#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:26:34 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181864 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/94/2019447.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_2019447 _cell_angle_alpha 90.000 _cell_angle_beta 91.988 _cell_angle_gamma 90.000 _cell_length_a 11.9280 _cell_length_b 18.1920 _cell_length_c 19.0260 _exptl_crystal_F_000 2088.00 _reflns_d_resolution_high 0.7793 _cod_data_source_file fg33171sup2.hkl _cod_data_source_block 1 #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 539.31 _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+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 2 0 0 130044.28 116088.91 8747.89 o 4 0 0 2926.90 2896.66 63.85 o 6 0 0 55333.81 56540.75 959.42 o 8 0 0 313.15 211.84 48.27 o 10 0 0 253.43 339.83 68.41 o 12 0 0 1867.64 1664.10 121.92 o 14 0 0 98.95 34.75 82.47 o 1 1 0 12940.47 10233.65 334.31 o 3 1 0 47.59 38.29 6.26 o 5 1 0 79.27 117.31 17.64 o 7 1 0 26385.55 24342.43 304.86 o 9 1 0 5235.02 4920.96 135.85 o 11 1 0 778.90 682.27 66.70 o 13 1 0 2421.50 2327.14 105.03 o 15 1 0 67.45 61.59 69.76 o 0 2 0 30498.82 26568.18 646.55 o 2 2 0 22905.10 23270.18 399.76 o 4 2 0 1035.48 745.93 30.71 o 6 2 0 87.05 111.85 18.89 o 8 2 0 1236.79 1150.68 43.03 o 10 2 0 418.07 417.90 50.01 o 12 2 0 101.06 159.96 52.16 o 14 2 0 15.57 -58.98 58.98 o 1 3 0 2767.07 2650.55 45.80 o 3 3 0 5993.61 6541.75 152.95 o 5 3 0 10.73 32.17 18.96 o 7 3 0 8510.50 8706.25 147.90 o 9 3 0 695.62 665.31 48.82 o 11 3 0 3347.64 3399.26 114.73 o 13 3 0 2055.43 2181.97 101.32 o 15 3 0 21.60 -13.09 66.78 o 2 4 0 13749.95 16403.18 236.20 o 4 4 0 18873.65 17630.19 343.00 o 6 4 0 51971.41 50953.20 1067.75 o 8 4 0 2205.54 2025.75 59.17 o 10 4 0 6935.46 7238.68 237.49 o 12 4 0 1978.80 1793.56 87.54 o 14 4 0 0.24 33.23 60.14 o 1 5 0 65554.88 62894.75 1515.42 o 3 5 0 38117.20 39247.11 684.23 o 5 5 0 1780.12 1974.48 62.18 o 7 5 0 14875.16 14604.42 283.25 o 9 5 0 119.62 171.33 34.01 o 11 5 0 511.72 492.44 61.26 o 13 5 0 2103.86 2203.94 102.54 o 0 6 0 3771.28 4306.85 137.64 o 2 6 0 4619.82 5517.49 94.29 o 4 6 0 3806.84 4166.49 66.95 o 6 6 0 4152.30 4255.01 196.12 o 8 6 0 894.83 1056.47 55.89 o 10 6 0 65.06 123.81 44.33 o 12 6 0 947.99 1025.70 123.16 o 14 6 0 61.58 -20.24 60.72 o 1 7 0 22.28 62.64 19.39 o 3 7 0 9194.73 9719.11 154.27 o 5 7 0 1872.09 1816.69 40.98 o 7 7 0 7348.84 8059.53 178.88 o 9 7 0 235.37 306.22 37.03 o 11 7 0 2050.59 2022.22 101.51 o 13 7 0 194.77 192.59 61.38 o 0 8 0 42268.09 38852.88 698.57 o 2 8 0 7045.62 7622.84 128.72 o 4 8 0 11316.86 10398.03 147.53 o 6 8 0 16632.98 15809.26 256.75 o 8 8 0 136.84 157.10 44.00 o 10 8 0 6182.35 6701.91 173.84 o 12 8 0 1564.60 1795.50 91.58 o 14 8 0 207.38 187.52 67.97 o 1 9 0 1786.54 1766.72 89.72 o 3 9 0 25622.01 26126.69 383.29 o 5 9 0 7.24 -15.87 15.87 o 7 9 0 4486.84 4301.09 99.99 o 9 9 0 5167.01 4580.16 109.84 o 11 9 0 895.87 966.81 58.07 o 13 9 0 750.46 1009.87 136.91 o 0 10 0 15.34 44.41 31.72 o 2 10 0 1231.37 1286.69 69.71 o 4 10 0 258.52 220.04 22.73 o 6 10 0 2770.22 2833.13 77.21 o 8 10 0 755.59 845.42 49.22 o 10 10 0 577.77 846.78 103.38 o 12 10 0 316.48 403.31 58.97 o 1 11 0 1918.82 1879.38 56.60 o 3 11 0 205.35 293.15 84.70 o 5 11 0 4054.37 4095.69 95.59 o 7 11 0 181.99 249.03 37.41 o 9 11 0 2.58 -0.73 37.29 o 11 11 0 1419.42 1201.80 57.64 o 13 11 0 162.83 59.28 58.11 o 0 12 0 29124.60 29406.49 766.26 o 2 12 0 8559.90 9026.89 291.28 o 4 12 0 8696.49 8187.02 148.59 o 6 12 0 10396.29 10874.70 198.81 o 8 12 0 704.69 696.59 54.91 o 10 12 0 658.17 722.54 87.67 o 12 12 0 0.33 -50.20 50.20 o 1 13 0 1767.82 1862.57 60.47 o 3 13 0 8821.95 9439.60 147.95 o 5 13 0 0.40 -0.97 29.57 o 7 13 0 568.89 719.73 73.81 o 9 13 0 2294.11 2179.95 80.04 o 11 13 0 51.26 63.15 48.33 o 0 14 0 2254.25 1865.73 110.33 o 4 14 0 2177.90 2100.05 67.08 o 6 14 0 800.61 820.72 55.21 o 8 14 0 43.96 3.03 40.47 o 10 14 0 767.43 909.02 115.18 o 12 14 0 184.43 209.33 78.46 o 1 15 0 182.03 149.36 43.83 o 3 15 0 2114.66 2046.10 102.72 o 5 15 0 2688.88 2783.33 174.33 o 7 15 0 156.45 188.17 52.02 o 9 15 0 539.94 561.06 59.23 o 11 15 0 821.62 1032.45 239.42 o 0 16 0 5031.75 5548.64 217.08 o 2 16 0 3065.02 2777.17 227.98 o 4 16 0 1006.67 812.59 54.79 o 6 16 0 502.28 334.18 150.54 o 8 16 0 61.86 36.01 46.77 o 10 16 0 488.57 479.23 122.61 o 1 17 0 214.22 133.41 50.32 o 3 17 0 2550.75 2898.50 98.03 o 5 17 0 52.40 49.06 42.55 o 7 17 0 927.87 1143.20 114.75 o 9 17 0 907.70 1037.41 140.40 o 0 18 0 5.50 6.07 66.75 o 2 18 0 0.69 50.45 48.88 o 4 18 0 141.27 38.06 75.30 o 6 18 0 124.23 88.81 55.78 o 8 18 0 32.13 45.51 90.20 o 1 19 0 12.76 -12.70 50.51 o 3 19 0 485.85 638.55 110.33 o 5 19 0 213.11 199.43 92.96 o 7 19 0 0.92 -21.51 86.89 o 0 20 0 104.30 163.29 82.47 o 2 20 0 51.38 34.34 56.19 o 4 20 0 101.35 63.99 87.71 o 6 20 0 210.94 212.94 106.20 o 1 21 0 301.74 276.51 66.23 o 3 21 0 1829.06 1892.21 151.71 o 5 21 0 18.30 37.79 100.95 o 0 22 0 38.80 -23.72 90.75 o 2 22 0 0.09 -44.13 96.54 o 4 22 0 101.91 94.89 100.13 o 1 23 0 17.55 -98.20 98.20 o -15 1 1 2.84 16.72 68.54 o -13 1 1 126.03 115.24 56.26 o -11 1 1 5420.01 5410.48 149.89 o -9 1 1 2891.62 2897.30 100.54 o -7 1 1 15016.99 14683.12 192.61 o -5 1 1 29094.94 28481.27 348.29 o -3 1 1 11514.26 12332.39 212.94 o -1 1 1 32455.10 35404.97 508.15 o 1 1 1 82255.59 85508.02 1444.60 o 3 1 1 33267.23 38734.29 466.76 o 5 1 1 13545.78 12909.88 165.67 o 7 1 1 17267.83 18411.49 235.74 o 9 1 1 1289.35 1154.19 60.62 o 11 1 1 1350.22 1308.66 73.52 o 13 1 1 9.43 25.54 55.48 o 15 1 1 55.92 76.04 67.67 o -14 2 1 1090.67 1146.44 88.21 o -12 2 1 4973.65 5431.96 155.73 o -10 2 1 1133.32 1156.02 64.65 o -8 2 1 11839.36 12394.13 199.65 o -6 2 1 6393.14 6436.57 93.01 o -4 2 1 19704.38 20902.62 563.27 o -2 2 1 7049.89 6456.78 151.44 o 0 2 1 18775.95 19110.96 334.91 o 2 2 1 69290.46 73689.17 1445.36 o 4 2 1 8731.33 7520.37 199.68 o 6 2 1 21358.33 23436.63 341.27 o 8 2 1 15813.71 16519.87 256.03 o 10 2 1 75.97 36.07 36.13 o 12 2 1 1888.51 1899.33 90.40 o 14 2 1 1289.64 1441.18 163.29 o -15 3 1 169.43 156.75 75.07 o -13 3 1 398.59 481.41 71.72 o -11 3 1 4551.12 4995.20 175.84 o -9 3 1 3457.48 3650.46 103.33 o -7 3 1 17836.91 16570.38 253.89 o -5 3 1 59981.79 54996.13 935.21 o -3 3 1 32290.39 36186.59 518.33 o -1 3 1 3744.80 3702.28 98.90 o 1 3 1 44463.92 42347.91 515.68 o 3 3 1 8892.34 8230.01 156.94 o 5 3 1 31975.31 33504.88 507.61 o 7 3 1 5359.15 5642.57 142.09 o 9 3 1 11160.61 10870.75 418.02 o 11 3 1 908.17 913.33 87.85 o 13 3 1 612.66 747.81 78.39 o 15 3 1 114.77 -1.27 68.06 o -14 4 1 41.41 30.98 59.89 o -12 4 1 947.33 1013.40 88.68 o -10 4 1 129.98 106.75 43.49 o -8 4 1 376.91 436.69 35.49 o -6 4 1 93.73 180.17 53.10 o -4 4 1 5017.06 5077.98 159.72 o -2 4 1 46503.67 53120.46 645.94 o 0 4 1 6887.57 7450.35 103.68 o 2 4 1 41848.27 44847.68 622.10 o 4 4 1 16565.78 13872.59 256.88 o 6 4 1 13512.44 12719.84 241.42 o 8 4 1 361.00 507.53 36.09 o 10 4 1 126.37 150.23 44.14 o 12 4 1 514.87 636.42 99.02 o 14 4 1 39.68 -3.71 59.58 o -13 5 1 502.22 544.86 72.46 o -11 5 1 290.97 207.73 51.84 o -9 5 1 42.97 8.85 26.64 o -7 5 1 9436.52 11201.27 225.97 o -5 5 1 11119.34 13278.23 253.49 o -3 5 1 5866.16 6394.13 91.56 o -1 5 1 198759.89 196685.81 6393.00 o 1 5 1 10843.31 12681.54 223.83 o 3 5 1 5103.86 6038.27 105.39 o 5 5 1 16943.01 16517.68 307.83 o 7 5 1 7420.68 7574.28 136.94 o 9 5 1 1931.13 1774.25 66.14 o 11 5 1 56.86 55.24 45.80 o 13 5 1 81.80 107.06 55.11 o -14 6 1 174.11 226.28 84.40 o -12 6 1 1524.49 1458.31 96.82 o -10 6 1 471.90 585.64 52.93 o -8 6 1 8425.41 8879.95 193.83 o -6 6 1 8456.56 8476.10 178.52 o -4 6 1 12832.75 12189.56 164.46 o -2 6 1 58941.91 58362.57 710.80 o 0 6 1 752.27 897.01 56.55 o 2 6 1 38802.72 39801.27 491.14 o 4 6 1 13354.45 15155.91 235.67 o 6 6 1 6927.14 6289.35 143.69 o 8 6 1 9104.15 8243.24 151.08 o 10 6 1 235.39 150.24 50.48 o 12 6 1 6282.26 6363.56 179.43 o 14 6 1 1139.50 1168.45 85.67 o -13 7 1 385.24 394.50 67.91 o -11 7 1 3110.63 3018.34 112.82 o -9 7 1 920.95 912.46 80.54 o -7 7 1 6251.26 5782.45 142.33 o -5 7 1 27355.47 27588.97 363.59 o -3 7 1 2497.83 2862.03 52.35 o -1 7 1 62852.61 61768.89 1426.13 o 1 7 1 33134.69 33767.84 488.41 o 3 7 1 2928.03 3335.68 66.98 o 5 7 1 25101.46 27828.49 485.47 o 7 7 1 21536.32 21363.89 401.69 o 9 7 1 47.81 39.24 31.22 o 11 7 1 1264.99 1317.78 76.32 o 13 7 1 579.12 601.62 79.44 o -14 8 1 79.59 36.76 65.27 o -12 8 1 123.44 112.65 69.23 o -10 8 1 1961.56 1804.49 68.52 o -8 8 1 2054.33 2210.08 67.96 o -6 8 1 205.08 266.51 32.23 o -4 8 1 16058.88 15862.01 212.42 o -2 8 1 26308.54 26465.77 337.24 o 0 8 1 4795.32 4284.95 103.96 o 2 8 1 15859.01 16563.87 219.26 o 4 8 1 2167.43 1254.96 53.76 o 6 8 1 329.69 268.85 30.86 o 8 8 1 4935.36 4697.35 128.03 o 10 8 1 452.16 508.19 49.31 o 12 8 1 0.62 -52.61 52.61 o 14 8 1 230.56 221.74 73.92 o -13 9 1 6.67 48.15 51.04 o -11 9 1 745.63 709.11 55.31 o -9 9 1 2961.66 3114.10 87.45 o -7 9 1 437.10 527.85 77.39 o -5 9 1 2352.91 2743.19 57.21 o -3 9 1 7933.71 7991.28 119.59 o -1 9 1 6792.54 8195.26 249.63 o 1 9 1 3670.68 4263.11 82.21 o 3 9 1 1452.46 1332.51 37.67 o 5 9 1 3612.51 3602.82 75.92 o 7 9 1 7.26 46.10 26.84 o 9 9 1 427.31 356.53 47.89 o 11 9 1 26.35 52.43 50.15 o 13 9 1 54.75 -50.85 59.81 o -12 10 1 1676.16 1562.47 76.36 o -10 10 1 205.45 65.51 39.55 o -8 10 1 3294.41 3720.77 95.42 o -6 10 1 4150.67 3703.81 90.09 o -4 10 1 241.09 346.57 40.49 o -2 10 1 7494.27 7359.78 207.54 o 0 10 1 1320.54 1022.98 49.83 o 2 10 1 16301.34 15597.19 213.23 o 4 10 1 827.35 949.13 51.80 o 6 10 1 7352.19 7182.75 139.98 o 8 10 1 1596.68 1883.42 66.84 o 10 10 1 0.52 16.14 32.66 o 12 10 1 1724.34 1794.36 78.38 o -13 11 1 110.27 102.12 59.00 o -11 11 1 2053.90 2234.53 92.00 o -9 11 1 743.58 840.25 54.92 o -7 11 1 2272.38 1914.36 65.89 o -5 11 1 14737.52 15050.29 250.51 o -3 11 1 2096.94 1880.57 47.72 o -1 11 1 13896.61 13678.39 298.31 o 1 11 1 17655.08 16848.94 268.96 o 3 11 1 23.98 -18.07 18.07 o 5 11 1 6391.24 5959.03 149.61 o 7 11 1 397.99 396.83 65.62 o 9 11 1 261.63 124.11 40.65 o 11 11 1 915.23 1027.30 63.16 o 13 11 1 27.26 78.96 54.26 o -12 12 1 6.38 -40.38 48.92 o -10 12 1 2428.10 2588.30 88.69 o -8 12 1 3096.53 3346.39 116.18 o -6 12 1 462.05 585.47 46.54 o -4 12 1 5942.67 5068.39 92.64 o -2 12 1 7560.14 7200.33 245.49 o 0 12 1 1153.08 1085.25 58.81 o 2 12 1 1744.72 1386.16 71.42 o 4 12 1 2546.32 2290.65 56.66 o 6 12 1 4.68 94.06 34.35 o 8 12 1 971.48 1214.29 59.77 o 10 12 1 826.63 862.98 59.03 o 12 12 1 13.89 5.38 53.05 o -11 13 1 29.45 22.11 46.32 o -9 13 1 57.41 101.24 49.09 o -7 13 1 1211.92 1495.99 64.70 o -5 13 1 5020.63 5179.44 116.54 o -3 13 1 1445.06 1421.87 66.06 o -1 13 1 446.63 401.89 70.61 o 1 13 1 211.97 245.16 33.31 o 3 13 1 15.61 6.87 24.76 o 5 13 1 1306.40 1445.55 58.65 o 7 13 1 51.56 55.70 35.89 o 9 13 1 10.32 16.19 41.50 o 11 13 1 23.05 40.68 41.47 o -12 14 1 1316.63 1475.48 125.64 o -10 14 1 274.60 346.94 57.29 o -8 14 1 84.90 57.24 41.91 o -6 14 1 99.81 105.68 37.92 o -4 14 1 469.10 450.91 60.00 o -2 14 1 421.02 408.50 278.45 o 0 14 1 1167.42 1077.39 62.31 o 4 14 1 112.38 126.52 42.76 o 6 14 1 2128.33 1689.94 82.12 o 8 14 1 931.72 879.43 120.04 o 10 14 1 39.67 53.92 46.17 o 12 14 1 1049.72 1286.31 88.75 o -11 15 1 719.77 627.50 89.37 o -9 15 1 1320.50 1162.26 66.17 o -7 15 1 801.08 992.41 57.90 o -5 15 1 4162.81 4578.07 112.78 o -1 15 1 2360.44 2585.49 95.95 o 1 15 1 3986.25 3807.18 119.12 o 3 15 1 205.13 212.59 38.47 o 5 15 1 5088.81 5871.41 133.02 o 7 15 1 735.26 943.58 112.95 o 9 15 1 722.96 962.55 91.84 o 11 15 1 825.12 1086.14 97.86 o -10 16 1 763.28 678.41 91.64 o -8 16 1 324.58 415.55 58.13 o -6 16 1 121.40 146.62 44.34 o -2 16 1 3844.58 3232.76 150.60 o 0 16 1 5.21 -19.86 38.17 o 2 16 1 2528.52 2353.07 94.70 o 4 16 1 4294.38 4185.59 109.31 o 6 16 1 5.70 -7.01 84.27 o 8 16 1 95.73 32.42 54.59 o 10 16 1 736.31 694.86 88.62 o -9 17 1 20.36 32.14 66.84 o -7 17 1 7.52 8.51 59.26 o -5 17 1 200.26 185.89 71.71 o -3 17 1 154.05 157.82 40.60 o -1 17 1 702.60 640.88 102.33 o 1 17 1 794.15 808.62 67.52 o 3 17 1 711.52 936.84 73.20 o 5 17 1 36.68 47.21 56.96 o 7 17 1 192.65 130.63 58.60 o 9 17 1 11.77 14.12 64.26 o -8 18 1 89.46 1.38 87.44 o -6 18 1 960.01 799.64 115.30 o -4 18 1 76.30 -10.15 72.96 o -2 18 1 444.59 437.73 64.61 o 0 18 1 25.19 30.34 49.73 o 2 18 1 296.02 333.12 58.55 o 4 18 1 69.36 125.78 75.58 o 6 18 1 559.22 629.85 131.43 o 8 18 1 212.72 340.46 161.64 o -7 19 1 77.81 -58.48 86.61 o -5 19 1 421.30 466.43 110.61 o -3 19 1 9.67 46.34 78.06 o -1 19 1 1084.77 1032.25 73.53 o 1 19 1 447.58 289.35 63.04 o 3 19 1 604.32 385.34 97.92 o 5 19 1 463.81 331.83 103.99 o 7 19 1 61.58 -37.79 62.91 o -6 20 1 212.62 298.73 109.23 o -4 20 1 777.33 804.33 124.68 o -2 20 1 1017.78 936.26 87.53 o 0 20 1 14.57 -16.78 56.21 o 2 20 1 1022.23 1260.01 85.17 o 4 20 1 2478.58 2939.27 183.15 o 6 20 1 125.75 7.45 94.06 o -5 21 1 13.84 -58.48 94.89 o -3 21 1 0.42 -52.41 83.85 o -1 21 1 26.60 -14.08 59.44 o 1 21 1 3.70 -50.71 58.31 o 3 21 1 12.09 72.27 91.85 o 5 21 1 36.55 -26.20 94.61 o -4 22 1 26.27 20.96 94.89 o -2 22 1 11.64 -30.89 94.06 o 0 22 1 3.33 53.87 69.32 o 2 22 1 5.07 -84.96 84.96 o 4 22 1 19.95 23.17 102.06 o -1 23 1 15.99 -99.02 103.99 o 1 23 1 32.07 -44.41 103.71 o -14 0 2 235.47 155.57 91.02 o -12 0 2 4302.06 4437.59 195.01 o -10 0 2 12531.50 13672.18 397.20 o -8 0 2 469.30 502.79 37.33 o -6 0 2 34398.59 35600.05 613.41 o -4 0 2 44170.77 45067.92 763.16 o -2 0 2 8799.11 8071.68 210.18 o 0 0 2 172723.53 151540.23 2272.36 o 2 0 2 5811.85 7981.13 203.01 o 4 0 2 46199.83 49237.27 1315.86 o 6 0 2 80171.66 79644.86 1341.01 o 8 0 2 6459.31 6067.21 205.50 o 10 0 2 2086.66 2209.69 123.30 o 12 0 2 3040.21 3185.59 166.05 o 14 0 2 6.34 -12.41 80.82 o -15 1 2 10.47 14.98 65.32 o -13 1 2 712.18 1023.25 113.64 o -11 1 2 460.85 548.26 96.40 o -9 1 2 1693.73 1519.88 65.11 o -7 1 2 8273.98 7805.19 111.98 o -5 1 2 4734.30 4618.62 69.09 o -3 1 2 150159.45 137431.61 3113.27 o -1 1 2 20541.98 24060.97 346.22 o 1 1 2 11816.98 13404.28 281.43 o 3 1 2 10764.49 12059.17 151.83 o 5 1 2 3419.18 3111.68 50.39 o 7 1 2 14868.01 16759.43 216.73 o 9 1 2 906.45 1091.34 80.27 o 11 1 2 1333.64 1045.68 87.58 o 13 1 2 2038.05 2055.97 121.78 o 15 1 2 339.22 400.92 79.81 o -14 2 2 322.49 294.51 144.95 o -12 2 2 74.94 73.86 47.77 o -10 2 2 2.64 -24.33 43.44 o -8 2 2 471.32 508.29 35.08 o -6 2 2 1360.83 1621.65 34.98 o -4 2 2 1710.72 1580.89 65.69 o -2 2 2 42897.07 50432.42 613.22 o 0 2 2 78.62 16.17 8.34 o 2 2 2 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