#------------------------------------------------------------------------------ #$Date: 2012-02-14 12:59:18 +0200 (Tue, 14 Feb 2012) $ #$Revision: 34292 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/32/2233242.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_2233242_Fobs loop_ _publ_author_name 'Zhang, Ling' 'Damu, Guri L. V.' 'Lv, Jing-Song' 'Geng, Rong-Xia' 'Zhou, Cheng-He' _publ_section_title ; 1H-1,2,4-Triazol-4-ium (3,4-dichlorophenyl)methanesulfonate ; _journal_coeditor_code LH5392 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o131 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 94.330 _cell_angle_beta 98.387 _cell_angle_gamma 92.292 _cell_length_a 5.2430 _cell_length_b 8.2970 _cell_length_c 14.5656 _exptl_crystal_F_000 316.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file lh5392Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 6_2_0m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 100.71 _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 1 0 0 594.43 638.01 14.04 o 3 0 0 1.37 1.50 0.41 o 4 0 0 401.59 431.25 6.67 o 5 0 0 76.62 73.09 3.57 o 6 0 0 9.58 9.63 1.65 o -6 1 0 4.24 7.35 1.71 o -5 1 0 0.11 0.60 0.44 o -4 1 0 164.28 143.58 3.21 o -3 1 0 228.59 207.88 3.05 o -2 1 0 3054.33 3074.40 38.40 o -1 1 0 2909.81 3172.19 64.23 o 0 1 0 280.40 245.85 5.29 o 1 1 0 2905.36 2816.08 74.76 o 2 1 0 1603.24 1518.14 22.83 o 3 1 0 55.90 55.20 1.43 o 4 1 0 99.16 91.20 2.50 o 5 1 0 146.68 163.68 3.05 o -6 2 0 3.80 5.18 3.37 o -5 2 0 72.99 59.27 2.53 o -4 2 0 140.68 156.40 4.29 o -3 2 0 264.97 237.97 3.35 o -2 2 0 150.55 129.21 2.40 o -1 2 0 588.13 494.98 9.10 o 0 2 0 4086.09 3598.26 102.36 o 1 2 0 19.87 21.02 0.78 o 2 2 0 120.58 125.56 1.91 o 3 2 0 1505.18 1530.18 20.61 o 4 2 0 391.76 385.16 5.25 o 5 2 0 14.45 11.27 1.06 o -5 3 0 8.49 8.66 1.19 o -4 3 0 173.01 186.97 4.97 o -3 3 0 24.67 28.40 1.44 o -2 3 0 194.38 192.54 4.39 o -1 3 0 2423.14 2418.29 35.55 o 0 3 0 10.63 15.52 0.78 o 1 3 0 739.04 699.52 9.58 o 2 3 0 574.77 608.99 7.89 o 3 3 0 0.07 0.37 0.32 o 4 3 0 377.25 411.09 6.85 o 5 3 0 59.44 53.21 2.07 o -5 4 0 9.10 17.57 1.65 o -4 4 0 65.62 68.03 2.69 o -3 4 0 831.45 799.39 15.43 o -2 4 0 110.48 104.55 3.79 o -1 4 0 4.27 12.21 0.81 o 0 4 0 135.45 186.86 3.02 o 1 4 0 969.24 933.57 11.66 o 2 4 0 458.42 482.75 6.53 o 3 4 0 414.31 375.35 6.01 o 4 4 0 19.18 25.14 1.38 o 5 4 0 0.03 0.64 0.56 o -5 5 0 40.92 42.57 2.60 o -4 5 0 0.30 0.28 1.01 o -3 5 0 68.92 69.70 2.84 o -2 5 0 122.46 124.06 3.45 o -1 5 0 793.77 778.02 9.82 o 0 5 0 269.23 314.53 4.83 o 1 5 0 0.37 0.07 0.27 o 2 5 0 288.22 268.27 4.55 o 3 5 0 190.54 175.53 5.58 o 4 5 0 191.72 193.41 5.34 o 5 5 0 1.45 2.09 0.74 o -5 6 0 5.77 3.06 1.68 o -4 6 0 5.81 2.74 0.84 o -3 6 0 239.55 247.20 6.19 o -2 6 0 30.45 24.38 1.60 o -1 6 0 1.62 2.47 0.57 o 0 6 0 901.32 856.24 11.94 o 1 6 0 68.84 74.29 2.68 o 2 6 0 83.37 97.27 4.33 o 3 6 0 2.19 2.20 0.58 o 4 6 0 0.38 0.91 0.57 o -4 7 0 21.37 23.65 2.03 o -3 7 0 69.85 63.61 2.72 o -2 7 0 38.69 37.30 1.89 o -1 7 0 0.94 2.09 0.83 o 0 7 0 14.47 15.63 0.96 o 1 7 0 278.82 254.58 4.54 o 2 7 0 6.01 5.62 0.83 o 3 7 0 17.19 15.06 2.04 o 4 7 0 20.94 18.33 1.53 o -3 8 0 9.56 12.58 2.49 o -2 8 0 72.98 68.33 3.38 o -1 8 0 55.91 54.94 2.81 o 0 8 0 135.08 139.75 4.88 o 1 8 0 14.48 21.87 1.53 o 2 8 0 18.91 18.06 1.36 o 3 8 0 16.05 21.11 1.89 o -2 9 0 9.17 7.64 1.36 o -1 9 0 51.68 49.02 3.69 o 0 9 0 4.18 3.16 0.92 o 1 9 0 185.92 188.70 4.40 o 2 9 0 69.20 68.26 2.45 o -2 -9 1 54.21 65.57 2.40 o -1 -9 1 200.54 199.85 4.58 o 0 -9 1 28.28 25.66 2.06 o 1 -9 1 7.65 6.68 1.21 o 2 -9 1 96.11 107.25 4.58 o -3 -8 1 47.04 49.95 2.10 o -2 -8 1 22.65 29.35 2.22 o -1 -8 1 1.73 3.76 0.75 o 0 -8 1 755.64 753.20 30.19 o 1 -8 1 65.63 62.43 2.99 o 2 -8 1 1.21 4.38 0.97 o 3 -8 1 34.45 38.75 3.29 o -4 -7 1 61.14 65.29 3.10 o -3 -7 1 183.73 184.33 4.34 o -2 -7 1 5.17 6.03 0.76 o -1 -7 1 622.50 614.86 9.21 o 0 -7 1 119.16 113.48 2.47 o 1 -7 1 782.43 752.06 17.80 o 2 -7 1 108.12 103.98 3.36 o 3 -7 1 5.79 8.54 1.75 o 4 -7 1 9.25 7.76 1.22 o -4 -6 1 4.38 5.96 1.03 o -3 -6 1 87.61 90.45 2.62 o -2 -6 1 177.77 181.05 3.53 o -1 -6 1 1511.72 1543.63 20.88 o 0 -6 1 187.73 176.72 2.85 o 1 -6 1 280.06 285.46 5.33 o 2 -6 1 0.47 1.00 0.48 o 3 -6 1 193.07 184.65 5.04 o 4 -6 1 1.11 -0.01 0.66 o 5 -6 1 0.03 0.31 0.65 o -5 -5 1 61.66 58.43 2.37 o -4 -5 1 15.70 25.87 1.74 o -3 -5 1 92.72 94.70 4.74 o -2 -5 1 1.68 4.72 0.55 o -1 -5 1 1470.63 1520.37 18.63 o 0 -5 1 47.07 53.79 1.19 o 1 -5 1 100.40 119.11 2.14 o 2 -5 1 9.63 12.86 1.12 o 3 -5 1 96.49 107.72 3.74 o 4 -5 1 384.37 385.03 8.87 o 5 -5 1 35.19 32.37 2.29 o -5 -4 1 27.37 31.44 1.95 o -4 -4 1 5.13 5.69 0.93 o -3 -4 1 394.54 413.66 6.93 o -2 -4 1 275.07 309.52 6.49 o -1 -4 1 1.06 1.81 0.36 o 0 -4 1 248.79 265.57 4.08 o 1 -4 1 666.08 700.39 8.75 o 2 -4 1 198.58 205.87 4.77 o 3 -4 1 1154.28 1078.17 20.19 o 4 -4 1 7.07 3.90 1.08 o 5 -4 1 8.96 8.45 1.15 o -5 -3 1 77.98 92.14 2.79 o -4 -3 1 4.67 2.77 0.56 o -3 -3 1 53.06 60.33 2.08 o -2 -3 1 68.54 72.54 3.74 o -1 -3 1 1117.74 1165.55 40.13 o 0 -3 1 257.52 252.44 4.41 o 1 -3 1 354.38 341.68 7.16 o 2 -3 1 488.30 519.78 10.04 o 3 -3 1 52.89 59.98 2.66 o 4 -3 1 297.28 290.41 6.86 o 5 -3 1 0.39 1.88 0.56 o -5 -2 1 94.48 92.72 2.14 o -4 -2 1 155.91 172.35 3.08 o -3 -2 1 21.59 25.17 1.08 o -2 -2 1 1085.40 1198.64 16.36 o -1 -2 1 606.53 612.83 10.27 o 0 -2 1 3017.48 3120.10 80.30 o 1 -2 1 1048.58 990.18 14.78 o 2 -2 1 91.90 111.87 1.89 o 3 -2 1 236.86 282.90 4.39 o 4 -2 1 14.41 13.38 1.26 o 5 -2 1 78.29 87.49 3.19 o 6 -2 1 21.77 21.87 2.40 o -5 -1 1 27.72 31.99 1.11 o -4 -1 1 93.81 89.26 2.58 o -3 -1 1 26.44 25.56 1.53 o -2 -1 1 3.66 1.18 0.33 o -1 -1 1 247.56 206.25 2.77 o 0 -1 1 2.39 0.01 0.07 o 1 -1 1 1612.58 1664.88 28.26 o 2 -1 1 960.88 1112.62 14.76 o 3 -1 1 104.55 104.85 1.80 o 4 -1 1 1.35 0.49 0.31 o 5 -1 1 0.01 0.42 0.44 o 6 -1 1 13.53 14.92 2.05 o -6 0 1 10.97 8.72 2.03 o -5 0 1 72.31 75.36 2.80 o -4 0 1 114.26 136.23 2.47 o -3 0 1 597.57 616.57 10.03 o -2 0 1 226.33 257.03 5.18 o -1 0 1 3332.84 3663.66 141.75 o 1 0 1 1107.12 978.31 12.78 o 2 0 1 51.78 71.50 1.40 o 3 0 1 44.42 49.90 1.15 o 4 0 1 0.01 0.88 0.31 o 5 0 1 158.20 141.20 8.27 o 6 0 1 26.65 29.29 4.66 o -6 1 1 13.09 14.44 1.44 o -5 1 1 20.03 23.89 1.69 o -4 1 1 23.00 24.63 1.13 o -3 1 1 1091.17 1224.10 15.17 o -2 1 1 1232.15 1237.78 16.57 o -1 1 1 2299.84 2321.16 34.52 o 0 1 1 104.26 95.26 3.23 o 1 1 1 2778.10 2655.21 63.12 o 2 1 1 23.06 17.11 0.73 o 3 1 1 291.29 279.61 4.49 o 4 1 1 263.88 289.50 4.46 o 5 1 1 21.07 20.74 1.39 o 6 1 1 1.67 2.38 2.03 o -6 2 1 0.81 0.64 0.61 o -5 2 1 13.00 10.42 1.24 o -4 2 1 95.03 87.83 4.32 o -3 2 1 454.80 489.09 7.10 o -2 2 1 382.97 382.16 6.41 o -1 2 1 15.47 12.38 0.49 o 0 2 1 38.74 36.73 0.69 o 1 2 1 462.18 468.48 6.49 o 2 2 1 1767.84 1658.76 24.21 o 3 2 1 269.24 230.36 4.11 o 4 2 1 162.32 155.91 2.84 o 5 2 1 186.81 186.51 4.26 o -5 3 1 0.06 -0.01 0.48 o -4 3 1 57.49 64.74 2.50 o -3 3 1 19.67 17.36 1.27 o -2 3 1 238.71 258.49 5.55 o -1 3 1 73.54 78.50 1.67 o 0 3 1 2062.66 1950.23 24.75 o 1 3 1 207.35 188.75 2.74 o 2 3 1 460.96 502.29 8.94 o 3 3 1 719.01 779.73 9.44 o 4 3 1 958.32 926.51 14.84 o 5 3 1 4.69 6.12 0.88 o -5 4 1 88.11 87.62 3.34 o -4 4 1 156.45 154.18 4.45 o -3 4 1 4.98 6.52 0.91 o -2 4 1 9.46 4.45 0.66 o -1 4 1 318.62 366.91 5.40 o 0 4 1 149.43 176.46 2.42 o 1 4 1 1871.24 1808.88 26.93 o 2 4 1 568.05 560.55 8.20 o 3 4 1 293.27 289.61 4.90 o 4 4 1 207.12 198.27 4.47 o 5 4 1 92.29 103.43 3.49 o -5 5 1 8.01 4.46 0.94 o -4 5 1 44.55 46.61 5.60 o -3 5 1 31.92 32.01 1.70 o -2 5 1 86.10 76.05 2.52 o -1 5 1 1.97 9.46 0.59 o 0 5 1 585.88 608.62 7.29 o 1 5 1 385.39 374.04 5.80 o 2 5 1 13.22 10.68 0.61 o 3 5 1 233.37 240.14 4.87 o 4 5 1 241.97 227.26 4.54 o 5 5 1 14.53 10.40 1.20 o -5 6 1 24.79 27.01 2.49 o -4 6 1 32.95 34.19 2.10 o -3 6 1 2.50 0.66 1.10 o -2 6 1 62.73 65.53 2.45 o -1 6 1 572.29 560.59 13.51 o 0 6 1 99.22 101.23 1.95 o 1 6 1 764.51 746.66 9.83 o 2 6 1 67.61 68.68 1.91 o 3 6 1 95.47 98.92 2.59 o 4 6 1 21.04 26.43 2.02 o -4 7 1 8.40 11.85 1.43 o -3 7 1 130.71 140.24 4.37 o -2 7 1 83.69 82.40 3.06 o -1 7 1 0.49 0.70 0.60 o 0 7 1 408.42 405.29 5.80 o 1 7 1 529.56 532.27 8.20 o 2 7 1 1.82 1.52 0.43 o 3 7 1 3.06 0.65 0.57 o 4 7 1 126.78 138.61 3.94 o -3 8 1 0.48 0.01 0.75 o -2 8 1 299.66 296.46 8.77 o -1 8 1 32.74 31.26 1.70 o 0 8 1 7.08 10.17 1.37 o 1 8 1 18.21 17.59 1.14 o 2 8 1 361.38 342.93 5.54 o 3 8 1 22.66 23.83 1.71 o -2 9 1 1.52 2.32 2.00 o -1 9 1 3.20 1.58 1.02 o 0 9 1 125.96 137.97 5.17 o 1 9 1 6.62 6.23 1.00 o 2 9 1 11.93 15.93 1.37 o -2 -9 2 23.28 30.05 1.87 o -1 -9 2 12.63 17.28 1.63 o 0 -9 2 9.26 7.90 1.86 o 1 -9 2 168.99 153.16 12.08 o 2 -9 2 6.04 3.94 1.59 o -3 -8 2 0.08 -0.63 0.63 o -2 -8 2 21.67 24.11 1.94 o -1 -8 2 291.23 276.44 5.58 o 0 -8 2 5.05 6.18 1.58 o 1 -8 2 6.88 4.34 0.95 o 2 -8 2 49.93 53.20 2.94 o 3 -8 2 37.41 41.83 2.96 o -4 -7 2 27.37 21.96 1.97 o -3 -7 2 146.84 142.32 3.66 o -2 -7 2 0.45 0.34 0.43 o -1 -7 2 5.59 5.17 0.65 o 0 -7 2 505.37 529.43 7.92 o 1 -7 2 375.77 422.00 10.87 o 2 -7 2 1.93 4.87 0.89 o 3 -7 2 11.01 8.69 1.18 o 4 -7 2 40.70 41.35 3.28 o -4 -6 2 0.02 0.54 0.51 o -3 -6 2 3.77 2.22 0.58 o -2 -6 2 1655.51 1611.47 24.61 o -1 -6 2 181.61 177.58 3.82 o 0 -6 2 41.48 40.21 1.22 o 1 -6 2 105.93 100.67 2.48 o 2 -6 2 228.18 237.70 5.72 o 3 -6 2 209.85 205.19 5.58 o 4 -6 2 47.61 46.23 2.99 o -5 -5 2 23.93 23.77 2.01 o -4 -5 2 340.20 353.70 6.86 o -3 -5 2 106.43 101.79 2.73 o -2 -5 2 8.50 9.86 0.84 o -1 -5 2 1.78 0.74 0.41 o 0 -5 2 1335.22 1236.95 16.86 o 1 -5 2 50.01 48.44 1.26 o 2 -5 2 121.71 128.79 4.25 o 3 -5 2 411.64 440.42 9.46 o 4 -5 2 365.55 362.82 8.51 o 5 -5 2 2.07 2.04 0.95 o -5 -4 2 165.49 157.13 3.91 o -4 -4 2 69.90 69.20 2.20 o -3 -4 2 116.17 126.16 2.97 o -2 -4 2 49.42 45.60 1.43 o -1 -4 2 165.45 153.61 3.03 o 0 -4 2 150.84 143.14 2.47 o 1 -4 2 1853.80 1883.07 25.03 o 2 -4 2 315.95 287.58 5.16 o 3 -4 2 204.20 232.12 5.60 o 4 -4 2 74.24 74.38 2.84 o 5 -4 2 63.96 80.00 4.03 o -5 -3 2 23.96 17.52 1.15 o -4 -3 2 335.99 359.54 5.99 o -3 -3 2 477.24 469.52 7.23 o -2 -3 2 79.02 61.20 1.59 o -1 -3 2 22.61 13.12 0.66 o 0 -3 2 1021.29 918.82 23.69 o 1 -3 2 66.05 105.12 1.83 o 2 -3 2 31.83 28.16 0.97 o 3 -3 2 911.56 934.03 17.57 o 4 -3 2 171.01 165.04 4.56 o 5 -3 2 10.75 16.79 1.61 o -5 -2 2 208.62 236.99 4.72 o -4 -2 2 385.16 398.33 6.52 o -3 -2 2 133.15 151.04 3.23 o -2 -2 2 249.13 260.83 4.13 o -1 -2 2 2538.72 2476.29 39.14 o 0 -2 2 33.13 59.13 1.25 o 1 -2 2 1041.97 1129.27 15.01 o 2 -2 2 397.77 413.54 6.61 o 3 -2 2 271.98 262.10 4.62 o 4 -2 2 12.77 16.78 1.49 o 5 -2 2 147.46 138.75 4.28 o -6 -1 2 19.04 25.41 2.65 o -5 -1 2 18.92 14.96 0.82 o -4 -1 2 56.19 55.71 1.90 o -3 -1 2 904.28 933.63 14.78 o -2 -1 2 62.83 64.72 1.62 o -1 -1 2 77.92 62.90 1.34 o 0 -1 2 2818.17 3129.71 89.59 o 1 -1 2 5416.73 5298.62 103.47 o 2 -1 2 19.31 16.70 0.83 o 3 -1 2 89.51 79.41 1.87 o 4 -1 2 0.03 0.61 0.72 o 5 -1 2 4.98 3.27 1.76 o 6 -1 2 47.45 47.21 3.28 o -6 0 2 1.03 2.79 0.73 o -5 0 2 41.08 53.23 2.27 o -4 0 2 159.60 151.90 2.96 o -3 0 2 416.54 459.85 7.52 o -2 0 2 1273.80 1254.92 18.87 o -1 0 2 793.90 725.14 26.47 o 0 0 2 115.26 100.33 2.09 o 1 0 2 5.17 3.66 0.36 o 2 0 2 722.88 722.79 9.94 o 3 0 2 251.70 235.18 4.85 o 4 0 2 0.03 0.10 0.23 o 5 0 2 197.79 191.11 10.15 o 6 0 2 22.29 28.64 4.67 o -6 1 2 58.12 60.77 2.71 o -5 1 2 4.61 3.85 0.85 o -4 1 2 12.73 21.16 1.41 o -3 1 2 15.69 16.71 0.66 o -2 1 2 0.58 0.98 0.32 o -1 1 2 375.71 342.64 12.82 o 0 1 2 1352.86 1511.10 25.75 o 1 1 2 178.17 190.68 2.66 o 2 1 2 1173.41 1164.24 12.37 o 3 1 2 285.02 357.99 5.04 o 4 1 2 321.88 320.43 5.30 o 5 1 2 16.27 20.21 1.77 o -6 2 2 0.03 0.76 0.59 o -5 2 2 23.45 29.59 1.94 o -4 2 2 23.12 27.13 1.56 o -3 2 2 244.93 249.18 3.94 o -2 2 2 8.39 3.26 0.43 o -1 2 2 3.55 1.15 0.22 o 0 2 2 1272.38 1234.52 21.86 o 1 2 2 617.70 574.93 6.29 o 2 2 2 0.23 0.38 0.23 o 3 2 2 158.45 169.41 2.58 o 4 2 2 223.56 221.63 4.11 o 5 2 2 79.28 95.65 2.76 o -6 3 2 35.11 40.55 4.67 o -5 3 2 4.46 5.08 1.08 o -4 3 2 61.19 63.54 2.46 o -3 3 2 93.91 97.66 3.37 o -2 3 2 53.03 36.92 1.44 o -1 3 2 405.52 441.20 5.65 o 0 3 2 117.92 159.22 2.15 o 1 3 2 1123.31 1265.34 13.43 o 2 3 2 17.84 15.77 0.57 o 3 3 2 269.55 281.27 3.96 o 4 3 2 202.13 183.14 4.12 o 5 3 2 18.18 14.72 1.28 o -5 4 2 108.66 116.44 3.97 o -4 4 2 48.35 56.67 2.43 o -3 4 2 43.16 51.20 3.47 o -2 4 2 794.45 821.27 15.44 o -1 4 2 518.10 509.61 7.12 o 0 4 2 101.19 121.63 1.83 o 1 4 2 32.33 31.21 1.05 o 2 4 2 284.37 297.61 4.08 o 3 4 2 57.91 63.66 1.84 o 4 4 2 76.99 86.17 2.65 o 5 4 2 12.46 10.11 1.16 o -5 5 2 0.76 -0.62 1.42 o -4 5 2 95.18 88.06 4.40 o -3 5 2 193.27 202.41 5.28 o -2 5 2 45.07 45.27 1.89 o -1 5 2 264.33 263.01 4.09 o 0 5 2 84.14 79.07 1.41 o 1 5 2 209.10 240.33 3.43 o 2 5 2 33.50 36.70 1.50 o 3 5 2 73.62 83.76 2.44 o 4 5 2 18.03 18.46 1.29 o -5 6 2 27.93 27.73 2.25 o -4 6 2 57.47 55.02 2.57 o -3 6 2 43.76 40.52 2.04 o -2 6 2 188.47 195.95 4.99 o -1 6 2 49.03 60.88 2.02 o 0 6 2 468.53 490.79 6.70 o 1 6 2 482.24 443.29 7.30 o 2 6 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