#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:40:42 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181273 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/51/2235158.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_2235158_Fobs loop_ _publ_author_name 'Ovalle, Sa\'ul' 'Elizondo Mart\'inez, Perla' 'P\'erez Rodr\'iguez, Nancy' 'Bern\`es, Sylvain' 'Flores-Alamo, Marcos' _publ_section_title ; Tris[2-(2H-indazol-2-yl)ethyl]amine ; _journal_coeditor_code LR2063 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1879 _journal_page_last o1880 _journal_volume 68 _journal_year 2012 _space_group_IT_number 148 _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 13.7314 _cell_length_b 13.7314 _cell_length_c 22.2353 _exptl_crystal_F_000 1428.00 _reflns_d_resolution_high 0.8325 _cod_data_source_file lr2063Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2HINDT in R-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 370.06 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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 0 3 0 42902.95 40878.26 1642.79 o -2 4 0 554.13 436.84 11.30 o -4 5 0 838.47 689.53 32.96 o -1 5 0 1047.06 1181.13 87.45 o -3 6 0 1874.14 1634.57 192.40 o 0 6 0 8961.31 9616.32 241.51 o -5 7 0 9047.51 9227.38 91.73 o -2 7 0 64.99 62.53 8.11 o -7 8 0 2742.73 3299.07 28.49 o -4 8 0 6644.62 6562.48 154.73 o -1 8 0 37.17 31.17 8.12 o -6 9 0 3299.62 3458.69 46.41 o -3 9 0 261.83 217.28 9.10 o 0 9 0 0.18 -0.58 12.92 o -8 10 0 830.63 942.82 94.18 o -5 10 0 4976.37 5230.27 137.24 o -2 10 0 1549.05 1601.11 58.53 o -10 11 0 129.29 119.74 28.25 o -7 11 0 557.75 516.08 18.10 o -4 11 0 1142.17 1001.88 27.16 o -1 11 0 46.67 53.43 16.82 o -9 12 0 1821.92 1642.78 44.40 o -6 12 0 658.54 700.95 22.22 o -3 12 0 932.74 845.43 16.90 o 0 12 0 8.20 11.34 16.15 o -11 13 0 548.89 629.67 34.98 o -8 13 0 48.91 49.43 17.78 o -5 13 0 78.81 95.44 13.86 o -2 13 0 109.55 79.64 20.18 o -13 14 0 151.63 184.24 48.44 o -10 14 0 256.86 265.05 30.95 o -7 14 0 22.87 20.18 25.56 o -4 14 0 73.47 66.28 27.58 o -1 14 0 37.58 35.93 18.66 o -12 15 0 90.79 149.34 30.95 o -9 15 0 252.81 193.74 30.95 o -6 15 0 163.34 119.87 20.67 o -3 15 0 0.09 6.54 19.37 o -11 16 0 57.34 49.78 30.95 o -8 16 0 127.22 131.85 29.60 o -5 16 0 3.71 17.40 21.98 o -3 2 1 136945.98 128740.95 6635.05 o 0 2 1 18657.31 17963.00 44.40 o -5 3 1 3504.74 3609.97 154.05 o -2 3 1 8967.98 9871.51 37.67 o 1 3 1 64509.22 62417.50 1276.83 o -7 4 1 2966.64 2889.69 265.72 o -4 4 1 2461.59 1923.28 259.67 o -1 4 1 83338.13 77803.09 1069.62 o 2 4 1 7930.46 7869.40 80.05 o -9 5 1 440.29 394.55 20.85 o -6 5 1 2575.36 2840.92 50.89 o -3 5 1 31889.78 29334.23 912.21 o 0 5 1 6492.99 6530.91 136.97 o 3 5 1 4040.79 4204.42 54.84 o -11 6 1 269.39 220.02 18.39 o -8 6 1 209.36 206.72 13.21 o -5 6 1 4365.49 4621.45 32.38 o -2 6 1 222.12 206.24 12.78 o 1 6 1 2858.96 2833.54 17.97 o 4 6 1 3724.95 3758.69 29.96 o -13 7 1 38.02 29.27 14.14 o -10 7 1 2.28 0.59 10.24 o -7 7 1 20.53 1.23 10.91 o -4 7 1 11603.97 12390.11 550.29 o -1 7 1 338.23 370.41 39.02 o 2 7 1 2753.83 2899.06 34.48 o 5 7 1 899.16 896.90 37.00 o -15 8 1 0.74 -6.73 26.91 o -12 8 1 0.00 -1.17 12.12 o -9 8 1 1541.80 1533.21 43.62 o -6 8 1 2180.83 2044.46 64.55 o -3 8 1 181.25 230.05 10.65 o 0 8 1 213.26 212.86 13.57 o 3 8 1 6090.80 6546.83 38.32 o 6 8 1 145.28 135.68 18.53 o -14 9 1 2.81 -13.42 19.35 o -11 9 1 159.57 156.28 16.44 o -8 9 1 53.69 46.85 13.22 o -5 9 1 831.93 892.00 40.36 o -2 9 1 119.03 137.98 8.82 o 1 9 1 152.18 183.51 15.43 o 4 9 1 456.73 465.04 23.55 o 7 9 1 20.94 5.38 28.25 o -16 10 1 250.27 286.08 23.91 o -13 10 1 266.54 248.24 21.09 o -10 10 1 913.14 823.02 22.20 o -7 10 1 1332.86 1436.70 32.93 o -4 10 1 317.27 382.04 17.46 o -1 10 1 30.43 32.95 11.46 o 2 10 1 33.88 24.22 28.25 o 5 10 1 762.10 727.88 37.67 o -15 11 1 10.61 12.30 18.91 o -12 11 1 452.62 489.78 22.87 o -9 11 1 2.88 4.04 24.22 o -6 11 1 374.57 321.56 29.60 o -3 11 1 7.22 6.37 12.26 o 0 11 1 70.45 52.86 16.15 o 3 11 1 285.84 195.09 32.29 o -14 12 1 0.71 -1.35 18.10 o -11 12 1 177.24 149.53 17.12 o -8 12 1 417.73 493.63 47.76 o -5 12 1 582.49 566.92 20.81 o -2 12 1 747.46 677.46 64.58 o 1 12 1 70.71 57.85 28.25 o -13 13 1 64.10 69.01 18.10 o -10 13 1 60.87 59.20 26.91 o -7 13 1 2068.41 2280.09 69.96 o -4 13 1 5.96 -2.41 13.30 o -1 13 1 141.70 80.81 25.56 o 2 13 1 95.46 106.22 22.20 o -12 14 1 2.81 4.18 17.12 o -9 14 1 166.15 172.63 61.89 o -6 14 1 0.03 -25.56 25.56 o -3 14 1 31.86 24.35 18.39 o 0 14 1 48.84 63.17 19.65 o -11 15 1 3.66 6.73 29.60 o -8 15 1 2.35 -5.38 26.91 o -5 15 1 81.05 59.86 20.64 o -2 15 1 11.29 4.22 19.91 o -10 16 1 212.67 228.73 33.64 o -7 16 1 56.71 57.85 28.25 o -2 2 2 22660.16 20748.08 542.89 o 1 2 2 43006.98 42547.57 200.57 o -4 3 2 884.60 1128.47 22.87 o -1 3 2 23938.04 22957.28 61.89 o 2 3 2 16449.16 16164.07 43.73 o -6 4 2 1668.87 1550.13 22.87 o -3 4 2 14429.04 13111.29 214.60 o 0 4 2 56.42 41.61 6.59 o 3 4 2 6589.01 6626.30 95.35 o -8 5 2 2294.39 2479.81 22.83 o -5 5 2 437.09 462.83 17.49 o -2 5 2 2559.98 2524.69 17.58 o 1 5 2 12761.86 12734.98 127.71 o 4 5 2 355.70 349.29 10.00 o -10 6 2 221.36 233.18 16.71 o -7 6 2 5.61 10.35 6.75 o -4 6 2 35.22 26.91 13.45 o -1 6 2 3387.95 3548.29 222.00 o 2 6 2 3763.69 4004.71 51.07 o 5 6 2 977.59 953.71 37.00 o -12 7 2 574.07 563.50 31.62 o -9 7 2 774.32 812.61 27.01 o -6 7 2 1161.78 1156.95 38.35 o -3 7 2 336.23 381.20 36.33 o 0 7 2 15882.61 18101.70 238.82 o 3 7 2 68.97 90.25 11.71 o 6 7 2 674.69 753.97 22.34 o -14 8 2 10.11 5.74 19.07 o -11 8 2 177.71 152.88 16.37 o -8 8 2 7.12 0.40 7.42 o -5 8 2 248.61 238.14 20.18 o -2 8 2 60.44 68.31 10.09 o 1 8 2 890.42 766.64 20.85 o 4 8 2 320.27 320.78 39.69 o 7 8 2 16.10 20.51 19.35 o -16 9 2 38.18 34.98 28.25 o -13 9 2 22.12 17.18 13.16 o -10 9 2 176.11 170.82 15.16 o -7 9 2 119.80 133.28 10.04 o -4 9 2 510.29 464.81 28.37 o -1 9 2 1498.74 1520.86 43.73 o 2 9 2 835.84 645.81 33.64 o 5 9 2 197.17 173.56 18.96 o -15 10 2 122.78 126.63 20.35 o -12 10 2 610.45 683.28 21.98 o -9 10 2 10.37 -1.35 22.87 o -6 10 2 103.22 75.02 12.63 o -3 10 2 144.26 129.85 15.06 o 0 10 2 1388.65 1227.09 22.30 o 3 10 2 1318.88 1501.51 43.05 o 6 10 2 46.83 21.53 29.60 o -14 11 2 55.69 46.72 18.39 o -11 11 2 79.14 61.11 16.42 o -8 11 2 1007.90 881.26 32.29 o -5 11 2 709.21 765.67 28.57 o -2 11 2 0.06 -8.04 9.44 o 1 11 2 6.22 21.53 26.91 o 4 11 2 239.13 306.76 34.98 o -13 12 2 45.01 52.80 30.95 o -10 12 2 1184.36 1188.03 39.02 o -7 12 2 2.11 2.24 14.67 o -4 12 2 98.79 97.16 13.85 o -1 12 2 344.17 273.55 35.65 o 2 12 2 29.96 39.02 29.60 o -15 13 2 41.41 33.34 21.01 o -12 13 2 147.70 206.72 18.39 o -9 13 2 352.68 262.36 29.60 o -6 13 2 264.95 279.85 26.91 o -3 13 2 17.19 -4.23 13.70 o 0 13 2 55.43 72.08 17.41 o -14 14 2 3.39 11.44 18.74 o -11 14 2 2.58 8.07 26.91 o -8 14 2 187.45 166.17 16.42 o -5 14 2 111.29 109.25 19.71 o -2 14 2 11.45 12.50 19.07 o -13 15 2 25.44 38.62 19.07 o -10 15 2 217.44 224.69 30.95 o -7 15 2 176.28 96.87 29.60 o -4 15 2 11.74 3.25 18.66 o -9 16 2 56.99 59.20 29.60 o -6 16 2 144.98 131.85 30.95 o 1 1 3 39802.80 38077.00 2051.80 o 2 2 3 81.06 82.13 5.46 o -3 3 3 583.72 529.92 7.09 o 0 3 3 4578.23 4761.70 89.53 o 3 3 3 259.70 290.12 8.54 o -5 4 3 2209.25 1986.90 126.47 o -2 4 3 1838.42 1455.77 20.18 o 1 4 3 3226.30 3279.28 62.92 o 4 4 3 145.81 155.34 8.20 o -7 5 3 16.84 37.20 7.86 o -4 5 3 47.42 55.16 16.15 o -1 5 3 10293.56 11791.49 139.23 o 2 5 3 7566.33 7243.54 99.43 o 5 5 3 163.22 162.80 11.60 o -9 6 3 39.00 49.17 9.76 o -6 6 3 537.75 599.04 31.62 o -3 6 3 17.38 5.57 9.96 o 0 6 3 1433.17 1485.98 37.88 o 3 6 3 3541.53 3546.09 57.40 o 6 6 3 96.09 83.66 17.43 o -11 7 3 661.97 657.36 14.22 o -8 7 3 225.11 243.77 8.67 o -5 7 3 100.77 102.85 10.76 o -2 7 3 188.13 159.29 14.80 o 1 7 3 57.49 37.73 8.41 o 4 7 3 261.38 264.82 19.51 o 7 7 3 241.21 237.05 20.31 o -13 8 3 408.92 390.75 30.58 o -10 8 3 215.04 238.28 20.90 o -7 8 3 6.31 -0.97 11.86 o -4 8 3 5727.30 5968.38 48.44 o -1 8 3 105.55 108.58 11.96 o 2 8 3 3086.70 3135.67 71.17 o 5 8 3 1.24 6.94 18.00 o 8 8 3 23.66 13.22 21.39 o -15 9 3 15.30 2.69 20.04 o -12 9 3 152.19 166.14 12.47 o -9 9 3 391.95 365.45 26.24 o -6 9 3 48.29 46.86 7.55 o -3 9 3 29.57 31.35 10.88 o 0 9 3 6.68 17.78 12.43 o 3 9 3 653.96 659.62 41.71 o 6 9 3 325.14 358.81 23.29 o -14 10 3 0.00 3.02 19.07 o -11 10 3 340.11 321.60 17.41 o -8 10 3 1.75 0.00 20.18 o -5 10 3 28.99 22.03 12.82 o -2 10 3 1743.23 1703.33 20.30 o 1 10 3 156.37 217.96 28.25 o 4 10 3 12.38 9.42 18.39 o -16 11 3 23.14 31.38 20.91 o -13 11 3 44.13 54.54 17.12 o -10 11 3 499.63 500.49 39.02 o -7 11 3 503.36 478.61 18.16 o -4 11 3 609.59 519.50 15.72 o -1 11 3 132.56 137.26 13.01 o 2 11 3 39.38 25.56 26.91 o 5 11 3 316.31 388.83 36.33 o -15 12 3 80.92 91.09 21.98 o -12 12 3 69.67 56.66 16.81 o -9 12 3 39.21 13.45 25.56 o -6 12 3 1022.85 927.01 32.29 o -3 12 3 674.71 698.68 14.23 o 0 12 3 212.54 181.63 30.95 o 3 12 3 5.25 2.69 28.25 o -14 13 3 107.75 116.44 32.96 o -11 13 3 15.60 12.91 14.44 o -8 13 3 602.80 673.51 31.62 o -5 13 3 183.65 150.42 19.07 o -2 13 3 0.25 -6.87 17.41 o 1 13 3 15.42 14.80 30.95 o -13 14 3 143.43 162.52 20.04 o -10 14 3 404.42 449.38 32.29 o -7 14 3 25.40 -5.38 26.91 o -4 14 3 11.78 8.27 18.39 o -1 14 3 12.75 4.23 19.37 o -12 15 3 154.51 175.42 19.37 o -9 15 3 0.19 -5.38 26.91 o -6 15 3 51.37 30.95 25.56 o -3 15 3 3.50 8.54 20.04 o -11 16 3 3.39 9.42 29.60 o -8 16 3 1.04 -9.42 28.25 o -5 16 3 42.31 44.40 28.25 o -1 1 4 9936.02 9356.20 33.64 o -3 2 4 20220.94 19705.95 117.51 o 0 2 4 4134.89 4305.20 54.90 o -5 3 4 1351.18 1515.39 43.11 o -2 3 4 145.97 150.69 10.76 o 1 3 4 2758.49 2651.75 52.08 o -7 4 4 1104.54 1169.44 24.68 o -4 4 4 4012.94 3865.27 18.16 o -1 4 4 876.55 1095.87 22.36 o 2 4 4 141.96 161.43 6.94 o -9 5 4 94.00 71.68 9.56 o -6 5 4 392.87 367.51 38.35 o -3 5 4 6797.97 6299.36 40.36 o 0 5 4 381.68 367.40 8.80 o 3 5 4 1659.51 1890.32 46.80 o -11 6 4 182.52 150.41 15.84 o -8 6 4 1316.95 1429.69 64.57 o -5 6 4 2318.39 2374.71 29.60 o -2 6 4 649.62 651.12 14.18 o 1 6 4 1317.92 1473.07 40.20 o 4 6 4 396.88 426.52 10.03 o -13 7 4 192.57 249.94 33.64 o -10 7 4 134.51 110.22 13.34 o -7 7 4 1360.03 1332.77 17.12 o -4 7 4 656.30 509.92 20.18 o -1 7 4 30.81 32.53 12.11 o 2 7 4 266.46 283.80 10.21 o 5 7 4 1008.61 965.23 30.31 o -15 8 4 43.98 36.20 19.35 o -12 8 4 9.90 9.97 11.53 o -9 8 4 59.06 60.40 12.92 o -6 8 4 383.23 384.80 22.87 o -3 8 4 1093.11 1111.96 20.18 o 0 8 4 221.23 233.40 18.84 o 3 8 4 77.61 97.65 30.27 o 6 8 4 20.18 20.92 18.96 o -14 9 4 11.38 -0.37 18.39 o -11 9 4 11.31 2.87 13.89 o -8 9 4 124.40 95.08 11.41 o -5 9 4 8.77 9.15 11.64 o -2 9 4 250.33 230.13 20.63 o 1 9 4 1318.43 1345.59 86.11 o 4 9 4 0.09 -7.42 18.53 o 7 9 4 8.79 8.52 21.26 o -16 10 4 0.18 0.88 20.04 o -13 10 4 439.65 573.15 34.98 o -10 10 4 189.59 143.45 14.18 o -7 10 4 1043.11 968.72 29.60 o -4 10 4 667.58 689.80 20.08 o -1 10 4 6.22 10.72 12.81 o 2 10 4 81.06 94.18 26.91 o 5 10 4 66.02 48.32 21.39 o -15 11 4 43.61 33.94 21.01 o -12 11 4 1.89 4.35 15.84 o -9 11 4 109.87 114.36 25.56 o -6 11 4 619.81 546.25 28.25 o -3 11 4 335.72 307.24 11.44 o 0 11 4 43.76 16.15 28.25 o 3 11 4 179.98 231.42 30.95 o -14 12 4 9.11 1.17 18.10 o -11 12 4 46.68 46.06 15.43 o -8 12 4 0.03 -18.84 25.56 o -5 12 4 896.61 866.46 32.29 o -2 12 4 132.87 143.95 18.08 o 1 12 4 0.59 -10.76 28.25 o -13 13 4 208.03 231.68 39.69 o -10 13 4 9.14 16.15 26.91 o -7 13 4 24.28 1.78 12.97 o -4 13 4 343.14 269.95 31.60 o -1 13 4 3.47 3.23 17.91 o 2 13 4 152.13 197.78 34.98 o -12 14 4 8.34 5.95 17.41 o -9 14 4 145.72 176.25 28.25 o -6 14 4 16.41 5.38 24.22 o -3 14 4 144.47 135.45 26.91 o 0 14 4 3.07 -0.80 18.91 o -11 15 4 71.27 83.42 29.60 o -8 15 4 127.91 161.45 29.60 o -5 15 4 2.42 -16.15 22.87 o -2 15 4 0.96 4.34 21.01 o -10 16 4 84.57 90.14 29.60 o -7 16 4 25.25 -1.35 29.60 o 0 1 5 134.82 165.38 15.47 o -2 2 5 63.49 81.47 4.90 o 1 2 5 7091.15 7125.64 107.15 o -4 3 5 364.13 348.32 12.43 o -1 3 5 2458.18 2156.74 24.22 o 2 3 5 469.56 385.42 17.10 o -6 4 5 620.79 591.32 22.33 o -3 4 5 1323.56 1235.43 9.42 o 0 4 5 4635.85 5025.25 16.08 o 3 4 5 93.01 88.88 6.77 o -8 5 5 326.73 330.44 17.31 o -5 5 5 4778.95 4496.61 217.29 o 1 5 5 12125.85 12895.28 114.28 o 4 5 5 1022.80 1091.13 31.85 o -10 6 5 192.87 214.69 15.68 o -7 6 5 117.33 128.06 8.93 o -4 6 5 778.21 772.28 20.18 o -1 6 5 6532.82 6672.53 71.31 o 2 6 5 27.86 27.54 6.67 o 5 6 5 36.74 35.33 14.72 o -12 7 5 380.10 346.35 50.45 o -9 7 5 347.92 370.57 13.79 o -6 7 5 1361.69 1387.51 84.09 o -3 7 5 760.41 660.19 14.27 o 0 7 5 347.30 395.57 17.28 o 3 7 5 16.52 30.34 14.76 o 6 7 5 50.25 56.49 16.16 o -14 8 5 24.12 7.66 18.10 o -11 8 5 28.31 29.03 9.76 o -8 8 5 181.89 212.51 12.35 o -5 8 5 2985.82 1806.62 404.31 o -2 8 5 4.04 11.18 8.27 o 1 8 5 51.66 51.17 9.93 o 4 8 5 257.56 290.23 38.35 o 7 8 5 27.48 40.97 20.67 o -16 9 5 43.67 27.96 21.33 o -13 9 5 373.70 365.41 20.67 o -10 9 5 3.69 5.92 13.89 o -7 9 5 328.87 308.11 21.53 o -4 9 5 527.18 609.23 33.64 o -1 9 5 167.81 156.70 11.76 o 2 9 5 26.34 22.87 11.43 o 5 9 5 46.69 55.84 19.98 o -15 10 5 0.44 -1.51 19.07 o -12 10 5 120.23 109.46 16.81 o -9 10 5 278.59 301.67 41.04 o -6 10 5 0.28 5.38 6.38 o -3 10 5 91.28 102.67 9.37 o 0 10 5 114.91 130.25 32.29 o 3 10 5 5.44 -1.27 17.58 o 6 10 5 4.21 6.73 29.60 o -14 11 5 31.99 18.91 18.10 o -11 11 5 253.20 262.60 39.02 o -8 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