21 1 1 62.03 52.84 15.90 o -19 1 1 1459.87 1650.48 36.71 o -17 1 1 563.73 623.88 32.58 o -15 1 1 6095.90 6516.25 88.04 o -13 1 1 33.63 42.73 8.29 o -11 1 1 422.92 470.47 13.81 o -9 1 1 2507.04 2276.47 30.61 o -7 1 1 688.33 792.51 14.41 o -5 1 1 2066.03 2040.12 41.51 o -3 1 1 2439.99 2781.65 59.22 o -1 1 1 133.78 0.75 4.82 o 1 1 1 14957.95 7567.88 505.17 o 3 1 1 4.69 8.77 3.00 o 5 1 1 14948.01 14560.49 148.57 o 7 1 1 31567.64 30125.37 305.93 o 9 1 1 257.31 215.56 8.15 o 11 1 1 174.18 165.71 7.28 o 13 1 1 91.98 148.21 7.51 o 15 1 1 1856.46 1963.25 28.13 o 17 1 1 1393.88 1265.72 25.16 o 19 1 1 110.56 83.15 12.07 o 21 1 1 13.71 14.74 14.01 o 23 1 1 205.20 204.52 19.27 o 25 1 1 0.06 0.58 18.81 o 27 1 1 937.34 941.86 43.83 o 29 1 1 10.13 -40.40 28.37 o 31 1 1 205.06 192.36 36.01 o 33 1 1 0.14 -10.70 33.81 o 35 1 1 127.12 158.99 52.66 o -34 2 1 164.54 146.22 44.74 o -32 2 1 18.48 30.27 36.58 o -30 2 1 14.88 9.14 31.49 o -28 2 1 9.54 -28.40 28.96 o -26 2 1 6.19 -14.74 21.35 o -24 2 1 796.69 803.90 35.32 o -22 2 1 447.85 446.90 25.52 o -20 2 1 823.18 872.50 30.67 o -18 2 1 5835.84 5910.87 99.42 o -16 2 1 5560.65 5315.32 78.44 o -14 2 1 8366.50 8259.44 101.03 o -12 2 1 553.66 590.27 17.29 o -10 2 1 132.43 105.65 10.96 o -8 2 1 73.18 105.95 6.48 o -6 2 1 63.99 93.95 6.32 o -4 2 1 9912.15 10101.77 138.81 o -2 2 1 49106.82 52999.45 679.02 o 0 2 1 1538.52 1937.41 91.33 o 2 2 1 2937.62 3239.92 40.65 o 4 2 1 131383.20 118676.90 4220.57 o 6 2 1 33086.51 32681.64 368.13 o 8 2 1 9778.37 9102.80 101.23 o 10 2 1 319.67 372.67 12.52 o 12 2 1 1688.33 1705.96 27.55 o 14 2 1 1230.70 1230.95 21.97 o 16 2 1 1295.90 1222.07 25.72 o 18 2 1 114.18 99.85 12.25 o 20 2 1 639.50 545.05 23.58 o 22 2 1 1263.41 1203.17 32.13 o 24 2 1 4636.27 4625.73 91.22 o 26 2 1 3081.69 3301.69 78.97 o 28 2 1 342.40 374.04 37.95 o 30 2 1 139.02 205.19 36.03 o 32 2 1 76.20 37.13 36.93 o 34 2 1 55.61 39.13 37.29 o -35 3 1 76.15 44.66 45.18 o -33 3 1 411.78 402.80 51.55 o -31 3 1 267.42 309.84 38.04 o -29 3 1 998.94 988.55 58.22 o -27 3 1 696.41 724.92 49.07 o -25 3 1 1013.79 1077.93 44.92 o -23 3 1 2144.64 2122.95 51.93 o -21 3 1 3.87 -12.29 19.17 o -19 3 1 29.39 37.22 18.13 o -17 3 1 285.06 299.23 18.93 o -15 3 1 3939.58 3890.72 67.81 o -13 3 1 871.54 821.60 24.51 o -11 3 1 6659.18 6269.86 71.57 o -9 3 1 8507.60 8419.66 111.14 o -7 3 1 2872.41 2836.20 34.38 o -5 3 1 17678.15 19439.38 229.43 o -3 3 1 6327.25 7293.92 88.07 o -1 3 1 7.91 9.05 7.04 o 1 3 1 396.53 337.61 19.40 o 3 3 1 3523.41 3810.99 47.71 o 5 3 1 1105.28 1186.25 19.57 o 7 3 1 4974.93 4558.84 59.66 o 9 3 1 3473.94 3263.12 43.24 o 11 3 1 671.38 548.07 14.58 o 13 3 1 2842.06 2591.22 37.22 o 15 3 1 648.89 605.20 22.50 o 17 3 1 603.94 532.05 23.75 o 19 3 1 873.71 865.87 30.56 o 21 3 1 35.70 31.99 17.71 o 23 3 1 270.45 295.42 23.16 o 25 3 1 365.86 404.33 30.11 o 27 3 1 33.07 33.88 32.89 o 29 3 1 177.60 145.27 36.57 o 31 3 1 109.39 172.07 35.99 o 33 3 1 15.73 -12.69 37.78 o -34 4 1 236.03 235.71 46.69 o -32 4 1 241.47 327.24 41.93 o -30 4 1 5.40 68.73 39.39 o -28 4 1 2.19 -14.16 30.61 o -26 4 1 20.82 -6.58 26.46 o -24 4 1 114.45 108.90 25.10 o -22 4 1 528.91 493.94 30.51 o -20 4 1 2691.28 2449.77 54.08 o -18 4 1 14.86 6.05 16.40 o -16 4 1 388.27 344.79 19.37 o -14 4 1 10732.38 10389.46 145.75 o -12 4 1 1589.51 1488.16 27.52 o -10 4 1 1409.56 1222.44 20.84 o -8 4 1 1534.11 1565.82 22.58 o -6 4 1 25.34 28.28 6.81 o -4 4 1 2665.90 2868.33 36.75 o -2 4 1 7102.40 7848.05 99.15 o 0 4 1 2237.73 2528.93 41.33 o 2 4 1 3777.66 4044.34 50.76 o 4 4 1 123.94 190.02 9.17 o 6 4 1 357.39 440.40 13.91 o 8 4 1 15799.80 16390.99 203.62 o 10 4 1 2070.96 2060.91 31.04 o 12 4 1 241.00 287.66 14.47 o 14 4 1 205.21 199.53 15.14 o 16 4 1 456.57 479.85 25.45 o 18 4 1 291.97 307.55 20.00 o 20 4 1 2874.92 2688.16 53.28 o 22 4 1 1251.75 1264.85 38.17 o 24 4 1 593.21 553.59 30.53 o 26 4 1 211.98 218.75 34.56 o 28 4 1 394.41 368.38 44.37 o 30 4 1 38.17 20.71 34.93 o 32 4 1 23.50 55.78 48.58 o -33 5 1 28.88 48.25 44.71 o -31 5 1 150.76 180.76 37.48 o -29 5 1 4.10 -36.66 31.10 o -27 5 1 189.35 239.55 33.35 o -25 5 1 10.57 27.90 26.34 o -23 5 1 89.55 71.79 22.26 o -21 5 1 167.36 172.07 22.05 o -19 5 1 17.33 23.13 18.89 o -17 5 1 14.20 4.21 17.86 o -15 5 1 791.93 782.33 27.82 o -13 5 1 975.94 878.68 24.16 o -11 5 1 450.02 430.78 19.65 o -9 5 1 1321.99 1544.01 26.80 o -7 5 1 528.16 615.60 16.10 o -5 5 1 1330.54 1389.00 21.76 o -3 5 1 1658.71 1791.07 26.35 o -1 5 1 948.52 1008.67 25.00 o 1 5 1 3983.53 4457.20 54.88 o 3 5 1 7707.10 8615.36 114.28 o 5 5 1 1061.76 1150.93 22.66 o 7 5 1 6957.13 7239.66 92.72 o 9 5 1 30.59 86.62 16.58 o 11 5 1 2167.20 2180.90 41.07 o 13 5 1 919.11 912.99 29.12 o 15 5 1 1087.10 1029.61 28.64 o 17 5 1 1055.56 968.83 33.06 o 19 5 1 469.98 457.97 28.01 o 21 5 1 3390.41 3301.36 63.69 o 23 5 1 297.76 375.25 27.65 o 25 5 1 30.26 85.04 32.66 o 27 5 1 163.62 145.18 31.45 o 29 5 1 163.86 176.65 44.81 o 31 5 1 10.40 19.72 41.66 o -32 6 1 16.98 -19.78 50.36 o -30 6 1 0.05 29.58 33.20 o -28 6 1 192.73 174.75 33.51 o -26 6 1 580.83 486.51 37.84 o -24 6 1 63.22 49.32 28.15 o -22 6 1 1464.33 1427.19 49.52 o -20 6 1 650.29 625.99 33.46 o -18 6 1 332.45 351.58 22.21 o -16 6 1 781.29 670.46 29.95 o -14 6 1 3888.56 3695.35 65.25 o -12 6 1 797.55 772.26 25.75 o -10 6 1 1776.08 1877.97 35.46 o -8 6 1 2340.97 2530.85 38.31 o -6 6 1 74.01 102.60 10.48 o -4 6 1 3783.16 4213.24 59.64 o -2 6 1 88.22 103.48 10.39 o 0 6 1 579.66 702.08 20.75 o 2 6 1 3328.35 3767.74 50.93 o 4 6 1 20.67 32.48 10.09 o 6 6 1 1298.01 1336.13 30.23 o 8 6 1 2789.09 3133.17 57.22 o 10 6 1 226.30 226.84 18.19 o 12 6 1 148.53 132.93 17.90 o 14 6 1 113.42 111.29 17.22 o 16 6 1 203.83 204.68 20.28 o 18 6 1 239.22 279.82 21.24 o 20 6 1 1789.23 1606.92 39.48 o 22 6 1 35.35 41.80 26.85 o 24 6 1 157.23 216.35 28.85 o 26 6 1 125.64 112.36 32.87 o 28 6 1 28.13 -16.19 35.51 o 30 6 1 2.89 35.89 43.16 o -29 7 1 38.65 5.02 48.14 o -27 7 1 0.05 17.91 31.64 o -25 7 1 487.19 469.29 38.22 o -23 7 1 24.95 -14.43 28.97 o -21 7 1 226.15 194.26 29.18 o -19 7 1 10.77 -8.16 21.15 o -17 7 1 485.72 470.97 26.41 o -15 7 1 1947.50 1857.38 42.59 o -13 7 1 1279.29 1208.03 37.51 o -11 7 1 108.47 96.40 19.63 o -9 7 1 0.41 14.36 13.23 o -7 7 1 52.43 54.33 11.83 o -5 7 1 239.32 281.07 14.39 o -3 7 1 375.34 354.91 16.91 o -1 7 1 492.82 567.63 20.26 o 1 7 1 246.52 295.91 14.20 o 3 7 1 604.77 670.57 19.18 o 5 7 1 12.54 12.59 13.31 o 7 7 1 1396.00 1490.89 44.59 o 9 7 1 148.39 169.70 19.52 o 11 7 1 167.51 152.13 18.76 o 13 7 1 51.14 32.30 18.17 o 15 7 1 191.83 172.58 19.96 o 17 7 1 1459.72 1417.92 49.04 o 19 7 1 161.57 153.82 25.14 o 21 7 1 215.06 214.65 30.97 o 23 7 1 1644.59 1480.85 59.52 o 25 7 1 182.56 205.77 35.63 o 27 7 1 146.69 72.38 38.26 o 29 7 1 52.26 23.09 43.40 o -28 8 1 56.93 186.01 59.35 o -26 8 1 8.16 -51.76 46.70 o -24 8 1 194.27 175.19 43.82 o -22 8 1 0.84 -16.76 27.12 o -20 8 1 620.32 610.91 42.03 o -18 8 1 593.58 579.23 38.31 o -16 8 1 64.15 19.83 22.64 o -14 8 1 396.27 378.27 24.73 o -12 8 1 616.76 559.82 30.77 o -10 8 1 1551.37 1512.76 49.30 o -8 8 1 392.07 389.79 22.72 o -6 8 1 9.01 1.12 14.87 o -4 8 1 41.76 54.83 13.40 o -2 8 1 165.21 211.57 15.21 o 0 8 1 2669.97 2686.14 43.69 o 2 8 1 0.40 27.91 12.83 o 4 8 1 58.64 94.08 14.34 o 6 8 1 1923.90 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