#------------------------------------------------------------------------------ #$Date: 2017-07-25 12:09:51 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199098 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/08/2020815.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_2020815 _cell_angle_alpha 90.000 _cell_angle_beta 114.524 _cell_angle_gamma 90.000 _cell_length_a 29.0091 _cell_length_b 7.7205 _cell_length_c 29.9984 _exptl_crystal_F_000 2328.00 _reflns_d_resolution_high 0.8413 _cod_data_source_file lf3050IIIasup2.hkl _cod_data_source_block IIIa _shelx_title ' 151111c in C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 375.80 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' 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 8 -6 0 338.58 279.73 60.81 o 10 -6 0 166.84 160.11 58.77 o 9 -5 0 224.18 159.11 48.64 o 11 -5 0 164.58 309.07 73.97 o 13 -5 0 1623.89 1811.73 204.01 o 15 -5 0 19.35 51.67 71.94 o 8 -4 0 38.23 68.90 28.37 o 10 -4 0 35.73 109.43 40.53 o 12 -4 0 394.86 356.80 76.02 o 14 -4 0 1416.18 1668.34 207.02 o 1 -3 0 7441.64 7175.38 169.50 o 9 -3 0 2344.77 2503.02 136.23 o 11 -3 0 630.31 473.55 76.05 o 19 -3 0 1239.49 1321.94 192.76 o 21 -3 0 35.96 73.96 56.74 o 0 -2 0 11623.82 12922.11 172.23 o 2 -2 0 9162.80 10124.52 322.15 o 4 -2 0 6541.06 5539.12 88.01 o 6 -2 0 1324.16 1351.25 33.53 o 8 -2 0 447.38 526.26 57.80 o 12 -2 0 1445.52 1700.62 204.07 o 20 -2 0 221.61 156.06 51.68 o 22 -2 0 323.46 433.62 38.18 o 24 -2 0 218.08 142.89 39.52 o 26 -2 0 70.42 69.91 28.37 o 28 -2 0 48.54 48.63 22.29 o 30 -2 0 3.27 -7.60 15.20 o 3 -1 0 1781.94 1462.43 32.66 o 9 -1 0 1622.97 1526.70 165.68 o 17 -1 0 199.90 214.84 53.71 o 19 -1 0 1032.64 1020.45 105.49 o 21 -1 0 333.11 388.40 44.58 o 23 -1 0 687.02 743.37 49.56 o 25 -1 0 85.09 89.17 27.36 o 27 -1 0 5.04 12.16 18.24 o 29 -1 0 21.31 10.13 16.21 o 31 -1 0 27.14 37.49 16.21 o 2 0 0 12843.92 14215.81 227.72 o 4 0 0 661.14 901.43 38.62 o 6 0 0 21811.54 21461.98 378.06 o 8 0 0 2343.49 2922.76 250.62 o 10 0 0 204.91 146.46 47.64 o 12 0 0 549.82 565.69 38.08 o 14 0 0 8470.92 9681.70 445.58 o 16 0 0 794.75 839.38 43.03 o 18 0 0 3030.48 2999.01 108.92 o 20 0 0 354.88 410.54 43.25 o 22 0 0 445.06 393.13 61.83 o 24 0 0 128.94 126.66 36.48 o 26 0 0 33.44 27.36 28.37 o 28 0 0 7.31 16.21 20.26 o 30 0 0 2.39 -8.61 17.22 o 1 1 0 33612.54 27815.94 249.28 o 3 1 0 1775.34 1492.36 36.80 o 5 1 0 64155.95 62024.15 539.26 o 7 1 0 3188.60 2364.31 35.40 o 9 1 0 1641.80 1684.48 38.39 o 11 1 0 12107.20 12416.04 236.06 o 13 1 0 5886.30 7095.87 118.93 o 15 1 0 2947.90 3116.48 79.99 o 17 1 0 201.07 210.45 22.78 o 19 1 0 1026.00 907.54 48.77 o 21 1 0 329.43 331.42 54.73 o 23 1 0 682.66 726.71 49.71 o 25 1 0 84.31 79.10 16.67 o 27 1 0 5.02 10.08 9.71 o 29 1 0 21.61 23.91 11.80 o 31 1 0 27.24 8.26 8.59 o 2 2 0 9206.56 10487.11 151.87 o 4 2 0 6503.27 5733.56 123.41 o 6 2 0 1301.33 1460.25 48.32 o 8 2 0 452.51 543.42 38.93 o 10 2 0 6876.00 7573.46 118.50 o 12 2 0 1442.77 1575.54 51.08 o 14 2 0 1736.90 1737.68 71.95 o 16 2 0 596.41 598.41 46.20 o 18 2 0 710.12 662.33 50.45 o 20 2 0 219.55 188.51 30.10 o 22 2 0 324.22 380.34 25.18 o 24 2 0 216.78 177.71 21.51 o 26 2 0 69.08 35.48 12.95 o 28 2 0 48.97 46.16 11.21 o 30 2 0 3.35 5.74 9.95 o 1 3 0 7428.24 7178.29 184.90 o 3 3 0 2166.57 2925.08 70.51 o 5 3 0 6348.30 6473.79 99.53 o 7 3 0 989.49 1022.26 36.97 o 9 3 0 2331.03 2528.70 54.54 o 11 3 0 626.61 491.18 36.38 o 13 3 0 717.12 795.12 48.93 o 15 3 0 533.26 531.62 40.29 o 17 3 0 1341.33 1410.97 74.85 o 19 3 0 1237.06 1251.76 74.57 o 21 3 0 37.11 7.03 8.20 o 23 3 0 400.77 487.57 40.37 o 25 3 0 67.32 63.65 13.13 o 27 3 0 17.33 20.84 11.80 o 29 3 0 36.83 35.48 10.14 o 0 4 0 34138.33 34318.70 631.42 o 2 4 0 11511.67 10982.72 204.47 o 4 4 0 527.94 706.37 41.94 o 6 4 0 2434.68 2146.77 138.25 o 8 4 0 37.56 60.73 12.44 o 10 4 0 35.95 65.33 13.20 o 12 4 0 398.41 451.64 39.34 o 14 4 0 1425.31 1474.61 74.92 o 16 4 0 232.53 230.58 31.83 o 18 4 0 1141.17 1022.01 39.81 o 20 4 0 171.66 194.61 22.47 o 22 4 0 82.43 22.69 23.07 o 24 4 0 63.52 76.83 21.13 o 26 4 0 2.38 6.59 11.93 o 28 4 0 3.65 6.69 8.76 o 1 5 0 98.22 91.56 20.74 o 3 5 0 30.28 17.96 11.68 o 5 5 0 8.23 3.22 14.27 o 7 5 0 475.67 411.58 38.34 o 9 5 0 225.58 200.87 28.56 o 11 5 0 161.31 154.03 39.52 o 13 5 0 1622.55 1623.95 118.75 o 15 5 0 19.98 29.25 8.70 o 17 5 0 551.79 576.52 33.11 o 19 5 0 17.01 18.53 9.60 o 21 5 0 127.11 116.89 25.43 o 23 5 0 76.22 56.94 18.26 o 25 5 0 10.65 18.24 12.16 o 0 6 0 49.76 67.89 28.37 o 2 6 0 220.96 205.91 30.71 o 4 6 0 63.94 57.49 20.41 o 6 6 0 525.70 433.70 43.26 o 8 6 0 340.51 378.61 40.78 o 10 6 0 168.82 135.53 17.07 o 12 6 0 815.68 791.20 43.56 o 14 6 0 66.68 40.34 24.88 o 16 6 0 109.00 141.27 16.66 o 18 6 0 83.39 102.52 13.10 o 20 6 0 31.81 45.55 11.60 o 22 6 0 65.05 106.88 14.44 o 1 7 0 164.35 206.18 24.86 o 3 7 0 82.12 54.38 10.74 o 5 7 0 392.74 363.48 30.13 o 7 7 0 27.89 22.72 11.86 o 9 7 0 41.32 42.42 12.49 o 11 7 0 226.06 184.06 22.16 o 13 7 0 14.53 17.52 9.68 o 15 7 0 70.98 89.18 13.81 o 17 7 0 35.37 37.18 8.97 o 19 7 0 15.72 51.24 16.38 o 0 8 0 71.07 14.19 15.20 o 2 8 0 2.30 12.74 8.16 o 4 8 0 20.04 27.57 10.89 o 6 8 0 16.69 32.30 10.07 o 8 8 0 120.01 162.91 22.08 o 10 8 0 32.28 37.32 10.97 o 12 8 0 74.67 69.44 12.72 o 14 8 0 156.85 197.76 17.39 o 1 9 0 4.60 24.32 11.09 o 3 9 0 10.54 27.00 12.12 o 5 9 0 48.70 51.77 12.44 o -12 -6 1 430.69 635.54 123.66 o -10 -6 1 124.31 115.52 55.73 o -8 -6 1 358.35 304.07 63.85 o 8 -6 1 1055.98 806.39 102.45 o 10 -6 1 2034.41 1914.01 178.71 o -15 -5 1 374.14 268.60 105.41 o -13 -5 1 1443.86 1678.44 191.79 o -11 -5 1 130.75 126.66 52.69 o 9 -5 1 99.33 113.49 38.50 o 11 -5 1 1023.20 1276.01 138.96 o 13 -5 1 937.43 1209.94 170.39 o 15 -5 1 117.68 116.53 87.14 o -16 -4 1 65.73 84.10 70.93 o -14 -4 1 1284.40 1319.06 178.58 o -12 -4 1 476.98 564.65 94.28 o -10 -4 1 119.06 121.60 39.52 o 8 -4 1 195.39 155.05 38.51 o 10 -4 1 72.66 57.75 36.48 o 12 -4 1 820.37 998.93 128.80 o 14 -4 1 749.70 758.49 147.03 o -21 -3 1 208.85 242.20 78.03 o -19 -3 1 1041.51 1227.33 191.71 o -15 -3 1 29.24 -6.08 63.83 o -13 -3 1 1288.18 1457.31 172.52 o -11 -3 1 1145.14 1395.30 127.86 o -9 -3 1 501.30 586.04 64.89 o -3 -3 1 8549.45 8422.70 181.09 o -1 -3 1 675.43 794.82 32.58 o 1 -3 1 17140.67 17293.61 327.12 o 9 -3 1 646.69 645.99 70.99 o 13 -3 1 1137.75 1216.51 172.48 o 19 -3 1 258.59 284.78 95.26 o 21 -3 1 611.93 405.53 61.84 o -30 -2 1 16.05 -8.61 17.22 o -28 -2 1 16.06 -7.09 14.18 o -26 -2 1 42.47 66.87 28.37 o -24 -2 1 15.61 -8.61 17.22 o -22 -2 1 337.83 366.57 37.13 o -10 -2 1 562.95 664.24 86.20 o -8 -2 1 8763.68 8221.97 240.97 o -6 -2 1 4065.24 3028.19 69.50 o -4 -2 1 383.01 439.11 33.47 o -2 -2 1 5249.02 3284.72 78.59 o 0 -2 1 16543.40 14240.32 201.03 o 4 -2 1 5339.56 4513.31 71.33 o 6 -2 1 7380.78 7793.79 199.50 o 8 -2 1 367.64 318.34 46.64 o 16 -2 1 174.01 140.86 79.04 o 18 -2 1 309.25 487.50 99.32 o 20 -2 1 421.19 478.22 130.25 o 22 -2 1 114.95 100.11 28.23 o 24 -2 1 144.69 90.18 33.44 o 26 -2 1 22.11 35.46 24.32 o 28 -2 1 21.94 43.57 20.26 o -31 -1 1 17.02 35.46 19.25 o -29 -1 1 1.86 -6.08 15.20 o -27 -1 1 30.68 5.07 15.20 o -25 -1 1 131.17 110.45 35.47 o -23 -1 1 215.81 236.36 29.47 o -21 -1 1 213.37 266.91 57.26 o -19 -1 1 865.44 1260.63 119.67 o -11 -1 1 3500.26 3730.82 117.23 o -5 -1 1 24757.82 26212.93 390.72 o -1 -1 1 17376.22 14678.78 170.47 o 7 -1 1 709.91 833.17 53.79 o 13 -1 1 6455.46 5933.48 331.34 o 15 -1 1 1569.14 1999.03 165.49 o 17 -1 1 362.19 338.54 62.84 o 19 -1 1 293.26 257.59 34.77 o 21 -1 1 222.10 228.06 33.47 o 23 -1 1 634.57 634.09 46.31 o 25 -1 1 114.44 155.03 43.57 o 27 -1 1 9.52 6.08 16.21 o 29 -1 1 9.99 1.01 16.21 o -30 0 1 7.47 22.29 17.22 o -28 0 1 94.75 80.05 30.40 o -26 0 1 18.19 5.07 17.22 o -24 0 1 233.48 166.89 29.93 o -22 0 1 549.20 445.65 59.81 o -20 0 1 312.46 386.49 45.10 o -18 0 1 4474.80 4473.83 109.03 o -16 0 1 4789.35 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22726.00 502.05 o 5 3 1 714.46 764.88 26.15 o 7 3 1 330.81 275.48 23.36 o 9 3 1 649.86 668.36 27.75 o 11 3 1 988.54 715.89 35.99 o 13 3 1 1138.99 1129.76 49.14 o 15 3 1 1984.33 2056.78 71.38 o 17 3 1 452.14 542.80 47.16 o 19 3 1 262.09 198.78 31.84 o 21 3 1 609.73 508.23 31.93 o 23 3 1 24.55 22.04 12.84 o 25 3 1 112.75 80.96 15.06 o 27 3 1 45.91 49.99 13.45 o 29 3 1 38.18 55.20 11.27 o -28 4 1 0.33 6.08 9.49 o -26 4 1 5.39 7.09 12.18 o -24 4 1 53.38 36.71 15.71 o -22 4 1 66.07 83.49 23.30 o -20 4 1 231.50 297.00 27.59 o -18 4 1 227.59 192.25 21.48 o -16 4 1 65.89 78.82 16.26 o -14 4 1 1286.05 1221.58 76.10 o -12 4 1 479.24 429.55 37.63 o -10 4 1 122.30 135.64 16.78 o -8 4 1 250.61 204.97 19.51 o -6 4 1 3045.03 2828.43 127.69 o -4 4 1 6874.88 6874.13 144.69 o -2 4 1 18076.01 20671.50 301.78 o 0 4 1 6796.77 7233.61 148.33 o 2 4 1 4695.21 5239.97 122.22 o 4 4 1 1270.54 1343.50 103.02 o 6 4 1 4319.87 4163.21 243.57 o 8 4 1 192.66 164.10 23.61 o 10 4 1 70.58 42.74 18.67 o 12 4 1 812.05 848.04 44.75 o 14 4 1 744.10 757.04 55.20 o 16 4 1 1218.52 1214.96 74.25 o 18 4 1 271.54 337.21 23.11 o 20 4 1 309.22 301.03 32.55 o 22 4 1 5.32 -3.57 9.19 o 24 4 1 34.61 32.93 17.91 o 26 4 1 26.98 15.28 8.76 o -25 5 1 7.88 17.95 12.66 o -23 5 1 274.38 295.29 36.06 o -21 5 1 97.12 119.48 25.76 o -19 5 1 69.02 69.60 12.49 o -17 5 1 63.46 69.73 12.74 o -15 5 1 380.11 433.08 28.92 o -13 5 1 1444.14 1469.40 110.61 o -11 5 1 132.28 94.24 28.37 o -9 5 1 539.15 682.85 49.79 o -7 5 1 993.21 833.23 80.13 o -5 5 1 61.05 30.05 14.57 o -3 5 1 144.58 185.12 26.48 o -1 5 1 611.83 777.20 51.26 o 1 5 1 240.30 249.80 29.02 o 3 5 1 187.23 109.39 21.78 o 5 5 1 746.06 577.00 45.16 o 7 5 1 621.19 587.05 45.88 o 9 5 1 99.19 124.26 22.56 o 11 5 1 1020.50 983.89 90.27 o 13 5 1 934.34 853.95 88.24 o 15 5 1 116.99 82.85 10.16 o 17 5 1 40.78 44.21 12.05 o 19 5 1 56.32 23.34 8.81 o 21 5 1 331.12 308.54 38.68 o 23 5 1 115.70 123.09 24.71 o 25 5 1 31.04 79.12 18.46 o -24 6 1 31.19 37.50 9.34 o -22 6 1 65.78 126.84 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