#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:16:04 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181023 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/03/2210374.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_2210374_Fobs loop_ _publ_author_name 'McKee, Vickie' 'Morgan, Grace G,' 'Nelson, Jane' _publ_section_title ; Tris[2-(2-nitrobenzylideneamino)ethyl]amine ; _journal_coeditor_code SJ2093 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3747 _journal_page_last o3749 _journal_volume 62 _journal_year 2006 _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 20.7650 _cell_length_b 20.7650 _cell_length_c 10.4530 _exptl_crystal_F_000 1716.00 _reflns_d_resolution_high 0.7703 _cod_data_source_file sj2093Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' MNNOTREN in R-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 481.95 _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 55824.87 51856.63 853.11 o -2 4 0 3901.45 4043.99 23.84 o -4 5 0 61664.31 57880.76 744.15 o -1 5 0 457.64 370.81 14.70 o -3 6 0 34281.45 33096.77 67.64 o 0 6 0 1999.64 2235.14 19.69 o -5 7 0 1832.24 1928.74 24.21 o -2 7 0 17.66 -15.42 24.73 o -7 8 0 818.06 1044.10 17.66 o -4 8 0 2479.72 2793.38 27.64 o -1 8 0 12119.55 12042.02 50.72 o -6 9 0 1463.78 1547.73 24.82 o -3 9 0 1213.11 1377.28 25.77 o 0 9 0 14070.45 15146.97 157.37 o -8 10 0 2458.31 2269.43 32.06 o -5 10 0 981.35 1332.07 25.71 o -2 10 0 827.80 1276.02 27.16 o -10 11 0 7077.74 7650.32 51.40 o -7 11 0 2300.03 2185.74 30.73 o -4 11 0 2142.98 2215.55 31.29 o -1 11 0 2705.24 2691.89 28.39 o -9 12 0 3245.03 3278.82 38.80 o -6 12 0 39.58 35.59 25.03 o -3 12 0 115.21 191.08 22.49 o 0 12 0 3415.06 3284.05 33.45 o -11 13 0 3287.81 3404.33 42.29 o -8 13 0 12.98 13.81 22.88 o -5 13 0 564.14 487.99 29.17 o -2 13 0 32.95 74.92 24.76 o -13 14 0 59.97 93.30 35.18 o -10 14 0 6835.94 6536.08 54.50 o -7 14 0 1806.87 1641.17 34.45 o -4 14 0 1114.28 1114.05 31.62 o -1 14 0 92.53 114.85 23.65 o -12 15 0 1472.86 1498.00 36.10 o -9 15 0 176.81 198.21 28.42 o -6 15 0 2340.46 2360.02 40.83 o -3 15 0 1610.76 1578.59 37.73 o 0 15 0 177.09 197.44 43.50 o -14 16 0 320.54 373.34 35.54 o -11 16 0 4369.19 3989.54 58.35 o -8 16 0 132.90 106.01 30.95 o -5 16 0 473.43 407.64 32.03 o -2 16 0 3.68 50.65 58.57 o -16 17 0 89.26 81.36 25.75 o -13 17 0 10574.37 10300.66 131.43 o -10 17 0 44614.63 42746.14 302.77 o -7 17 0 2458.12 2380.34 44.82 o -4 17 0 0.76 1.14 31.35 o -1 17 0 46.60 27.63 25.05 o -15 18 0 8354.08 8192.27 71.89 o -12 18 0 2018.90 1924.92 45.39 o -9 18 0 456.68 445.99 35.45 o -6 18 0 40.13 17.47 30.99 o -3 18 0 978.83 869.88 55.46 o 0 18 0 96.82 64.11 27.65 o -17 19 0 58.84 29.03 32.92 o -14 19 0 2.06 11.73 31.96 o -11 19 0 2511.53 2339.06 63.75 o -8 19 0 2100.54 2141.01 45.31 o -5 19 0 860.00 735.24 38.58 o -2 19 0 418.03 329.91 35.27 o -19 20 0 567.52 564.37 31.71 o -16 20 0 20.53 9.68 32.48 o -13 20 0 4052.62 3976.27 56.85 o -10 20 0 1779.78 1594.16 43.92 o -7 20 0 191.24 166.27 32.77 o -4 20 0 192.83 135.62 33.82 o -1 20 0 173.82 134.03 29.10 o -18 21 0 38.58 100.53 32.98 o -15 21 0 120.14 174.77 39.32 o -12 21 0 4.25 11.85 34.21 o -9 21 0 274.38 259.94 35.70 o -6 21 0 133.35 174.52 36.33 o -3 21 0 141.60 103.46 43.24 o 0 21 0 641.04 658.44 33.91 o -20 22 0 85.17 47.90 38.00 o -17 22 0 1067.92 1117.81 52.28 o -14 22 0 1769.72 1691.97 49.79 o -11 22 0 270.16 333.64 36.42 o -8 22 0 381.16 379.60 62.20 o -5 22 0 45.39 52.84 35.74 o -2 22 0 25.45 -30.90 55.90 o -22 23 0 4.55 -11.90 39.52 o -19 23 0 448.61 542.17 41.15 o -16 23 0 1267.09 1296.68 46.54 o -13 23 0 2.88 -35.91 35.91 o -10 23 0 295.01 292.89 38.27 o -7 23 0 101.67 127.55 36.06 o -4 23 0 65.22 76.21 45.17 o -1 23 0 472.17 555.99 68.32 o -21 24 0 1436.55 1745.25 79.38 o -18 24 0 1422.54 1590.35 73.60 o -15 24 0 121.14 138.02 52.57 o -12 24 0 863.25 1037.08 62.64 o -9 24 0 2.89 38.50 49.91 o -6 24 0 618.00 565.71 59.53 o -3 24 0 464.42 784.44 65.90 o -20 25 0 80.87 100.55 60.87 o -17 25 0 50.34 111.51 56.13 o -14 25 0 135.33 144.24 57.46 o -11 25 0 2399.25 2883.78 89.30 o -8 25 0 107.91 182.15 57.76 o -5 25 0 180.72 119.95 60.72 o -19 26 0 532.53 617.69 64.57 o -16 26 0 223.63 202.20 43.45 o -13 26 0 772.15 835.74 48.37 o -10 26 0 440.78 567.07 46.48 o -7 26 0 312.69 357.94 61.16 o -1 1 1 9229.26 8430.01 95.53 o -3 2 1 3707.22 3993.51 16.76 o 0 2 1 2810.29 2956.93 15.29 o -5 3 1 50813.61 48603.65 77.23 o -2 3 1 0.03 20.54 9.76 o 1 3 1 3454.06 3283.79 41.23 o -7 4 1 1463.42 1477.05 27.92 o -4 4 1 8005.89 8398.76 80.44 o -1 4 1 1.73 30.36 11.75 o 2 4 1 436.80 620.13 18.44 o -9 5 1 8745.54 9387.30 47.59 o -6 5 1 9762.54 9332.99 38.67 o -3 5 1 21436.99 22992.00 128.02 o 0 5 1 8409.12 7873.00 48.02 o 3 5 1 3414.34 3657.06 32.58 o -11 6 1 1889.80 1838.42 28.99 o -8 6 1 1627.51 1717.45 24.71 o -5 6 1 1555.67 1864.32 18.85 o -2 6 1 183.19 264.72 59.31 o 1 6 1 78.85 129.44 16.48 o 4 6 1 2546.28 2463.09 37.99 o -13 7 1 260.37 219.77 24.24 o -10 7 1 30014.30 31964.60 366.82 o -7 7 1 6571.25 7411.78 80.52 o -4 7 1 572.03 369.13 17.16 o -1 7 1 16740.32 17380.81 46.74 o 2 7 1 3646.65 3347.03 32.04 o 5 7 1 66.31 45.46 39.54 o -15 8 1 2128.85 1922.56 39.06 o -12 8 1 612.39 800.22 25.95 o -9 8 1 56930.09 60097.32 472.77 o -6 8 1 2875.81 2977.84 28.95 o -3 8 1 220.01 198.31 16.86 o 0 8 1 3828.35 4078.38 43.97 o 3 8 1 0.45 -1.30 20.21 o 6 8 1 598.40 658.96 29.95 o -17 9 1 1695.65 1754.87 42.57 o -14 9 1 816.80 1002.98 41.39 o -11 9 1 5837.14 6176.39 79.75 o -8 9 1 1241.18 1194.86 26.75 o -5 9 1 3938.54 4332.73 69.68 o -2 9 1 1850.65 1538.28 45.39 o 1 9 1 13626.63 12935.32 115.46 o 4 9 1 235.69 204.07 25.30 o 7 9 1 5249.46 4807.11 53.77 o -19 10 1 2857.97 2932.21 54.42 o -16 10 1 233.75 301.63 44.95 o -13 10 1 1.34 -24.71 24.71 o -10 10 1 12391.81 13492.55 56.34 o -7 10 1 234.95 110.41 23.40 o -4 10 1 6112.60 7329.15 45.34 o -1 10 1 9195.31 9926.97 59.83 o 2 10 1 731.54 753.34 26.44 o 5 10 1 4008.46 3850.70 46.60 o 8 10 1 474.01 395.95 35.26 o -21 11 1 2563.45 2305.69 52.42 o -18 11 1 10.73 42.65 54.20 o -15 11 1 78.99 44.92 87.00 o -12 11 1 4421.45 5069.83 68.50 o -9 11 1 107.45 157.15 21.14 o -6 11 1 0.38 -0.36 19.56 o -3 11 1 849.96 889.14 50.28 o 0 11 1 7.78 21.68 17.99 o 3 11 1 2036.68 1948.98 40.35 o 6 11 1 10627.11 10317.90 76.64 o 9 11 1 11.50 -37.76 37.76 o -23 12 1 153.94 202.04 55.68 o -20 12 1 553.17 595.22 38.80 o -17 12 1 469.85 444.73 62.12 o -14 12 1 1325.81 1307.44 35.36 o -11 12 1 172.15 199.23 37.01 o -8 12 1 180.71 172.74 54.87 o -5 12 1 606.69 746.02 25.32 o -2 12 1 230.65 349.94 56.05 o 1 12 1 188.89 291.50 28.71 o 4 12 1 520.89 515.71 33.40 o 7 12 1 4836.08 4928.22 58.56 o 10 12 1 2312.67 2383.68 118.55 o -25 13 1 85.85 16.44 57.46 o -22 13 1 418.95 470.59 36.23 o -19 13 1 2033.00 1962.56 45.08 o -16 13 1 26.35 34.14 58.27 o -13 13 1 2459.90 2486.75 33.59 o -10 13 1 511.91 540.15 27.32 o -7 13 1 833.94 701.42 44.21 o -4 13 1 604.66 640.99 39.39 o -1 13 1 374.98 398.87 23.05 o 2 13 1 338.66 310.84 31.06 o 5 13 1 1356.99 1358.66 41.51 o 8 13 1 3839.02 3993.89 59.26 o 11 13 1 560.75 725.79 59.83 o -24 14 1 66.21 -4.29 55.98 o -21 14 1 39.14 -12.57 49.83 o -18 14 1 4734.53 4198.53 101.22 o -15 14 1 6.96 -7.30 24.64 o -12 14 1 279.24 314.26 37.76 o -9 14 1 1643.53 1550.76 62.35 o -6 14 1 1441.41 1288.34 33.59 o -3 14 1 1432.26 1478.69 35.63 o 0 14 1 662.70 593.56 27.17 o 3 14 1 254.22 210.25 32.07 o 6 14 1 32.00 0.00 53.98 o 9 14 1 76.59 70.17 36.44 o 12 14 1 1129.75 1308.57 93.67 o -26 15 1 2534.44 3154.93 63.96 o -23 15 1 398.47 467.43 88.78 o -20 15 1 893.51 735.74 42.80 o -17 15 1 1829.82 1580.85 60.72 o -14 15 1 520.21 503.98 33.40 o -11 15 1 3870.60 3858.80 48.32 o -8 15 1 5454.06 5081.62 81.08 o -5 15 1 2884.93 2904.94 43.61 o -2 15 1 407.47 377.52 32.08 o 1 15 1 162.31 149.40 38.72 o 4 15 1 3183.72 3178.48 53.93 o 7 15 1 723.96 664.24 41.49 o 10 15 1 105.11 24.58 57.61 o -25 16 1 58.02 155.94 52.72 o -22 16 1 156.01 140.18 36.93 o -19 16 1 622.22 666.81 69.08 o -16 16 1 610.73 545.57 28.49 o -13 16 1 87.72 109.42 30.91 o -10 16 1 15301.20 14785.00 84.35 o -7 16 1 3124.25 3078.17 46.25 o -4 16 1 10.01 -4.28 44.95 o -1 16 1 574.85 549.65 28.55 o 2 16 1 226.96 201.67 55.98 o 5 16 1 99.54 162.36 37.76 o 8 16 1 94.58 109.29 52.57 o -24 17 1 37.87 139.80 51.24 o -21 17 1 3024.75 2488.04 53.98 o -18 17 1 5841.02 5298.77 51.28 o -15 17 1 1482.16 1401.12 40.44 o -12 17 1 1783.40 1768.41 43.08 o -9 17 1 414.07 397.18 35.53 o -6 17 1 241.62 283.46 32.43 o -3 17 1 97.99 56.10 35.99 o 0 17 1 222.89 275.68 33.73 o 3 17 1 150.28 185.56 34.55 o 6 17 1 15.29 42.33 35.78 o 9 17 1 327.00 375.74 45.12 o -26 18 1 224.45 244.05 64.86 o -23 18 1 425.19 565.99 53.24 o -20 18 1 230.35 114.73 35.76 o -17 18 1 184.80 157.79 27.63 o -14 18 1 1.19 5.36 31.68 o -11 18 1 10710.94 10266.28 78.54 o -8 18 1 136.30 124.15 31.93 o -5 18 1 1594.94 1329.97 53.91 o -2 18 1 5249.56 4540.08 77.23 o 1 18 1 61.40 68.09 46.76 o 4 18 1 493.67 516.61 40.34 o 7 18 1 1389.05 1359.92 79.08 o -25 19 1 30.21 35.69 58.94 o -22 19 1 38.66 26.55 36.11 o -19 19 1 394.65 402.07 29.85 o -16 19 1 201.67 176.07 34.32 o -13 19 1 318.05 302.47 47.39 o -10 19 1 57.02 59.24 31.35 o -7 19 1 2180.15 2065.10 44.77 o -4 19 1 540.37 482.62 39.47 o -1 19 1 233.14 221.05 28.87 o 2 19 1 421.28 485.40 37.89 o 5 19 1 872.91 1163.85 69.16 o -24 20 1 94.39 207.18 54.79 o -21 20 1 425.48 448.41 32.38 o -18 20 1 65.61 82.22 33.91 o -15 20 1 906.78 986.60 40.51 o -12 20 1 1242.37 1271.43 42.55 o -9 20 1 2253.21 2108.20 58.50 o -6 20 1 115.68 67.86 41.32 o -3 20 1 752.94 609.09 36.70 o 0 20 1 102.90 54.00 29.42 o 3 20 1 48.42 75.53 37.56 o -23 21 1 3.76 -40.41 40.41 o -20 21 1 0.78 -21.14 29.02 o -17 21 1 344.47 394.89 36.54 o -14 21 1 361.57 339.86 36.65 o -11 21 1 3.19 22.51 31.76 o -8 21 1 364.45 295.33 37.05 o -5 21 1 1589.97 1489.28 43.93 o -2 21 1 258.31 199.09 37.65 o 1 21 1 58.34 76.12 37.15 o 4 21 1 392.25 443.24 65.90 o -22 22 1 3.65 -4.24 31.66 o -19 22 1 478.77 592.80 40.73 o -16 22 1 163.92 186.14 35.21 o -13 22 1 61.02 85.10 34.44 o -10 22 1 1.05 12.28 56.35 o -7 22 1 493.94 588.32 38.45 o -4 22 1 455.47 417.38 86.19 o -1 22 1 148.78 154.16 31.94 o 2 22 1 4.88 33.02 56.72 o -21 23 1 17.55 11.68 38.23 o -18 23 1 72.96 70.29 67.46 o -15 23 1 254.64 279.27 39.03 o -12 23 1 47.27 68.58 34.95 o -9 23 1 32.73 83.53 33.92 o -6 23 1 367.87 171.34 41.52 o -3 23 1 21.62 -50.26 66.05 o 0 23 1 9.14 18.90 46.55 o -20 24 1 40.19 63.83 58.20 o -17 24 1 90.13 110.77 54.50 o -14 24 1 9.88 49.17 50.94 o -11 24 1 618.28 600.36 62.94 o -8 24 1 135.62 204.66 55.09 o -5 24 1 2.22 -57.76 57.76 o -2 24 1 950.17 997.39 70.94 o -19 25 1 465.99 496.10 65.75 o -16 25 1 131.74 141.57 55.24 o -13 25 1 8.89 29.32 52.87 o -10 25 1 473.43 523.50 59.98 o -7 25 1 505.55 589.11 65.60 o -4 25 1 1090.17 1306.31 80.12 o -18 26 1 22.86 97.00 59.38 o -15 26 1 440.39 423.76 43.72 o -12 26 1 0.75 12.10 40.73 o -9 26 1 174.48 267.52 45.34 o 0 1 2 43997.21 44397.71 191.57 o -2 2 2 12456.55 12056.82 93.00 o 1 2 2 24404.97 23596.37 74.79 o -4 3 2 1776.18 1371.92 20.10 o -1 3 2 6152.87 6431.29 42.65 o 2 3 2 518.05 669.22 25.77 o -6 4 2 5369.68 5159.49 45.76 o -3 4 2 4419.73 4166.01 27.33 o 0 4 2 22.76 -3.11 21.77 o 3 4 2 543.13 639.46 26.95 o -8 5 2 4260.91 4800.66 49.76 o -5 5 2 12147.66 13289.64 47.49 o -2 5 2 3365.95 2921.69 34.80 o 1 5 2 21208.03 21108.89 86.78 o 4 5 2 1998.41 2428.84 41.47 o -10 6 2 442.25 415.84 30.80 o -7 6 2 11377.07 11201.65 83.52 o -4 6 2 2739.75 3016.91 37.47 o -1 6 2 909.75 1027.75 27.54 o 2 6 2 555.85 636.05 29.03 o 5 6 2 55.15 43.54 28.73 o -12 7 2 939.80 1011.76 37.47 o -9 7 2 4697.70 5006.66 54.94 o -6 7 2 85.50 163.72 16.01 o -3 7 2 543.03 545.86 25.77 o 0 7 2 20097.62 21556.12 96.56 o 3 7 2 666.14 752.89 33.76 o 6 7 2 127.98 83.23 35.69 o -14 8 2 637.99 608.65 40.58 o -11 8 2 55.80 158.31 29.91 o -8 8 2 2026.39 2344.21 33.17 o -5 8 2 1547.31 1650.62 34.65 o -2 8 2 36376.46 37683.52 128.39 o 1 8 2 11642.13 12342.94 82.93 o 4 8 2 1823.11 1805.82 46.06 o 7 8 2 102.30 84.71 41.47 o -16 9 2 4587.58 4722.92 75.82 o -13 9 2 325.96 382.22 36.73 o -10 9 2 40.03 52.12 19.99 o -7 9 2 595.92 697.21 30.06 o -4 9 2 292.28 522.46 30.06 o -1 9 2 23767.46 25591.45 115.21 o 2 9 2 3558.66 3903.97 55.83 o 5 9 2 6584.44 6344.66 76.86 o 8 9 2 23529.47 22897.82 153.13 o -18 10 2 1341.16 1303.79 57.02 o -15 10 2 176.31 208.81 41.02 o -12 10 2 900.56 888.55 41.17 o -9 10 2 351.31 280.91 39.54 o -6 10 2 1221.66 1498.83 38.36 o -3 10 2 24722.10 26832.75 120.55 o 0 10 2 2858.34 3459.70 53.76 o 3 10 2 590.47 537.72 38.95 o 6 10 2 308.85 338.39 47.24 o 9 10 2 239.69 268.79 45.91 o -20 11 2 12.05 73.45 43.39 o -17 11 2 1409.63 1298.02 58.50 o -14 11 2 559.52 660.04 42.06 o -11 11 2 7.90 139.55 24.51 o -8 11 2 2679.62 2800.84 46.50 o -5 11 2 1381.66 1259.51 37.62 o -2 11 2 14208.00 15374.80 99.22 o 1 11 2 2604.04 2442.17 53.02 o 4 11 2 1105.34 1107.28 48.57 o 7 11 2 593.57 506.03 51.54 o 10 11 2 894.68 822.05 61.01 o -22 12 2 303.42 358.97 50.20 o -19 12 2 17.82 31.40 41.61 o -16 12 2 497.44 603.17 48.72 o -13 12 2 2144.84 2139.05 38.69 o -10 12 2 6268.68 6326.00 71.38 o -7 12 2 4166.19 3968.39 56.72 o -4 12 2 4951.18 5378.07 65.01 o -1 12 2 1.62 85.00 30.51 o 2 12 2 1230.11 1143.85 47.98 o 5 12 2 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