#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:42:43 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181874 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/04/2020434.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2020434 _cell_angle_alpha 77.650 _cell_angle_beta 83.824 _cell_angle_gamma 70.284 _cell_length_a 9.4131 _cell_length_b 9.9334 _cell_length_c 13.0829 _exptl_crystal_F_000 564.00 _reflns_d_resolution_high 0.8001 _cod_data_source_file fm3038Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CF solution in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 147.77 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -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 2 0 0 7131.25 7159.03 69.89 o 3 0 0 1408.45 1450.14 14.38 o 4 0 0 454.04 482.94 12.19 o 5 0 0 16.09 14.43 2.43 o 6 0 0 1761.84 1689.52 71.39 o 7 0 0 222.46 314.38 28.61 o 8 0 0 2069.32 2056.37 79.27 o 9 0 0 24.72 30.39 12.26 o 10 0 0 9.96 9.58 8.50 o 11 0 0 0.49 23.17 12.47 o -10 1 0 59.94 75.45 19.20 o -9 1 0 40.98 37.38 12.63 o -8 1 0 0.68 -2.18 5.22 o -7 1 0 1795.26 1811.06 69.42 o -6 1 0 1264.84 1208.34 30.29 o -5 1 0 1283.91 1271.12 18.11 o -4 1 0 3.61 3.21 1.24 o -3 1 0 1272.65 1439.25 20.38 o -2 1 0 810.17 898.62 11.69 o -1 1 0 11460.83 11713.18 55.77 o 2 1 0 1471.82 1455.51 17.72 o 3 1 0 3900.93 3876.04 24.95 o 4 1 0 511.40 562.16 9.99 o 5 1 0 525.56 593.16 14.87 o 6 1 0 558.05 544.63 14.13 o 7 1 0 1554.84 1451.31 59.61 o 8 1 0 57.14 55.12 13.31 o 9 1 0 115.56 115.97 20.84 o 10 1 0 227.85 218.62 30.20 o 11 1 0 309.05 329.41 38.84 o -10 2 0 38.30 16.18 13.09 o -9 2 0 316.75 386.03 38.56 o -8 2 0 177.61 219.86 27.93 o -7 2 0 25.63 36.07 11.36 o -6 2 0 747.53 759.49 24.00 o -5 2 0 930.72 938.10 18.90 o -4 2 0 5696.54 5743.24 38.38 o -3 2 0 2745.41 2650.88 34.49 o -2 2 0 2024.95 2082.24 39.92 o -1 2 0 423.28 414.16 9.07 o 0 2 0 9214.67 8900.08 44.82 o 1 2 0 322.78 335.00 15.48 o 2 2 0 9110.12 9415.41 80.64 o 3 2 0 438.79 436.53 12.35 o 4 2 0 6125.62 6131.18 50.45 o 5 2 0 2772.38 2906.53 29.10 o 6 2 0 2.04 0.43 1.84 o 7 2 0 4.68 1.30 1.98 o 8 2 0 231.14 192.15 23.76 o 9 2 0 51.06 75.98 16.82 o 10 2 0 267.58 307.75 35.06 o 11 2 0 105.95 131.89 26.05 o -9 3 0 197.46 212.71 30.10 o -8 3 0 798.20 788.45 52.82 o -7 3 0 101.76 66.86 15.15 o -6 3 0 1181.27 1190.25 33.88 o -5 3 0 446.08 422.23 14.80 o -4 3 0 2034.91 2011.42 64.32 o -3 3 0 5156.08 5514.30 160.42 o -2 3 0 4646.11 4847.97 70.47 o -1 3 0 2304.32 2365.63 29.58 o 0 3 0 40.97 48.87 8.50 o 1 3 0 131.34 115.30 6.23 o 2 3 0 1783.06 1844.56 45.12 o 3 3 0 7566.31 7633.07 63.77 o 4 3 0 1205.95 1239.28 25.39 o 5 3 0 4422.00 4497.54 42.88 o 6 3 0 915.59 937.07 19.85 o 7 3 0 602.53 609.50 15.66 o 8 3 0 36.16 29.07 6.05 o 9 3 0 76.83 92.01 18.49 o 10 3 0 402.43 476.14 42.72 o 11 3 0 343.55 413.48 42.74 o -9 4 0 1041.39 1019.59 66.07 o -8 4 0 69.83 56.44 15.36 o -7 4 0 429.31 406.75 36.95 o -6 4 0 9.97 11.45 4.81 o -5 4 0 178.22 186.95 14.85 o -4 4 0 852.60 913.07 29.99 o -3 4 0 1159.05 1185.57 62.69 o -2 4 0 6617.61 6847.38 43.90 o -1 4 0 1129.34 1083.54 27.43 o 0 4 0 31.82 25.29 3.07 o 1 4 0 47.20 59.42 5.25 o 2 4 0 93.17 70.79 10.56 o 3 4 0 1894.74 2122.96 55.67 o 4 4 0 2849.95 2712.27 62.44 o 5 4 0 119.36 117.92 13.15 o 6 4 0 2193.74 2208.54 34.59 o 7 4 0 843.26 857.26 26.71 o 8 4 0 466.30 456.41 21.15 o 9 4 0 248.70 212.47 27.08 o 10 4 0 33.22 44.64 14.35 o 11 4 0 229.47 200.64 30.22 o -8 5 0 623.56 698.56 53.36 o -7 5 0 127.73 153.22 23.28 o -6 5 0 1067.16 1098.21 65.60 o -5 5 0 439.71 428.25 29.28 o -4 5 0 110.84 117.10 8.10 o -3 5 0 1867.57 1940.23 27.55 o -2 5 0 1365.13 1389.12 30.35 o -1 5 0 1249.38 1161.96 27.32 o 0 5 0 2747.38 2750.52 39.05 o 1 5 0 1026.62 957.34 43.48 o 2 5 0 1264.98 1093.82 33.58 o 3 5 0 21.59 36.82 8.95 o 4 5 0 45.28 56.28 10.66 o 5 5 0 2043.29 2106.46 62.13 o 6 5 0 3.35 -0.54 2.66 o 7 5 0 249.95 239.98 17.04 o 8 5 0 219.06 214.60 38.43 o 9 5 0 267.53 225.68 28.30 o 10 5 0 57.26 65.74 16.48 o 11 5 0 70.46 74.94 18.63 o -7 6 0 612.54 626.22 49.49 o -6 6 0 74.77 110.35 20.31 o -5 6 0 444.29 436.20 25.69 o -4 6 0 1.19 -4.31 4.31 o -3 6 0 2.10 5.28 4.06 o -2 6 0 568.44 607.35 25.59 o -1 6 0 1239.98 1336.33 27.39 o 0 6 0 77.97 101.84 37.10 o 1 6 0 458.11 367.29 29.92 o 2 6 0 1321.58 1227.32 29.00 o 3 6 0 192.43 204.55 22.00 o 4 6 0 125.49 81.04 14.19 o 5 6 0 46.72 47.79 10.71 o 6 6 0 616.49 689.86 39.30 o 7 6 0 173.53 183.57 29.12 o 8 6 0 1811.00 1750.70 48.99 o 9 6 0 144.57 143.16 14.47 o 10 6 0 63.95 50.50 15.22 o 11 6 0 4.33 -3.69 7.44 o -6 7 0 359.02 361.08 37.19 o -5 7 0 467.31 481.66 28.65 o -4 7 0 1325.43 1381.32 46.60 o -3 7 0 108.38 103.50 12.52 o -2 7 0 2.18 5.94 3.04 o -1 7 0 461.26 477.44 17.58 o 0 7 0 1243.61 1266.02 40.25 o 1 7 0 2217.02 2207.78 62.06 o 2 7 0 1029.83 900.67 50.45 o 3 7 0 3140.97 3007.87 91.96 o 4 7 0 274.56 239.65 26.20 o 5 7 0 82.99 82.78 15.41 o 6 7 0 201.43 182.11 22.51 o 7 7 0 35.01 51.88 12.86 o 8 7 0 534.64 532.39 41.77 o 9 7 0 963.20 942.63 46.70 o 10 7 0 39.73 34.02 13.43 o 11 7 0 93.06 88.53 20.99 o -5 8 0 352.99 331.44 25.34 o -4 8 0 94.87 87.05 13.48 o -3 8 0 337.10 266.26 31.93 o -2 8 0 44.40 40.39 7.42 o -1 8 0 533.43 505.79 32.77 o 0 8 0 214.60 207.70 42.11 o 1 8 0 29.12 22.21 6.49 o 2 8 0 1799.99 1736.97 47.11 o 3 8 0 1051.47 916.12 55.29 o 4 8 0 1292.09 1345.40 66.59 o 5 8 0 107.08 107.93 19.35 o 6 8 0 261.85 258.27 29.31 o 7 8 0 106.88 91.87 17.34 o 8 8 0 118.85 136.25 15.22 o 9 8 0 245.85 218.95 30.38 o 10 8 0 358.16 373.83 40.23 o -4 9 0 399.82 447.38 45.35 o -3 9 0 328.00 329.22 38.73 o -2 9 0 908.71 932.55 63.39 o -1 9 0 194.24 187.02 19.10 o 0 9 0 117.44 127.79 15.61 o 1 9 0 324.16 293.73 22.14 o 2 9 0 995.14 953.47 37.76 o 3 9 0 599.58 565.12 45.85 o 4 9 0 65.16 66.64 16.35 o 5 9 0 1338.43 1321.35 71.13 o 6 9 0 16.02 36.74 13.44 o 7 9 0 579.48 529.36 44.55 o 8 9 0 25.14 11.58 8.57 o 9 9 0 17.63 49.39 10.85 o 10 9 0 4.59 12.30 9.22 o -3 10 0 168.02 150.50 27.82 o -2 10 0 63.64 40.39 16.07 o -1 10 0 379.05 323.40 40.05 o 0 10 0 285.94 269.44 23.48 o 1 10 0 243.24 273.33 22.79 o 2 10 0 103.78 105.33 20.68 o 3 10 0 19.92 4.47 4.73 o 4 10 0 131.12 143.55 25.59 o 5 10 0 125.98 110.33 22.54 o 6 10 0 852.48 915.73 63.32 o 7 10 0 57.92 39.33 14.37 o 8 10 0 133.32 121.51 23.81 o 9 10 0 240.39 216.38 21.98 o -1 11 0 246.40 211.68 35.06 o 0 11 0 805.24 836.62 43.64 o 1 11 0 278.82 352.69 27.48 o 2 11 0 358.17 396.99 28.18 o 3 11 0 0.54 -3.52 8.49 o 4 11 0 39.02 29.31 13.28 o 5 11 0 9.13 23.38 13.46 o 6 11 0 6.31 -9.09 9.09 o 7 11 0 196.33 193.73 31.19 o 8 11 0 25.75 15.27 10.13 o 3 12 0 313.56 286.77 41.04 o 4 12 0 37.50 33.47 16.56 o 5 12 0 296.31 351.84 45.28 o -7 -11 1 2.58 5.66 8.33 o -6 -11 1 50.33 81.44 21.40 o -5 -11 1 284.21 275.48 37.77 o -4 -11 1 142.54 138.83 27.67 o -3 -11 1 294.98 301.36 40.38 o -2 -11 1 51.37 69.67 20.84 o -1 -11 1 269.09 254.17 37.34 o 0 -11 1 56.35 24.52 12.94 o -9 -10 1 12.53 1.48 6.57 o -8 -10 1 225.14 234.58 32.58 o -7 -10 1 125.09 55.78 16.51 o -6 -10 1 115.11 162.95 28.04 o -5 -10 1 671.89 766.86 58.70 o -4 -10 1 9.60 4.99 9.86 o -3 -10 1 358.46 386.55 42.45 o -2 -10 1 310.42 334.32 24.09 o -1 -10 1 245.71 210.60 20.06 o 0 -10 1 216.72 270.33 36.30 o 1 -10 1 0.33 8.07 8.75 o 2 -10 1 14.45 6.14 7.41 o -10 -9 1 0.81 -6.61 8.30 o -9 -9 1 54.38 76.79 18.17 o -8 -9 1 9.30 -8.92 8.92 o -7 -9 1 289.17 309.38 34.49 o -6 -9 1 419.81 356.57 37.34 o -5 -9 1 551.61 588.49 47.80 o -4 -9 1 563.31 574.04 47.56 o -3 -9 1 199.11 190.15 16.17 o -2 -9 1 45.20 41.82 19.00 o -1 -9 1 16.49 12.94 17.58 o 0 -9 1 616.01 597.12 32.16 o 1 -9 1 328.41 315.41 37.38 o 2 -9 1 35.77 22.40 10.75 o 3 -9 1 4.38 -7.85 8.11 o 4 -9 1 436.90 431.68 45.21 o -10 -8 1 26.80 30.03 13.19 o -9 -8 1 1.99 -8.46 8.46 o -8 -8 1 73.65 77.26 11.53 o -7 -8 1 7.82 7.30 7.15 o -6 -8 1 1037.22 1042.49 58.86 o -5 -8 1 146.78 183.79 25.23 o -4 -8 1 1498.73 1500.42 71.21 o -3 -8 1 167.68 151.87 23.10 o -2 -8 1 474.17 452.03 23.89 o -1 -8 1 358.70 362.85 22.37 o 0 -8 1 848.99 852.63 44.15 o 1 -8 1 102.35 93.84 19.90 o 2 -8 1 408.98 379.57 38.58 o 3 -8 1 89.73 61.13 15.95 o 4 -8 1 2.22 1.34 5.14 o 5 -8 1 1.41 0.83 6.06 o -11 -7 1 167.94 184.25 28.83 o -10 -7 1 75.08 80.56 18.97 o -9 -7 1 191.23 201.22 18.16 o -8 -7 1 22.31 32.63 7.39 o -7 -7 1 120.61 127.52 18.84 o -6 -7 1 32.53 31.66 11.15 o -5 -7 1 2346.59 2205.97 78.73 o -4 -7 1 27.90 24.14 10.11 o -3 -7 1 2641.65 2730.25 50.50 o -2 -7 1 432.67 490.11 38.19 o -1 -7 1 270.18 269.84 28.46 o 0 -7 1 1230.37 1192.09 38.87 o 1 -7 1 345.64 340.63 15.78 o 2 -7 1 1775.20 1755.86 39.95 o 3 -7 1 319.13 358.57 24.31 o 4 -7 1 66.67 66.74 11.13 o 5 -7 1 81.99 83.59 18.95 o 6 -7 1 229.05 276.48 32.80 o -11 -6 1 1.40 -11.64 11.64 o -10 -6 1 83.73 70.54 17.83 o -9 -6 1 10.96 14.59 9.86 o -8 -6 1 3.33 5.62 6.32 o -7 -6 1 236.46 254.50 17.65 o -6 -6 1 1327.00 1411.53 56.90 o -5 -6 1 167.20 192.07 21.32 o -4 -6 1 1320.36 1281.44 54.92 o -3 -6 1 316.80 285.42 26.36 o -2 -6 1 2297.30 2279.74 30.75 o -1 -6 1 647.81 679.93 13.90 o 0 -6 1 34.66 19.08 7.11 o 1 -6 1 740.56 785.53 20.03 o 2 -6 1 710.07 680.58 30.53 o 3 -6 1 18.07 22.06 7.02 o 4 -6 1 293.26 283.44 20.05 o 5 -6 1 228.28 228.37 19.02 o 6 -6 1 128.98 110.42 20.19 o 7 -6 1 42.51 52.16 15.73 o -11 -5 1 391.37 454.49 45.05 o -10 -5 1 144.98 143.27 24.10 o -9 -5 1 396.18 409.09 37.77 o -8 -5 1 1649.48 1664.25 44.32 o -7 -5 1 596.54 559.00 23.94 o -6 -5 1 317.95 320.88 17.93 o -5 -5 1 206.03 238.15 21.16 o -4 -5 1 445.89 474.92 30.13 o -3 -5 1 1878.60 1808.10 59.07 o -2 -5 1 456.70 462.30 30.46 o -1 -5 1 4767.78 4997.91 137.91 o 0 -5 1 1223.50 1227.84 33.23 o 1 -5 1 294.58 295.80 14.30 o 2 -5 1 584.03 524.61 66.89 o 3 -5 1 25.76 11.57 3.10 o 4 -5 1 752.81 700.14 29.15 o 5 -5 1 1766.37 1754.36 48.20 o 6 -5 1 13.49 21.70 6.22 o 7 -5 1 236.83 242.62 29.56 o 8 -5 1 30.99 31.28 11.05 o -11 -4 1 45.86 71.34 18.83 o -10 -4 1 703.55 789.00 55.15 o -9 -4 1 561.16 533.99 42.35 o -8 -4 1 1489.60 1448.41 46.52 o -7 -4 1 34.98 27.39 5.43 o -6 -4 1 619.06 586.48 23.52 o -5 -4 1 482.90 476.51 19.44 o -4 -4 1 193.96 194.78 17.00 o -3 -4 1 193.16 193.48 17.19 o -2 -4 1 4111.77 4030.65 78.15 o -1 -4 1 1004.65 1065.77 16.50 o 0 -4 1 2353.96 2398.60 25.54 o 1 -4 1 900.22 913.27 20.94 o 2 -4 1 2354.72 2536.97 60.52 o 3 -4 1 2071.68 2027.50 43.05 o 4 -4 1 714.11 687.47 26.54 o 5 -4 1 1337.40 1303.74 38.51 o 6 -4 1 112.49 101.96 11.51 o 7 -4 1 327.88 371.02 35.17 o 8 -4 1 141.35 146.28 24.16 o 9 -4 1 16.02 15.43 8.34 o -11 -3 1 1.34 4.79 8.57 o -10 -3 1 6.09 2.19 7.08 o -9 -3 1 533.27 572.39 43.64 o -8 -3 1 318.65 331.51 30.96 o -7 -3 1 815.19 783.20 16.28 o -6 -3 1 2234.06 2249.69 29.52 o -5 -3 1 426.42 420.60 12.53 o -4 -3 1 1489.72 1582.86 24.12 o -3 -3 1 768.53 823.71 20.93 o -2 -3 1 679.82 683.28 27.94 o -1 -3 1 8.54 10.77 4.27 o 0 -3 1 532.28 548.47 14.14 o 1 -3 1 6071.56 6347.64 57.56 o 2 -3 1 925.57 977.33 25.18 o 3 -3 1 39.61 50.06 11.42 o 4 -3 1 82.37 61.29 10.77 o 5 -3 1 11.67 8.60 6.14 o 6 -3 1 39.73 48.55 12.20 o 7 -3 1 362.72 359.15 33.55 o 8 -3 1 197.73 188.99 26.63 o 9 -3 1 297.23 282.46 34.22 o -11 -2 1 254.82 263.27 34.24 o -10 -2 1 78.36 84.98 19.28 o -9 -2 1 19.03 20.08 10.99 o -8 -2 1 1311.01 1389.23 62.65 o -7 -2 1 413.20 368.13 12.02 o -6 -2 1 1599.55 1586.43 33.33 o -5 -2 1 2217.33 2254.72 23.60 o -4 -2 1 388.76 342.91 14.07 o -3 -2 1 11289.53 11531.21 53.69 o -2 -2 1 21.45 21.37 4.28 o -1 -2 1 4773.55 4881.17 62.16 o 0 -2 1 935.22 937.46 17.79 o 1 -2 1 2531.59 2437.48 25.86 o 2 -2 1 5321.75 5347.37 36.96 o 3 -2 1 11.76 6.01 1.68 o 4 -2 1 592.30 626.06 16.15 o 5 -2 1 2230.62 2185.75 31.59 o 6 -2 1 1397.03 1362.64 25.86 o 7 -2 1 802.11 904.09 51.02 o 8 -2 1 229.65 242.67 29.15 o 9 -2 1 484.36 541.17 45.93 o 10 -2 1 312.68 388.99 42.09 o -11 -1 1 221.95 191.59 29.83 o -10 -1 1 281.57 279.07 33.58 o -9 -1 1 219.37 186.80 25.46 o -8 -1 1 304.59 307.91 30.32 o -7 -1 1 1318.15 1319.70 56.71 o -6 -1 1 438.67 452.79 30.62 o -5 -1 1 978.47 1014.82 40.95 o -4 -1 1 3101.18 2947.96 36.21 o -3 -1 1 335.91 385.92 8.71 o -2 -1 1 10670.48 10619.14 39.73 o -1 -1 1 509.90 420.02 13.23 o 0 -1 1 9.46 11.54 2.00 o 1 -1 1 90.04 79.37 4.61 o 2 -1 1 186.57 188.54 6.55 o 3 -1 1 8.20 11.10 2.49 o 4 -1 1 517.96 576.79 17.13 o 5 -1 1 125.06 111.12 6.98 o 6 -1 1 1002.17 1030.11 19.89 o 7 -1 1 414.90 416.78 17.35 o 8 -1 1 777.90 811.55 50.68 o 9 -1 1 250.97 205.06 27.98 o 10 -1 1 677.76 773.41 57.17 o -11 0 1 319.38 371.52 41.49 o -10 0 1 190.51 159.19 25.71 o -9 0 1 175.77 226.99 28.77 o -8 0 1 160.77 134.01 20.54 o -7 0 1 1405.31 1392.44 59.33 o -6 0 1 1472.39 1450.01 55.24 o -5 0 1 0.21 1.21 3.54 o -4 0 1 227.68 296.40 20.03 o -3 0 1 3566.06 3615.18 41.66 o -2 0 1 5586.00 5728.03 54.65 o 2 0 1 4555.40 4503.00 106.30 o 3 0 1 1485.64 1542.31 18.01 o 4 0 1 1550.07 1509.01 16.28 o 5 0 1 546.18 587.77 11.06 o 6 0 1 523.75 528.56 12.97 o 7 0 1 357.24 367.59 14.15 o 8 0 1 14.04 7.54 7.70 o 9 0 1 429.42 417.32 38.86 o 10 0 1 201.66 204.66 28.99 o 11 0 1 259.79 160.24 27.98 o -10 1 1 197.41 229.32 31.33 o -9 1 1 402.99 468.30 41.43 o -8 1 1 1312.59 1348.39 64.80 o -7 1 1 123.51 96.74 16.95 o -6 1 1 31.29 24.68 7.99 o -5 1 1 1434.24 1306.31 42.43 o -4 1 1 1935.11 2233.41 27.50 o -3 1 1 6058.54 6159.80 30.40 o -2 1 1 10488.57 10668.02 41.31 o -1 1 1 571.30 506.33 10.62 o 2 1 1 880.40 817.90 15.31 o 3 1 1 1511.02 1552.97 18.81 o 4 1 1 1657.56 1579.46 21.92 o 5 1 1 1623.81 1467.24 21.21 o 6 1 1 204.11 220.54 11.03 o 7 1 1 726.88 711.42 11.93 o 8 1 1 67.62 74.12 15.92 o 9 1 1 9.78 1.10 6.04 o 10 1 1 741.09 734.91 53.72 o 11 1 1 51.67 72.45 18.77 o -10 2 1 503.32 632.20 52.43 o -9 2 1 277.39 263.49 32.19 o -8 2 1 196.15 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