#------------------------------------------------------------------------------ #$Date: 2019-04-13 05:17:58 +0300 (Sat, 13 Apr 2019) $ #$Revision: 214629 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/29/2242905.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_2242905 _cell_angle_alpha 90.000 _cell_angle_beta 105.561 _cell_angle_gamma 90.000 _cell_length_a 13.0824 _cell_length_b 6.4926 _cell_length_c 18.5129 _exptl_crystal_F_000 664.00 _reflns_d_resolution_high 0.7856 _cod_data_source_file su5492IIsup5.hkl _cod_data_source_block II _shelx_title ' emam02' _shelx_refln_list_code 4 _shelx_f_calc_maximum 253.30 _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 2 0 0 4012.43 4148.07 124.71 o 4 0 0 2604.36 2981.37 90.00 o 6 0 0 7.59 15.01 1.47 o 8 0 0 261.92 287.82 4.98 o 10 0 0 4.14 3.83 0.70 o 12 0 0 2820.31 2980.93 37.24 o 14 0 0 807.28 914.75 20.33 o 1 1 0 2715.68 1774.32 60.11 o 2 1 0 6322.90 6873.82 119.04 o 3 1 0 54.59 45.16 1.33 o 4 1 0 4289.77 4731.44 100.78 o 5 1 0 49.07 38.88 2.02 o 6 1 0 1692.55 2122.59 64.62 o 7 1 0 106.21 100.71 4.23 o 8 1 0 138.20 134.04 2.40 o 9 1 0 393.94 337.70 4.81 o 10 1 0 1845.01 1888.15 23.83 o 11 1 0 287.84 232.12 3.64 o 12 1 0 5.31 10.10 0.73 o 13 1 0 54.79 44.04 1.29 o 14 1 0 53.78 55.34 1.38 o 15 1 0 77.69 77.07 3.33 o 0 2 0 2511.99 2520.67 76.05 o 1 2 0 4.63 5.86 0.41 o 2 2 0 65.99 74.90 2.60 o 3 2 0 130.81 121.83 3.42 o 4 2 0 82.65 121.65 3.18 o 5 2 0 1336.47 1171.25 27.02 o 6 2 0 3014.34 3415.57 73.35 o 7 2 0 372.63 351.11 6.88 o 8 2 0 312.78 337.71 6.12 o 9 2 0 17.47 9.81 0.85 o 10 2 0 8.48 7.12 0.84 o 11 2 0 505.46 421.01 5.63 o 12 2 0 665.39 635.30 7.89 o 13 2 0 72.03 53.99 1.31 o 14 2 0 103.63 103.36 2.31 o 15 2 0 46.24 50.84 1.70 o 1 3 0 506.13 505.15 9.26 o 2 3 0 726.59 713.13 12.74 o 3 3 0 76.83 58.16 1.49 o 4 3 0 1296.41 1448.60 25.81 o 5 3 0 8.37 6.75 0.87 o 6 3 0 268.61 361.77 9.01 o 7 3 0 2.63 3.88 0.49 o 8 3 0 1.77 28.29 1.13 o 9 3 0 431.38 380.29 4.82 o 10 3 0 223.34 228.04 3.37 o 11 3 0 197.60 166.82 2.71 o 12 3 0 303.42 325.72 4.67 o 13 3 0 49.01 49.22 1.29 o 14 3 0 2.40 1.42 0.53 o 0 4 0 1712.14 1478.87 22.84 o 1 4 0 14.78 12.51 0.66 o 2 4 0 116.19 145.90 2.50 o 3 4 0 288.70 294.26 4.41 o 4 4 0 13.23 13.66 0.80 o 5 4 0 12.26 16.70 0.84 o 6 4 0 1560.94 1663.24 18.23 o 7 4 0 257.40 224.51 3.02 o 8 4 0 76.69 135.09 5.50 o 9 4 0 65.43 58.14 2.23 o 10 4 0 30.61 44.52 2.55 o 11 4 0 0.53 0.31 0.53 o 12 4 0 86.02 69.62 1.36 o 13 4 0 0.84 1.58 0.55 o 1 5 0 0.92 2.43 0.74 o 2 5 0 1126.42 1182.19 13.14 o 3 5 0 830.74 777.08 9.50 o 4 5 0 842.27 877.40 11.48 o 5 5 0 582.73 540.40 6.84 o 6 5 0 34.14 56.56 1.75 o 7 5 0 57.76 49.83 1.24 o 8 5 0 163.10 223.00 8.08 o 9 5 0 89.92 73.03 1.22 o 10 5 0 321.79 317.04 5.10 o 11 5 0 93.13 86.84 1.77 o 12 5 0 0.39 3.93 1.00 o 0 6 0 233.93 198.23 4.52 o 1 6 0 433.89 420.14 5.91 o 2 6 0 160.98 162.97 2.22 o 3 6 0 544.55 535.61 5.96 o 4 6 0 557.02 623.04 7.69 o 5 6 0 7.24 11.08 1.10 o 6 6 0 127.47 146.19 3.38 o 7 6 0 143.23 160.88 2.46 o 8 6 0 264.18 279.25 4.24 o 9 6 0 13.97 11.14 0.67 o 10 6 0 9.15 12.41 0.86 o 1 7 0 1.80 2.00 0.50 o 2 7 0 89.62 92.27 1.55 o 3 7 0 9.37 9.95 0.67 o 4 7 0 181.29 178.75 2.92 o 5 7 0 178.84 172.13 3.11 o 6 7 0 80.12 95.89 3.80 o 7 7 0 12.94 13.30 0.74 o 8 7 0 108.83 114.23 3.98 o -15 0 1 118.93 122.35 4.68 o -13 0 1 167.27 178.95 3.47 o -11 0 1 22.31 15.02 0.90 o -9 0 1 1409.68 1556.35 19.63 o -7 0 1 5142.63 5965.57 180.09 o -5 0 1 18.98 15.59 1.36 o -3 0 1 4845.42 5342.08 160.65 o -1 0 1 675.07 779.56 23.52 o 1 0 1 526.13 552.04 16.74 o 3 0 1 603.71 710.12 21.76 o 5 0 1 248.20 353.91 11.41 o 7 0 1 1334.22 1507.99 46.43 o 9 0 1 405.53 470.87 5.91 o 11 0 1 2369.14 2720.26 37.29 o 13 0 1 266.74 258.61 6.52 o 15 0 1 142.90 187.03 6.38 o -16 1 1 4.33 3.49 0.73 o -15 1 1 43.68 47.51 1.80 o -14 1 1 47.55 42.66 1.44 o -13 1 1 39.07 42.41 1.31 o -12 1 1 3.60 1.89 0.68 o -11 1 1 1659.48 1799.05 21.09 o -10 1 1 529.72 436.41 5.64 o -9 1 1 239.55 234.60 2.81 o -8 1 1 30.91 24.39 1.20 o -7 1 1 12.64 60.31 3.20 o -6 1 1 918.36 754.35 23.56 o -5 1 1 1771.60 1998.38 60.63 o -4 1 1 73.58 50.32 2.14 o -3 1 1 24.59 50.60 7.56 o -2 1 1 3893.42 2812.47 48.77 o -1 1 1 12608.36 12934.25 213.05 o 0 1 1 434.44 306.35 5.45 o 1 1 1 116.14 182.10 3.35 o 2 1 1 1646.41 1183.88 25.34 o 3 1 1 3309.62 3551.33 75.65 o 4 1 1 1831.20 1359.56 29.32 o 5 1 1 2484.02 2853.14 61.13 o 6 1 1 3821.66 3396.23 86.97 o 7 1 1 1070.80 1183.73 36.82 o 8 1 1 24.67 21.71 0.84 o 9 1 1 1818.19 1855.55 20.23 o 10 1 1 50.20 48.36 1.40 o 11 1 1 656.32 722.62 7.83 o 12 1 1 72.78 52.95 1.26 o 13 1 1 22.29 21.41 1.09 o 14 1 1 12.33 13.62 1.09 o 15 1 1 141.93 148.82 8.54 o -15 2 1 300.44 343.32 10.88 o -14 2 1 190.80 185.49 3.03 o -13 2 1 64.03 66.34 1.62 o -12 2 1 109.33 104.42 2.09 o -11 2 1 605.37 674.92 7.91 o -10 2 1 39.29 24.65 1.23 o -9 2 1 362.24 381.66 5.81 o -8 2 1 32.10 28.13 1.01 o -7 2 1 1345.21 1547.77 33.87 o -6 2 1 208.72 160.56 3.44 o -5 2 1 158.14 185.88 4.46 o -4 2 1 3.21 3.41 0.54 o -3 2 1 20.37 39.68 1.17 o -2 2 1 1232.81 933.16 16.46 o -1 2 1 3134.54 3072.43 53.11 o 0 2 1 2.71 1.58 0.58 o 1 2 1 1120.73 1180.14 25.36 o 2 2 1 62.96 48.33 1.13 o 3 2 1 0.53 12.78 1.45 o 4 2 1 855.24 787.40 17.27 o 5 2 1 2939.08 3326.53 71.36 o 6 2 1 167.93 156.73 5.87 o 7 2 1 436.54 424.96 13.13 o 8 2 1 147.64 129.30 2.24 o 9 2 1 5.80 12.74 0.87 o 10 2 1 339.13 256.22 3.66 o 11 2 1 109.57 117.66 2.24 o 12 2 1 92.81 68.12 1.58 o 13 2 1 111.07 101.73 1.81 o 14 2 1 83.48 70.91 1.43 o 15 2 1 0.08 3.29 1.64 o -15 3 1 71.43 60.49 1.66 o -14 3 1 53.25 50.06 1.26 o -13 3 1 43.28 44.85 1.14 o -12 3 1 164.55 138.28 2.79 o -11 3 1 92.76 93.27 1.65 o -10 3 1 264.65 233.22 3.66 o -9 3 1 601.66 646.77 8.00 o -8 3 1 96.73 88.95 1.43 o -7 3 1 27.80 40.52 1.16 o -6 3 1 693.00 574.69 6.18 o -5 3 1 1266.94 1340.45 23.99 o -4 3 1 806.42 773.50 19.05 o -3 3 1 1094.56 1200.13 18.44 o -2 3 1 122.68 76.31 1.36 o -1 3 1 0.64 7.89 0.98 o 0 3 1 3015.36 2658.45 39.71 o 1 3 1 1872.42 1976.87 34.55 o 2 3 1 6.59 12.07 0.73 o 3 3 1 937.06 902.61 16.24 o 4 3 1 1205.31 1112.34 24.55 o 5 3 1 1.01 14.83 2.49 o 6 3 1 121.34 112.40 1.71 o 7 3 1 14.98 23.32 1.88 o 8 3 1 890.03 776.51 9.46 o 9 3 1 1106.44 1113.71 14.44 o 10 3 1 36.88 29.08 0.98 o 11 3 1 11.67 20.97 0.97 o 12 3 1 26.22 17.57 0.90 o 13 3 1 62.10 60.97 1.54 o 14 3 1 4.25 4.98 0.61 o -14 4 1 5.13 3.68 0.51 o -13 4 1 124.63 120.19 2.34 o -12 4 1 19.56 23.10 0.70 o -11 4 1 112.51 119.22 2.05 o -10 4 1 689.34 610.91 7.56 o -9 4 1 336.77 325.60 3.66 o -8 4 1 568.53 503.15 5.98 o -7 4 1 1988.65 1996.65 23.28 o -6 4 1 271.82 231.99 3.09 o -5 4 1 39.50 40.63 1.59 o -4 4 1 19.21 19.73 0.95 o -3 4 1 1778.79 1890.92 23.72 o -2 4 1 998.14 877.57 10.43 o -1 4 1 13.93 8.45 0.71 o 0 4 1 29.75 28.64 1.14 o 1 4 1 701.63 788.24 8.82 o 2 4 1 505.50 451.40 6.67 o 3 4 1 14.71 34.03 1.66 o 4 4 1 0.05 1.42 0.55 o 5 4 1 1201.39 1237.15 13.69 o 6 4 1 199.61 170.48 5.30 o 7 4 1 273.68 281.94 6.69 o 8 4 1 9.29 7.58 0.71 o 9 4 1 937.63 978.01 10.97 o 10 4 1 29.66 20.56 0.90 o 11 4 1 115.35 110.13 1.72 o 12 4 1 27.34 25.45 0.82 o 13 4 1 230.37 229.35 4.48 o -11 5 1 181.44 161.98 2.94 o -10 5 1 17.16 17.15 0.67 o -9 5 1 461.49 468.28 6.22 o -8 5 1 267.56 241.30 2.69 o -7 5 1 362.11 386.35 5.27 o -6 5 1 171.25 162.36 2.39 o -5 5 1 1170.68 1202.06 15.46 o -4 5 1 42.18 48.33 1.27 o -3 5 1 592.13 630.25 7.82 o -2 5 1 183.24 177.78 2.70 o -1 5 1 42.67 58.46 1.79 o 0 5 1 103.98 93.64 2.60 o 1 5 1 67.30 87.10 1.68 o 2 5 1 101.57 92.64 1.74 o 3 5 1 789.32 818.44 11.76 o 4 5 1 16.81 21.43 1.05 o 5 5 1 6.03 13.96 0.76 o 6 5 1 169.71 153.51 2.03 o 7 5 1 750.26 765.81 8.72 o 8 5 1 388.41 358.25 4.66 o 9 5 1 133.45 144.36 2.41 o 10 5 1 1.19 0.51 0.58 o 11 5 1 0.38 4.78 0.66 o 12 5 1 94.77 87.89 1.95 o -11 6 1 0.51 0.40 0.64 o -10 6 1 3.42 1.98 0.69 o -9 6 1 1.79 2.04 0.74 o -8 6 1 83.42 88.17 1.86 o -7 6 1 29.15 30.52 1.03 o -6 6 1 48.96 48.28 1.45 o -5 6 1 52.54 75.00 4.09 o -4 6 1 33.36 36.97 1.10 o -3 6 1 390.16 446.53 5.09 o -2 6 1 8.75 19.20 0.95 o -1 6 1 164.29 162.90 2.75 o 0 6 1 12.36 15.07 0.84 o 1 6 1 15.84 19.73 0.83 o 2 6 1 67.68 58.44 1.41 o 3 6 1 514.27 580.45 8.02 o 4 6 1 3.66 5.45 0.83 o 5 6 1 137.91 120.58 2.18 o 6 6 1 0.04 1.50 0.64 o 7 6 1 132.59 129.94 3.14 o 8 6 1 1.67 1.47 0.69 o 9 6 1 45.56 54.53 1.26 o 10 6 1 4.21 4.20 0.70 o -8 7 1 58.78 61.13 2.48 o -7 7 1 0.27 1.66 0.67 o -6 7 1 86.37 102.95 2.85 o -5 7 1 14.60 7.79 0.75 o -4 7 1 180.23 184.92 3.01 o -3 7 1 397.91 413.44 4.52 o -2 7 1 2.23 1.33 0.60 o -1 7 1 30.48 45.67 0.85 o 0 7 1 32.05 31.13 0.72 o 1 7 1 0.75 2.06 0.66 o 2 7 1 49.38 53.09 1.37 o 3 7 1 14.16 23.54 1.32 o 4 7 1 26.62 27.65 1.25 o 5 7 1 29.28 32.22 1.20 o 6 7 1 1.62 3.19 0.92 o 7 7 1 2.91 2.31 0.58 o 8 7 1 62.34 65.21 2.45 o 1 8 1 43.95 41.45 1.78 o 2 8 1 1.25 1.24 0.90 o 3 8 1 103.36 89.63 3.11 o -16 0 2 137.24 139.99 4.76 o -14 0 2 55.03 51.15 3.10 o -12 0 2 276.10 309.73 4.53 o -10 0 2 321.00 382.67 5.36 o -8 0 2 1916.65 2077.08 44.96 o -6 0 2 2931.85 3427.36 103.69 o -4 0 2 489.47 538.38 16.68 o -2 0 2 448.69 456.69 13.98 o 0 0 2 733.10 767.30 16.33 o 2 0 2 10078.81 10115.16 303.75 o 4 0 2 8407.46 9274.49 278.91 o 6 0 2 2075.49 2723.75 82.76 o 8 0 2 866.32 989.37 12.68 o 10 0 2 162.09 146.14 2.48 o 12 0 2 8.32 7.34 1.11 o 14 0 2 9.91 6.50 1.10 o -16 1 2 13.49 11.88 0.70 o -15 1 2 114.94 119.98 4.87 o -14 1 2 10.18 16.27 0.80 o -13 1 2 45.36 37.08 0.99 o -12 1 2 780.29 807.36 8.66 o -11 1 2 494.71 446.61 5.43 o -10 1 2 198.93 252.60 6.86 o -9 1 2 97.75 78.99 1.30 o -8 1 2 82.78 106.06 1.84 o -7 1 2 467.33 396.96 13.03 o -6 1 2 1265.57 1409.07 43.11 o -5 1 2 338.08 258.60 8.45 o -4 1 2 1113.58 1148.50 34.96 o -3 1 2 343.71 255.33 4.67 o -2 1 2 2858.49 3170.35 55.13 o -1 1 2 18.81 18.90 0.94 o 0 1 2 19937.66 19421.92 335.65 o 1 1 2 643.30 446.17 9.70 o 2 1 2 2721.34 2753.47 82.84 o 3 1 2 97.35 79.67 3.03 o 4 1 2 37.36 51.44 7.66 o 5 1 2 2.18 1.76 1.18 o 6 1 2 66.06 160.64 5.97 o 7 1 2 226.16 187.95 4.05 o 8 1 2 599.23 584.04 6.00 o 9 1 2 211.17 163.44 2.22 o 10 1 2 5.62 14.40 1.04 o 11 1 2 96.74 93.41 1.64 o 12 1 2 1.05 0.67 0.69 o 13 1 2 0.09 0.14 0.66 o 14 1 2 271.33 282.63 4.72 o 15 1 2 5.50 5.57 1.28 o -15 2 2 0.49 1.10 0.63 o -14 2 2 407.67 414.31 6.11 o -13 2 2 22.44 21.24 0.95 o -12 2 2 8.82 37.65 1.58 o -11 2 2 103.65 89.30 1.90 o -10 2 2 38.65 61.38 1.60 o -9 2 2 453.23 400.25 5.15 o -8 2 2 818.95 883.54 9.86 o -7 2 2 274.17 243.89 5.01 o -6 2 2 117.57 126.29 3.39 o -5 2 2 154.49 128.21 2.74 o -4 2 2 28.65 35.68 0.91 o -3 2 2 146.15 110.07 1.95 o -2 2 2 2279.38 2444.21 52.34 o -1 2 2 104.03 80.18 1.85 o 0 2 2 12.23 14.25 0.73 o 1 2 2 163.54 136.20 4.78 o 2 2 2 3727.28 4136.01 124.79 o 3 2 2 1124.46 905.17 28.02 o 4 2 2 3150.43 3470.57 74.27 o 5 2 2 1380.76 1178.71 25.75 o 6 2 2 410.13 396.00 13.17 o 7 2 2 31.61 28.98 0.90 o 8 2 2 12.83 18.41 0.90 o 9 2 2 3.26 5.39 1.11 o 10 2 2 7.59 20.52 2.10 o 11 2 2 3.08 3.72 0.74 o 12 2 2 288.66 316.16 4.94 o 13 2 2 7.20 8.72 0.66 o 14 2 2 9.94 7.69 0.79 o 15 2 2 3.63 4.01 0.54 o -15 3 2 5.19 6.34 1.03 o -14 3 2 12.04 31.66 1.21 o -13 3 2 0.38 0.31 0.68 o -12 3 2 232.54 228.43 3.49 o -11 3 2 201.86 181.89 2.45 o -10 3 2 14.61 39.01 1.33 o -9 3 2 1.09 1.77 0.54 o -8 3 2 146.27 164.76 2.05 o -7 3 2 2.72 3.41 0.46 o -6 3 2 442.80 454.43 5.27 o -5 3 2 209.94 186.10 4.77 o -4 3 2 532.86 572.55 9.07 o -3 3 2 205.95 184.61 3.20 o -2 3 2 142.10 174.57 4.22 o -1 3 2 639.32 555.59 10.06 o 1 3 2 1.51 0.81 0.83 o 2 3 2 1160.46 1189.23 25.96 o 3 3 2 194.71 204.65 8.91 o 4 3 2 513.48 548.05 17.82 o 5 3 2 152.96 127.66 2.55 o 6 3 2 12.09 15.56 0.92 o 7 3 2 214.02 195.06 2.82 o 8 3 2 278.72 329.34 6.42 o 9 3 2 950.43 838.51 10.26 o 10 3 2 392.49 412.36 5.02 o 11 3 2 153.23 131.09 2.03 o 12 3 2 2.70 8.28 0.93 o 13 3 2 0.08 0.26 0.62 o 14 3 2 252.87 279.55 5.23 o -14 4 2 34.83 30.08 1.07 o -13 4 2 101.66 96.10 2.56 o -12 4 2 11.27 11.28 0.63 o -11 4 2 43.52 32.91 1.03 o -10 4 2 168.63 197.54 2.70 o -9 4 2 290.96 266.47 3.11 o -8 4 2 142.38 131.57 2.02 o -7 4 2 25.04 22.17 0.96 o -6 4 2 36.32 33.32 1.07 o -5 4 2 85.10 67.52 1.37 o -4 4 2 25.38 29.98 1.27 o -3 4 2 129.88 106.84 1.52 o -2 4 2 253.47 291.59 6.23 o -1 4 2 312.27 282.20 4.42 o 0 4 2 268.01 263.74 4.65 o 1 4 2 170.87 153.13 4.87 o 2 4 2 4.14 24.23 1.46 o 3 4 2 2.86 6.75 0.57 o 4 4 2 748.49 770.50 7.78 o 5 4 2 19.62 19.82 0.76 o 6 4 2 15.68 23.31 1.93 o 7 4 2 500.02 420.35 5.70 o 8 4 2 36.36 49.16 1.42 o 9 4 2 112.66 98.46 1.76 o 10 4 2 2.16 8.21 0.74 o 11 4 2 164.18 144.75 2.32 o 12 4 2 144.03 144.71 2.72 o 13 4 2 11.47 12.51 0.91 o -13 5 2 0.38 0.16 0.57 o -12 5 2 198.48 178.81 7.94 o -11 5 2 2.56 1.76 0.49 o -10 5 2 3.25 2.78 0.56 o -9 5 2 0.74 0.72 0.66 o -8 5 2 86.40 97.03 1.76 o -7 5 2 28.60 26.29 0.93 o -6 5 2 8.83 15.53 1.00 o -5 5 2 0.16 0.39 1.13 o -4 5 2 37.24 45.81 1.15 o -3 5 2 722.98 704.90 7.65 o -2 5 2 632.74 620.61 7.19 o -1 5 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