#------------------------------------------------------------------------------ #$Date: 2016-08-27 04:13:32 +0300 (Sat, 27 Aug 2016) $ #$Revision: 186036 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/05/2020573.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_2020573 _cell_angle_alpha 90.000 _cell_angle_beta 109.284 _cell_angle_gamma 90.000 _cell_length_a 20.6614 _cell_length_b 12.6052 _cell_length_c 9.1691 _exptl_crystal_F_000 1024.00 _reflns_d_resolution_high 0.7432 _cod_data_source_file lg3192Isup2.hkl _cod_data_source_block I _shelx_title ' mfpu in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 317.84 _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 4 0 0 2657.73 2145.82 31.03 o 6 0 0 591.61 616.83 31.46 o 8 0 0 5.82 27.87 8.67 o 10 0 0 1339.16 1313.99 31.35 o 12 0 0 1498.02 1471.49 35.29 o 14 0 0 1305.14 1351.90 51.68 o 16 0 0 365.35 313.37 26.75 o 18 0 0 4.26 8.30 9.13 o 20 0 0 306.19 314.52 50.30 o 22 0 0 62.40 30.90 22.93 o 24 0 0 261.91 205.21 59.38 o 26 0 0 107.96 59.58 50.93 o 5 1 0 21411.09 19686.81 81.14 o 7 1 0 27877.77 26115.33 137.28 o 9 1 0 1403.19 1281.79 21.36 o 11 1 0 1357.58 1347.24 19.51 o 13 1 0 1463.75 1290.91 58.06 o 15 1 0 2.33 28.92 9.50 o 17 1 0 119.18 108.42 22.70 o 19 1 0 84.80 72.05 21.65 o 21 1 0 1.48 5.91 6.08 o 23 1 0 3.45 20.47 18.04 o 25 1 0 43.93 47.05 23.68 o 2 2 0 9.77 29.79 11.53 o 4 2 0 25918.72 24178.30 82.08 o 6 2 0 6058.70 5675.49 73.22 o 8 2 0 3222.77 3343.78 58.56 o 10 2 0 526.37 526.69 13.11 o 12 2 0 4442.19 4563.00 30.36 o 14 2 0 42.45 46.98 8.67 o 16 2 0 484.99 488.12 25.41 o 18 2 0 226.99 238.82 23.72 o 20 2 0 225.67 239.73 31.32 o 22 2 0 12.97 23.03 15.64 o 24 2 0 59.88 48.42 19.70 o 26 2 0 5.77 36.24 31.26 o 1 3 0 1695.87 1625.57 21.82 o 3 3 0 4725.87 4404.01 40.34 o 5 3 0 17.87 26.84 5.00 o 7 3 0 1667.04 1630.29 26.01 o 9 3 0 7500.89 7503.39 48.32 o 11 3 0 3219.66 3383.16 39.33 o 13 3 0 197.12 193.85 20.78 o 15 3 0 136.15 150.61 19.38 o 17 3 0 824.23 883.64 38.97 o 19 3 0 19.93 29.03 11.94 o 21 3 0 67.66 44.10 24.17 o 23 3 0 239.97 184.89 32.96 o 25 3 0 37.10 30.68 24.80 o 0 4 0 474.20 415.16 19.12 o 2 4 0 900.71 838.41 21.02 o 4 4 0 15166.84 14763.09 54.48 o 6 4 0 781.75 846.06 10.36 o 8 4 0 1593.75 1627.66 27.16 o 10 4 0 891.96 963.88 26.07 o 12 4 0 10.64 13.75 6.95 o 14 4 0 93.19 76.33 15.97 o 16 4 0 286.25 309.68 25.19 o 18 4 0 65.15 42.11 12.83 o 20 4 0 22.75 25.62 12.38 o 22 4 0 176.97 170.01 30.60 o 24 4 0 1131.02 1417.61 77.62 o 1 5 0 838.31 775.04 19.52 o 3 5 0 1914.31 1846.01 26.53 o 5 5 0 2277.71 2479.12 28.24 o 7 5 0 248.01 276.68 7.22 o 9 5 0 26.59 15.60 3.88 o 11 5 0 1.74 14.55 5.29 o 13 5 0 1597.21 1657.51 34.70 o 15 5 0 1406.19 1436.97 34.95 o 17 5 0 692.75 712.17 32.11 o 19 5 0 686.57 668.88 41.52 o 21 5 0 254.39 227.57 37.34 o 23 5 0 132.71 83.39 42.74 o 0 6 0 2.56 17.74 8.04 o 2 6 0 0.10 5.95 2.55 o 4 6 0 3028.88 3254.56 33.36 o 6 6 0 870.64 953.97 36.26 o 8 6 0 562.75 472.23 11.67 o 10 6 0 2014.39 2089.78 46.15 o 12 6 0 1460.74 1517.39 32.01 o 14 6 0 81.44 70.11 15.24 o 16 6 0 1127.89 1178.39 48.27 o 18 6 0 13.44 28.04 16.94 o 20 6 0 2084.34 2409.87 57.50 o 22 6 0 165.89 146.34 36.83 o 24 6 0 0.01 30.94 32.57 o 1 7 0 23.75 15.30 3.65 o 3 7 0 52.12 85.81 14.33 o 5 7 0 2737.51 3011.28 47.70 o 7 7 0 5.23 28.90 8.05 o 9 7 0 76.59 72.87 10.60 o 11 7 0 226.70 201.70 23.07 o 13 7 0 0.82 17.42 13.66 o 15 7 0 137.75 90.35 22.39 o 17 7 0 115.90 101.19 27.66 o 19 7 0 447.30 434.03 42.56 o 21 7 0 1016.20 1279.19 60.37 o 23 7 0 248.15 211.61 46.63 o 0 8 0 42.61 38.46 12.46 o 2 8 0 8.89 14.94 3.91 o 4 8 0 198.82 192.46 16.47 o 6 8 0 984.82 965.25 26.36 o 8 8 0 1761.33 1792.35 42.27 o 10 8 0 0.48 28.63 11.30 o 12 8 0 214.71 168.35 24.01 o 14 8 0 19.24 34.34 19.83 o 16 8 0 657.52 684.91 43.07 o 18 8 0 49.49 50.23 24.39 o 20 8 0 7.03 25.21 18.94 o 22 8 0 161.93 163.69 43.15 o 1 9 0 409.39 350.97 12.62 o 3 9 0 13.29 13.50 3.13 o 5 9 0 22.48 23.91 6.59 o 7 9 0 6.26 8.13 3.10 o 9 9 0 175.58 195.68 23.62 o 11 9 0 422.93 352.80 32.06 o 13 9 0 1.18 22.10 13.04 o 15 9 0 1247.37 1440.63 63.11 o 17 9 0 152.50 123.44 35.33 o 19 9 0 0.43 15.26 14.56 o 21 9 0 31.19 69.40 32.77 o 0 10 0 3013.43 2934.41 77.78 o 2 10 0 3969.50 4077.24 58.90 o 4 10 0 1825.33 1842.33 30.80 o 6 10 0 1630.24 1710.88 32.36 o 8 10 0 118.42 87.89 18.51 o 10 10 0 0.83 54.60 19.93 o 12 10 0 1407.39 1583.33 46.69 o 14 10 0 22.22 27.46 12.83 o 16 10 0 151.30 84.68 24.48 o 18 10 0 69.91 56.11 25.49 o 20 10 0 0.30 28.23 22.07 o 1 11 0 2373.40 2613.26 49.33 o 3 11 0 725.60 754.33 24.71 o 5 11 0 1427.76 1487.73 31.52 o 7 11 0 53.69 35.89 14.29 o 9 11 0 1225.50 1248.14 55.20 o 11 11 0 117.34 84.24 26.47 o 13 11 0 466.01 510.30 42.67 o 15 11 0 179.52 126.61 32.83 o 17 11 0 249.76 229.46 38.57 o 19 11 0 127.71 110.65 41.06 o 0 12 0 1510.91 1512.52 59.58 o 2 12 0 559.94 527.99 32.88 o 4 12 0 34.49 11.83 6.83 o 6 12 0 17.06 21.45 16.47 o 8 12 0 872.63 1124.42 40.50 o 10 12 0 72.28 52.76 22.35 o 12 12 0 0.02 6.40 11.33 o 14 12 0 358.49 394.45 47.06 o 16 12 0 82.00 104.01 34.02 o 18 12 0 5.49 18.35 23.76 o 1 13 0 52.11 73.16 27.91 o 3 13 0 2.10 5.17 3.19 o 5 13 0 40.40 33.92 18.88 o 7 13 0 66.48 55.68 25.61 o 9 13 0 235.84 138.62 39.45 o 11 13 0 0.29 40.35 25.14 o 13 13 0 146.26 123.88 32.61 o 15 13 0 69.21 87.75 29.57 o 0 14 0 124.92 203.64 55.17 o 2 14 0 11.07 30.83 21.08 o 4 14 0 5.74 32.12 22.18 o 6 14 0 38.32 23.37 19.55 o 8 14 0 5.29 17.94 12.10 o 10 14 0 27.79 55.14 26.93 o 12 14 0 2.84 37.45 38.83 o 14 14 0 381.10 380.06 58.15 o 1 15 0 0.17 23.17 20.91 o 3 15 0 85.67 127.34 40.64 o 5 15 0 0.02 27.84 21.30 o 7 15 0 11.81 22.90 13.64 o 9 15 0 67.13 42.10 30.39 o 11 15 0 60.43 45.29 33.14 o 0 16 0 315.24 374.44 59.79 o 2 16 0 8.72 29.14 21.03 o 4 16 0 53.71 58.82 35.51 o 6 16 0 7.38 25.34 21.16 o 8 16 0 19.59 119.16 98.98 o -25 1 1 15.04 46.12 29.10 o -23 1 1 23.78 52.21 26.18 o -21 1 1 27.05 45.04 21.72 o -19 1 1 1161.15 1197.29 51.87 o -17 1 1 10.00 15.95 4.73 o -15 1 1 215.85 192.25 12.99 o -13 1 1 148.10 132.34 9.62 o -11 1 1 1313.15 1311.11 25.77 o -9 1 1 339.16 315.79 10.39 o -7 1 1 32291.27 30754.73 123.45 o -5 1 1 31645.72 29330.53 153.27 o 3 1 1 60845.31 56060.02 282.99 o 5 1 1 56647.67 54013.75 281.38 o 7 1 1 3543.73 3616.16 26.49 o 9 1 1 69.86 86.84 11.16 o 11 1 1 66.26 60.42 7.49 o 13 1 1 1166.73 1335.23 25.87 o 15 1 1 310.86 353.44 18.89 o 17 1 1 14.75 20.06 7.87 o 19 1 1 4.49 8.75 6.55 o 21 1 1 29.92 40.71 21.60 o 23 1 1 95.45 95.56 34.09 o 25 1 1 40.70 59.94 30.58 o -26 2 1 8.53 26.08 25.31 o -24 2 1 245.44 213.49 34.89 o -22 2 1 16.85 49.69 18.01 o -20 2 1 23.91 25.14 12.70 o -18 2 1 148.32 135.71 20.35 o -16 2 1 269.26 225.25 23.19 o -14 2 1 2293.80 2231.59 46.25 o -12 2 1 681.27 637.60 13.42 o -10 2 1 661.08 664.54 16.34 o -8 2 1 167.19 156.64 8.09 o -6 2 1 2870.61 2894.21 17.10 o -4 2 1 3294.51 3008.34 28.14 o -2 2 1 2632.15 2445.65 49.97 o 0 2 1 492.94 441.08 31.71 o 2 2 1 10056.52 9346.95 36.86 o 4 2 1 8126.24 7795.40 41.51 o 6 2 1 2713.62 2563.59 31.15 o 8 2 1 440.69 430.84 21.29 o 10 2 1 6994.50 6764.26 79.15 o 12 2 1 1755.19 1739.93 26.09 o 14 2 1 140.42 140.65 12.92 o 16 2 1 322.75 324.40 24.69 o 18 2 1 41.32 44.97 18.07 o 20 2 1 114.65 124.29 29.59 o 22 2 1 95.54 118.49 32.85 o 24 2 1 147.05 204.46 45.95 o -25 3 1 118.13 117.35 34.89 o -23 3 1 394.69 431.99 44.40 o -21 3 1 66.40 70.73 26.94 o -19 3 1 349.58 331.47 30.33 o -17 3 1 19.55 8.02 4.10 o -15 3 1 246.44 220.68 20.87 o -13 3 1 23.08 29.10 10.21 o -11 3 1 777.52 712.04 32.95 o -9 3 1 16.83 27.79 6.45 o -7 3 1 9539.27 9175.34 31.61 o -5 3 1 1088.23 1037.53 14.31 o -3 3 1 2625.51 2457.49 28.97 o -1 3 1 1276.37 1314.58 14.60 o 1 3 1 3852.35 3459.85 24.93 o 3 3 1 2201.22 2177.39 24.79 o 5 3 1 10.24 11.52 2.87 o 7 3 1 18.15 42.20 6.26 o 9 3 1 1505.62 1451.44 32.46 o 11 3 1 3397.07 3283.72 45.81 o 13 3 1 59.82 63.46 9.11 o 15 3 1 1.27 24.63 10.75 o 17 3 1 1053.77 1062.84 40.17 o 19 3 1 2.58 10.72 6.52 o 21 3 1 9.45 23.66 14.41 o 23 3 1 2.17 25.85 19.62 o -24 4 1 1.19 30.10 15.47 o -22 4 1 124.26 68.14 23.25 o -20 4 1 233.20 238.33 27.85 o -18 4 1 615.60 666.77 30.20 o -16 4 1 403.13 418.24 25.47 o -14 4 1 2794.15 2980.95 41.39 o -12 4 1 13.03 8.56 4.66 o -10 4 1 4974.06 5072.85 65.85 o -8 4 1 2039.75 2162.19 44.98 o -6 4 1 1621.48 1495.05 19.36 o -4 4 1 184.35 180.34 10.99 o -2 4 1 97.31 109.25 9.13 o 0 4 1 928.26 796.17 14.37 o 2 4 1 2945.31 2763.53 18.79 o 4 4 1 45.00 43.49 4.92 o 6 4 1 747.11 721.47 19.72 o 8 4 1 244.59 194.29 16.83 o 10 4 1 1797.61 1777.51 32.46 o 12 4 1 97.23 75.54 14.96 o 14 4 1 1594.26 1677.20 40.58 o 16 4 1 0.93 12.93 7.13 o 18 4 1 16.06 34.75 16.60 o 20 4 1 799.59 991.01 43.55 o 22 4 1 406.56 443.69 59.18 o 24 4 1 1.66 4.89 8.36 o -25 5 1 159.17 175.15 49.92 o -23 5 1 273.46 282.63 48.45 o -21 5 1 38.62 41.31 21.17 o -19 5 1 61.73 55.84 17.92 o -17 5 1 136.27 125.98 22.56 o -15 5 1 777.75 818.28 28.32 o -13 5 1 126.94 146.61 18.59 o -11 5 1 8271.09 8573.31 97.75 o -9 5 1 1054.19 1150.93 23.59 o -7 5 1 823.45 712.36 15.10 o -5 5 1 968.23 851.51 24.42 o -3 5 1 5677.92 5618.59 59.64 o -1 5 1 315.67 380.12 10.11 o 1 5 1 719.58 573.12 18.58 o 3 5 1 7957.73 8655.82 46.69 o 5 5 1 2938.16 3292.21 29.83 o 7 5 1 8579.82 8919.95 59.95 o 9 5 1 254.61 278.68 13.18 o 11 5 1 177.84 179.19 18.34 o 13 5 1 254.95 243.98 20.46 o 15 5 1 1014.93 1127.38 33.59 o 17 5 1 1220.16 1346.57 39.91 o 19 5 1 119.12 128.14 27.66 o 21 5 1 108.08 83.05 30.72 o 23 5 1 2.39 48.51 34.94 o -24 6 1 530.79 506.72 143.18 o -22 6 1 21.78 24.37 22.31 o -20 6 1 95.86 66.39 24.27 o -18 6 1 310.27 249.50 32.77 o -16 6 1 451.35 400.87 26.10 o -14 6 1 3.45 17.80 7.63 o -12 6 1 331.21 364.52 27.80 o -10 6 1 21.85 18.08 5.35 o -8 6 1 749.63 781.19 17.04 o -6 6 1 88.06 119.11 8.37 o -4 6 1 216.13 216.68 9.67 o -2 6 1 2319.34 2460.62 22.62 o 0 6 1 10523.14 10918.04 33.00 o 2 6 1 202.22 162.43 10.95 o 4 6 1 312.48 285.58 11.53 o 6 6 1 822.63 770.58 11.41 o 8 6 1 431.81 443.36 20.32 o 10 6 1 1438.61 1532.11 42.09 o 12 6 1 61.04 63.63 14.01 o 14 6 1 46.42 82.69 17.77 o 16 6 1 399.79 446.75 40.19 o 18 6 1 250.93 225.56 32.88 o 20 6 1 307.19 306.27 40.42 o 22 6 1 20.01 7.38 8.47 o -23 7 1 475.36 447.07 50.84 o -21 7 1 7.40 38.11 27.33 o -19 7 1 5.21 17.78 8.21 o -17 7 1 119.65 103.84 22.28 o -15 7 1 184.07 181.85 27.39 o -13 7 1 7.61 9.28 6.73 o -11 7 1 40.82 21.94 9.82 o -9 7 1 533.89 563.05 19.05 o -7 7 1 1880.14 1978.05 29.95 o -5 7 1 724.01 806.33 25.07 o -3 7 1 48.98 37.17 5.03 o -1 7 1 4439.49 4683.76 34.91 o 1 7 1 100.73 59.25 6.76 o 3 7 1 1239.76 1385.38 30.06 o 5 7 1 2681.12 2895.96 33.94 o 7 7 1 81.10 53.06 16.55 o 9 7 1 1665.37 1656.27 26.44 o 11 7 1 122.15 97.67 19.99 o 13 7 1 1279.52 1385.21 43.33 o 15 7 1 778.16 859.63 44.75 o 17 7 1 7.82 15.10 11.67 o 19 7 1 91.10 59.06 24.59 o 21 7 1 53.62 58.11 27.98 o -22 8 1 46.29 60.64 33.08 o -20 8 1 90.27 80.91 29.68 o -18 8 1 83.61 94.28 28.17 o -16 8 1 1.54 25.88 14.00 o -14 8 1 214.94 145.37 25.96 o -12 8 1 294.33 273.92 25.77 o -10 8 1 29.32 11.50 8.32 o -8 8 1 77.87 39.96 11.49 o -6 8 1 433.76 485.89 21.00 o -4 8 1 1044.07 1024.72 26.10 o -2 8 1 106.67 115.35 11.15 o 0 8 1 3.65 8.82 3.39 o 2 8 1 1353.98 1326.08 23.37 o 4 8 1 131.90 119.42 12.32 o 6 8 1 1905.02 1788.36 31.10 o 8 8 1 338.49 351.96 29.29 o 10 8 1 141.07 106.10 19.83 o 12 8 1 684.99 670.65 36.13 o 14 8 1 272.88 312.81 32.46 o 16 8 1 400.93 420.24 41.70 o 18 8 1 730.79 871.37 51.51 o 20 8 1 22.22 22.04 20.14 o 22 8 1 52.66 31.89 41.00 o -21 9 1 130.85 131.62 35.80 o -19 9 1 76.70 77.36 30.54 o -17 9 1 162.70 179.87 33.24 o -15 9 1 28.72 50.35 18.01 o -13 9 1 140.36 119.11 27.87 o -11 9 1 103.83 80.24 18.86 o -9 9 1 166.70 153.57 23.60 o -7 9 1 2992.31 3064.67 47.46 o -5 9 1 1.02 22.72 7.82 o -3 9 1 235.68 218.59 9.72 o -1 9 1 972.37 941.33 19.48 o 1 9 1 127.52 127.67 13.67 o 3 9 1 72.62 76.22 17.86 o 5 9 1 1533.88 1581.06 39.14 o 7 9 1 26.60 19.80 5.02 o 9 9 1 2420.74 2567.36 48.42 o 11 9 1 74.62 56.02 18.20 o 13 9 1 1065.78 1096.80 44.48 o 15 9 1 7.05 34.08 19.50 o 17 9 1 305.68 335.95 42.65 o 19 9 1 172.19 137.99 38.51 o 21 9 1 28.11 34.04 26.57 o -20 10 1 0.29 5.83 5.86 o -18 10 1 195.54 167.69 31.81 o -16 10 1 0.15 7.37 12.99 o -14 10 1 272.18 319.75 35.53 o -12 10 1 422.04 369.39 35.26 o -10 10 1 1240.98 1332.22 42.31 o -8 10 1 7.71 2.39 1.68 o -6 10 1 848.85 814.23 25.55 o -4 10 1 9.43 7.31 3.35 o -2 10 1 723.75 670.77 24.93 o 0 10 1 1932.69 2019.66 31.65 o 2 10 1 1965.73 2037.32 43.12 o 4 10 1 1160.61 1188.83 27.67 o 6 10 1 1421.77 1422.57 38.50 o 8 10 1 716.55 725.03 36.01 o 10 10 1 714.18 778.33 38.51 o 12 10 1 501.15 544.11 39.98 o 14 10 1 14.60 29.19 17.70 o 16 10 1 14.57 40.05 19.28 o 18 10 1 2.67 26.90 25.96 o 20 10 1 0.28 39.48 34.12 o -19 11 1 336.36 357.98 48.15 o -17 11 1 68.96 45.73 23.87 o -15 11 1 3.47 29.19 17.30 o -13 11 1 31.04 19.98 11.61 o -11 11 1 41.96 23.37 11.36 o -9 11 1 397.27 401.34 33.88 o -7 11 1 810.35 834.16 32.72 o -5 11 1 984.53 897.02 28.22 o -3 11 1 2806.81 3121.98 46.39 o -1 11 1 2661.37 2747.33 47.63 o 1 11 1 3115.39 3248.31 52.03 o 3 11 1 55.20 56.12 13.68 o 5 11 1 653.40 625.94 30.67 o 7 11 1 61.07 39.60 16.58 o 9 11 1 153.78 112.84 24.64 o 11 11 1 439.37 414.41 39.94 o 13 11 1 63.16 72.00 26.04 o 15 11 1 222.40 176.72 34.05 o 17 11 1 237.64 217.70 43.42 o 19 11 1 2.59 12.40 28.84 o -18 12 1 8.36 50.97 26.30 o -16 12 1 1.08 32.26 22.87 o -14 12 1 138.27 106.98 30.16 o -12 12 1 38.39 28.56 15.35 o -10 12 1 1613.64 1820.73 50.68 o -8 12 1 1762.03 2022.59 50.50 o -6 12 1 1074.85 1066.57 46.02 o -4 12 1 1261.94 1260.39 35.79 o -2 12 1 22.62 18.96 9.56 o 0 12 1 0.44 15.95 7.94 o 2 12 1 235.21 222.23 28.76 o 4 12 1 356.70 341.80 29.35 o 6 12 1 179.66 166.29 24.98 o 8 12 1 464.85 437.03 37.58 o 10 12 1 40.28 51.91 24.61 o 12 12 1 6.07 24.48 19.48 o 14 12 1 745.44 843.48 72.26 o 16 12 1 25.93 40.28 27.18 o -17 13 1 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