#------------------------------------------------------------------------------ #$Date: 2011-11-08 16:24:06 +0200 (Tue, 08 Nov 2011) $ #$Revision: 29951 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/19/2231997.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_2231997_Fobs loop_ _publ_author_name 'Wan, Wen-qian' 'Wang, Kai' 'Hu, Yong-hong' 'Shen, Fei' 'Yang, Wen-ge' _publ_section_title ; 1-{(1Z)-1-[6-(4-Chlorophenoxy)hexyloxy]-1-(2,4-difluorophenyl)prop-1-en-2-yl}-1H-1,2,4-triazol-4-ium nitrate ; _journal_coeditor_code NC2240 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2617 _journal_volume 67 _journal_year 2011 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 105.205 _cell_angle_gamma 90.000 _cell_length_a 35.5376 _cell_length_b 8.5550 _cell_length_c 17.0720 _exptl_crystal_F_000 2128.00 _reflns_d_resolution_high 0.8264 _[local]_cod_data_source_file nc2240Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' X in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 569.92 _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 0 159.30 248.55 7.03 o 4 0 0 5210.91 6002.64 53.98 o 6 0 0 8220.43 6964.44 86.26 o 8 0 0 8998.77 7927.80 115.61 o 10 0 0 2304.78 2847.11 75.89 o 12 0 0 3942.46 3682.11 89.79 o 14 0 0 35404.95 37901.72 330.39 o 16 0 0 2853.93 4236.66 145.58 o 18 0 0 2867.09 3730.19 245.65 o 20 0 0 88.01 135.97 91.60 o 22 0 0 22.08 52.00 180.53 o 24 0 0 348.31 280.30 71.78 o 26 0 0 1572.12 1571.21 146.81 o 28 0 0 1365.27 1474.03 163.95 o 30 0 0 1617.87 1918.40 133.25 o 32 0 0 7.97 -45.67 82.00 o 34 0 0 594.99 500.70 134.08 o 36 0 0 386.22 179.32 107.88 o 38 0 0 860.25 1025.63 156.21 o 40 0 0 4.22 -105.61 105.61 o 1 1 0 1082.89 2226.71 175.79 o 3 1 0 12907.19 14512.61 87.39 o 5 1 0 18409.50 20517.71 293.78 o 7 1 0 1237.98 1195.90 40.59 o 9 1 0 10064.69 10491.29 103.01 o 11 1 0 2245.72 2226.82 58.54 o 13 1 0 0.21 78.21 27.98 o 15 1 0 718.07 858.28 62.33 o 17 1 0 250.64 142.42 32.56 o 19 1 0 155.79 158.61 34.79 o 21 1 0 1817.66 1773.82 87.67 o 23 1 0 6.16 18.96 38.93 o 25 1 0 1208.84 1290.46 110.20 o 27 1 0 87.88 92.69 52.79 o 29 1 0 1338.27 1415.06 89.10 o 31 1 0 1049.89 1002.42 157.14 o 33 1 0 339.23 331.66 137.22 o 35 1 0 0.01 -88.96 100.64 o 37 1 0 40.55 120.74 61.53 o 39 1 0 75.31 89.84 72.39 o 41 1 0 3.33 2.70 77.22 o 0 2 0 2588.59 2566.62 71.65 o 2 2 0 62646.71 62229.94 2470.95 o 4 2 0 34694.64 36140.65 308.25 o 6 2 0 12887.71 14360.71 172.90 o 8 2 0 6567.07 6147.32 85.61 o 10 2 0 992.93 1024.74 46.30 o 12 2 0 2378.81 2198.32 95.91 o 14 2 0 11320.13 12894.50 305.99 o 16 2 0 2495.58 2684.89 83.42 o 18 2 0 4312.39 4495.60 207.38 o 20 2 0 543.92 570.98 51.25 o 22 2 0 29.99 -9.14 42.15 o 24 2 0 509.04 592.32 59.37 o 26 2 0 17.90 126.29 43.33 o 28 2 0 556.01 557.90 67.94 o 30 2 0 456.71 464.26 71.01 o 32 2 0 779.09 811.79 87.14 o 34 2 0 402.64 324.74 158.89 o 36 2 0 695.70 620.84 98.87 o 38 2 0 35.44 66.08 75.75 o 40 2 0 82.58 -12.64 113.29 o 1 3 0 9249.46 9465.70 164.77 o 3 3 0 4874.79 5169.36 98.22 o 5 3 0 6189.44 6425.15 97.83 o 7 3 0 7649.55 7525.00 105.52 o 9 3 0 5650.21 5256.60 104.62 o 11 3 0 345.05 302.26 38.16 o 13 3 0 14069.88 13750.04 160.77 o 15 3 0 1873.77 2025.10 123.84 o 17 3 0 84.78 37.43 36.20 o 19 3 0 7.94 9.20 33.17 o 21 3 0 337.49 303.42 127.30 o 23 3 0 88.74 67.60 94.78 o 25 3 0 203.38 159.89 108.78 o 27 3 0 519.10 331.77 68.58 o 29 3 0 509.84 703.49 71.78 o 31 3 0 502.28 462.05 74.06 o 33 3 0 457.62 569.50 87.78 o 35 3 0 113.12 256.80 64.60 o 37 3 0 55.70 -79.66 79.66 o 39 3 0 320.98 357.63 93.83 o 0 4 0 13399.72 13430.47 215.66 o 2 4 0 13541.83 13731.60 153.14 o 4 4 0 72.22 155.94 44.56 o 6 4 0 68.42 40.31 31.90 o 8 4 0 2131.02 2100.98 109.41 o 10 4 0 139.39 148.96 36.85 o 12 4 0 1105.78 1169.42 72.79 o 14 4 0 620.83 459.59 53.63 o 16 4 0 16.59 -27.24 41.43 o 18 4 0 1033.95 901.75 65.92 o 20 4 0 104.04 37.20 120.06 o 22 4 0 24.07 77.15 65.89 o 24 4 0 5.58 -30.48 48.75 o 26 4 0 238.96 100.43 119.61 o 28 4 0 57.64 39.25 78.53 o 30 4 0 93.43 104.25 88.01 o 32 4 0 39.95 64.35 115.09 o 34 4 0 62.79 -18.09 78.39 o 36 4 0 8.36 62.89 107.87 o 38 4 0 3.15 60.48 72.42 o 1 5 0 11048.64 10057.85 159.25 o 3 5 0 468.48 465.28 49.23 o 5 5 0 583.35 563.93 52.25 o 7 5 0 3690.11 3474.33 100.79 o 9 5 0 151.09 161.04 42.54 o 11 5 0 405.33 419.16 55.09 o 13 5 0 9.74 78.46 38.54 o 15 5 0 1767.82 1705.19 87.07 o 17 5 0 636.69 693.96 66.03 o 19 5 0 40.66 104.59 75.82 o 21 5 0 678.70 665.50 70.87 o 23 5 0 168.40 127.53 61.53 o 25 5 0 0.11 24.82 67.25 o 27 5 0 138.44 219.57 56.28 o 29 5 0 208.36 170.90 68.16 o 31 5 0 161.20 158.23 68.29 o 33 5 0 21.41 76.88 69.26 o 35 5 0 109.28 180.63 131.34 o 0 6 0 1084.49 1060.43 111.10 o 2 6 0 70.26 42.20 47.86 o 4 6 0 242.67 270.36 51.06 o 6 6 0 108.65 115.17 47.22 o 8 6 0 214.23 166.88 47.82 o 10 6 0 120.82 92.12 51.51 o 12 6 0 128.05 48.92 52.29 o 14 6 0 0.74 -3.19 42.75 o 16 6 0 370.13 427.36 58.62 o 18 6 0 1.65 -13.23 57.76 o 20 6 0 27.33 27.41 53.29 o 22 6 0 304.13 278.98 69.44 o 24 6 0 23.37 110.57 72.66 o 26 6 0 13.23 77.04 56.71 o 28 6 0 7.60 -33.64 89.81 o 30 6 0 26.45 2.72 71.91 o 32 6 0 36.46 -23.47 66.52 o 1 7 0 0.16 32.54 51.00 o 3 7 0 16.75 35.17 49.67 o 5 7 0 450.29 444.59 112.41 o 7 7 0 136.03 150.86 71.31 o 9 7 0 118.23 41.32 60.96 o 11 7 0 0.49 44.22 111.03 o 13 7 0 71.36 77.42 60.01 o 15 7 0 299.89 422.72 98.40 o 17 7 0 1.86 5.54 53.33 o 19 7 0 526.16 437.57 94.80 o 21 7 0 250.53 263.96 73.13 o 23 7 0 23.96 37.77 125.47 o 25 7 0 23.58 17.03 68.51 o 27 7 0 29.98 57.04 68.61 o 29 7 0 30.33 -43.99 76.39 o 0 8 0 95.56 64.09 91.17 o 2 8 0 25.38 -31.02 64.09 o 4 8 0 0.06 44.08 50.63 o 6 8 0 6.01 3.36 59.04 o 8 8 0 101.32 36.91 106.97 o 10 8 0 37.11 24.07 62.95 o 12 8 0 104.73 150.89 63.04 o 14 8 0 91.00 173.81 62.21 o 16 8 0 74.03 57.77 57.57 o 18 8 0 72.94 148.54 67.86 o 20 8 0 24.41 78.27 88.91 o 22 8 0 9.62 14.32 67.96 o 24 8 0 1.80 -19.34 69.10 o 26 8 0 0.24 25.07 76.31 o 1 9 0 219.56 183.51 79.56 o 3 9 0 31.48 -42.34 83.50 o 5 9 0 3.09 13.43 65.39 o 7 9 0 174.15 164.09 75.76 o 9 9 0 240.70 303.79 82.89 o 11 9 0 55.29 144.77 145.78 o 13 9 0 0.01 7.97 112.83 o 15 9 0 1.42 38.33 71.35 o 17 9 0 0.03 17.57 72.55 o 19 9 0 6.55 -81.97 81.97 o 0 10 0 4.90 -38.81 101.10 o 2 10 0 18.85 58.81 86.65 o 4 10 0 24.21 92.07 81.70 o 6 10 0 100.90 115.45 83.05 o 8 10 0 59.14 100.08 133.59 o 10 10 0 0.01 75.29 77.20 o -41 1 1 2.74 -41.88 157.51 o -39 1 1 63.05 56.45 69.63 o -37 1 1 42.61 -25.27 72.73 o -35 1 1 84.92 26.79 74.92 o -33 1 1 594.66 728.57 105.19 o -31 1 1 192.20 288.87 60.48 o -29 1 1 106.76 156.69 92.53 o -27 1 1 12.94 47.32 56.87 o -25 1 1 4863.24 4491.88 124.48 o -23 1 1 302.03 388.88 54.17 o -21 1 1 1159.93 1211.88 105.70 o -19 1 1 8.54 36.20 29.55 o -17 1 1 2139.32 2198.67 72.26 o -15 1 1 55.51 48.35 24.52 o -13 1 1 5351.68 5016.93 88.61 o -11 1 1 587.33 558.67 32.25 o -9 1 1 3695.97 3974.95 68.36 o -7 1 1 2437.63 2272.85 94.30 o -5 1 1 20385.48 23082.41 299.90 o -3 1 1 19993.79 22106.51 285.97 o -1 1 1 3215.73 3767.29 44.17 o 1 1 1 51082.02 51158.95 815.81 o 3 1 1 2225.21 2431.76 74.44 o 5 1 1 42021.27 47581.32 3221.81 o 7 1 1 269.75 252.88 21.38 o 9 1 1 27439.52 28330.56 512.40 o 11 1 1 1383.04 1432.11 50.18 o 13 1 1 12287.80 12124.02 132.18 o 15 1 1 3722.47 3824.51 90.30 o 17 1 1 6935.32 6226.71 122.28 o 19 1 1 2530.13 2561.06 83.76 o 21 1 1 1635.15 1488.52 101.66 o 23 1 1 4133.36 3857.01 113.48 o 25 1 1 42.28 54.01 47.22 o 27 1 1 2015.89 2263.54 100.56 o 29 1 1 279.42 246.06 87.57 o 31 1 1 121.84 157.00 58.98 o 33 1 1 8.60 56.90 79.88 o 35 1 1 773.05 813.01 89.86 o 37 1 1 134.25 231.02 68.05 o 39 1 1 40.36 127.70 119.15 o -40 2 1 61.55 -68.57 82.59 o -38 2 1 96.31 -1.02 78.77 o -36 2 1 188.67 190.46 71.35 o -34 2 1 870.41 925.71 97.07 o -32 2 1 195.41 272.88 65.52 o -30 2 1 277.02 328.88 89.37 o -28 2 1 245.31 240.13 54.58 o -26 2 1 35.08 -36.79 45.37 o -24 2 1 1325.20 1076.43 76.02 o -22 2 1 7103.79 6560.30 139.79 o -20 2 1 1666.65 1604.52 72.21 o -18 2 1 74.68 62.30 33.93 o -16 2 1 5123.53 5071.29 107.36 o -14 2 1 400.40 331.50 37.95 o -12 2 1 15785.14 15919.01 510.14 o -10 2 1 2148.17 2091.98 58.19 o -8 2 1 788.76 785.83 36.99 o -6 2 1 3889.24 3242.17 64.20 o -4 2 1 17419.66 19691.63 956.98 o -2 2 1 47484.96 52651.77 917.60 o 0 2 1 67622.61 71995.85 4219.81 o 2 2 1 98527.09 97849.68 3101.29 o 4 2 1 1061.06 1119.94 70.07 o 6 2 1 158140.44 158392.22 1921.94 o 8 2 1 2499.03 2499.06 75.15 o 10 2 1 843.20 812.71 43.12 o 12 2 1 9673.94 11140.80 385.92 o 14 2 1 20949.37 22992.94 589.31 o 16 2 1 951.68 939.27 93.04 o 18 2 1 48.57 34.90 34.18 o 20 2 1 1380.94 1465.51 117.45 o 22 2 1 1173.91 1194.24 109.75 o 24 2 1 16.68 -13.64 43.30 o 26 2 1 115.45 68.84 49.74 o 28 2 1 1535.17 1218.81 154.93 o 30 2 1 34.12 75.58 57.55 o 32 2 1 146.62 37.24 97.94 o 34 2 1 19.74 -35.52 62.31 o 36 2 1 16.02 -27.61 64.50 o 38 2 1 26.49 163.65 67.87 o -39 3 1 21.30 83.04 121.41 o -37 3 1 97.00 309.67 135.85 o -35 3 1 21.15 -80.20 84.40 o -33 3 1 60.32 58.18 68.60 o -31 3 1 1165.73 1353.29 90.58 o -29 3 1 140.73 164.79 84.40 o -27 3 1 3.18 42.91 42.80 o -25 3 1 0.27 -8.24 109.67 o -23 3 1 2921.06 2657.71 97.77 o -21 3 1 216.79 148.46 60.94 o -19 3 1 2441.00 2414.86 86.63 o -17 3 1 245.15 203.45 40.16 o -15 3 1 3106.03 3268.65 91.97 o -13 3 1 605.49 460.57 45.58 o -11 3 1 964.73 1245.80 54.84 o -9 3 1 4454.16 4597.54 180.88 o -7 3 1 6270.71 6086.52 102.17 o -5 3 1 378.39 399.59 65.02 o -3 3 1 77.05 52.98 37.01 o -1 3 1 4810.63 4643.35 215.17 o 1 3 1 45725.00 48234.36 988.23 o 3 3 1 5625.87 5446.42 169.45 o 5 3 1 3923.43 3781.94 81.40 o 7 3 1 319.94 380.65 31.85 o 9 3 1 2328.42 2380.79 128.46 o 11 3 1 5835.63 5692.48 109.07 o 13 3 1 789.79 1125.23 127.81 o 15 3 1 9890.66 9906.75 154.97 o 17 3 1 1118.23 1189.39 61.64 o 19 3 1 211.96 131.99 82.60 o 21 3 1 233.07 257.81 46.84 o 23 3 1 460.82 443.12 57.78 o 25 3 1 329.09 220.37 59.28 o 27 3 1 609.69 525.82 71.17 o 29 3 1 534.69 545.49 70.93 o 31 3 1 77.50 68.38 65.10 o 33 3 1 0.29 69.33 67.97 o 35 3 1 13.78 2.07 72.08 o 37 3 1 14.32 48.77 103.35 o -38 4 1 12.30 -14.79 74.99 o -36 4 1 8.48 -43.86 106.51 o -34 4 1 53.36 15.26 66.23 o -32 4 1 114.17 156.44 65.78 o -30 4 1 10.01 76.00 83.04 o -28 4 1 18.48 -14.63 69.96 o -26 4 1 608.78 507.49 69.25 o -24 4 1 701.28 731.48 69.28 o -22 4 1 26.93 17.39 46.58 o -20 4 1 201.25 92.62 51.36 o -18 4 1 1983.00 1823.36 84.93 o -16 4 1 4160.99 3978.34 166.10 o -14 4 1 446.12 386.82 80.36 o -12 4 1 8929.48 8839.66 395.30 o -10 4 1 3133.81 2898.34 87.97 o -8 4 1 1.09 21.12 31.55 o -6 4 1 26.39 30.24 28.72 o -4 4 1 11103.13 11202.39 139.54 o -2 4 1 6102.02 5944.92 322.69 o 0 4 1 400.40 397.79 40.21 o 2 4 1 4593.78 4406.79 96.45 o 4 4 1 2.99 31.34 32.48 o 6 4 1 60.55 27.84 35.04 o 8 4 1 3738.18 3741.74 130.83 o 10 4 1 1670.98 1709.23 69.98 o 12 4 1 116.11 90.65 40.84 o 14 4 1 238.72 167.35 88.47 o 16 4 1 748.09 685.73 60.32 o 18 4 1 341.16 309.28 50.75 o 20 4 1 24.19 -10.42 45.23 o 22 4 1 38.44 -7.75 76.27 o 24 4 1 341.29 335.97 57.36 o 26 4 1 43.90 -28.12 54.61 o 28 4 1 76.82 2.95 52.31 o 30 4 1 55.36 56.47 97.94 o 32 4 1 123.92 192.00 65.55 o 34 4 1 245.23 300.73 93.88 o 36 4 1 33.80 -55.51 79.94 o -35 5 1 31.72 172.41 73.12 o -33 5 1 3.44 15.99 184.14 o -31 5 1 17.82 123.53 60.89 o -29 5 1 4.98 -46.77 57.43 o -27 5 1 36.06 22.20 54.57 o -25 5 1 332.38 351.02 64.48 o -23 5 1 385.15 419.48 147.16 o -21 5 1 76.87 139.49 67.70 o -19 5 1 169.75 150.07 51.67 o -17 5 1 1291.39 1196.06 107.04 o -15 5 1 62.65 54.41 46.58 o -13 5 1 240.25 265.40 51.36 o -11 5 1 5399.79 5325.12 128.71 o -9 5 1 1846.44 1936.55 105.74 o -7 5 1 401.78 473.87 50.73 o -5 5 1 514.20 590.87 124.16 o -3 5 1 2786.58 2843.35 91.10 o -1 5 1 52.19 102.09 38.92 o 1 5 1 1076.93 1072.42 63.87 o 3 5 1 243.40 201.75 42.13 o 5 5 1 232.54 263.72 42.49 o 7 5 1 6.81 -13.73 36.43 o 9 5 1 17.79 16.92 83.95 o 11 5 1 632.01 718.10 77.21 o 13 5 1 52.24 32.23 43.44 o 15 5 1 16.45 60.02 39.70 o 17 5 1 168.29 146.24 49.04 o 19 5 1 283.68 278.91 53.71 o 21 5 1 7.26 17.25 53.16 o 23 5 1 34.38 47.60 51.38 o 25 5 1 15.83 -47.39 56.16 o 27 5 1 166.16 3.78 66.96 o 29 5 1 49.92 68.28 81.69 o 31 5 1 90.21 -15.87 83.05 o 33 5 1 26.70 -34.20 76.04 o 35 5 1 13.22 160.85 123.66 o -34 6 1 5.84 24.64 70.07 o -32 6 1 73.30 61.24 65.73 o -30 6 1 11.08 48.37 147.58 o -28 6 1 36.05 33.94 62.23 o -26 6 1 0.89 -57.17 57.17 o -24 6 1 557.03 624.73 98.41 o -22 6 1 22.55 21.96 61.23 o -20 6 1 0.17 36.46 51.69 o -18 6 1 280.57 373.27 83.96 o -16 6 1 29.08 -34.19 51.78 o -14 6 1 109.23 78.82 47.03 o -12 6 1 185.51 190.64 49.10 o -10 6 1 1430.28 1576.80 83.91 o 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