#------------------------------------------------------------------------------ #$Date: 2011-07-04 21:24:21 +0300 (Mon, 04 Jul 2011) $ #$Revision: 22560 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2229915.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_2229915_Fobs loop_ _publ_author_name 'Ouakkaf, Amira' 'Berrah, Fadila' 'Bouacida, Sofiane' 'Roisnel, Thierry' _publ_section_title ; Bis(5-amino-3-carboxy-1H-1,2,4-triazol-4-ium) sulfate dihydrate ; _journal_coeditor_code BQ2295 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1171 _journal_page_last o1172 _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 109.981 _cell_angle_gamma 90.000 _cell_length_a 19.4350 _cell_length_b 5.8467 _cell_length_c 13.3343 _exptl_crystal_F_000 808.00 _reflns_d_resolution_high 0.7706 _[local]_cod_data_source_file bq2295Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' import in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 252.42 _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 4 0 0 1853.38 1781.58 24.60 o 6 0 0 2385.20 2391.44 31.15 o 8 0 0 4670.52 4350.51 56.98 o 10 0 0 76.35 99.09 6.55 o 12 0 0 4492.98 4900.55 68.49 o 14 0 0 1668.12 1737.46 29.23 o 16 0 0 1005.23 930.74 20.97 o 18 0 0 2568.99 2495.24 74.48 o 20 0 0 2740.19 2749.36 138.18 o 22 0 0 365.28 268.66 32.57 o 1 1 0 100.46 161.47 2.07 o 3 1 0 1950.88 1911.45 15.74 o 5 1 0 63718.36 63599.11 535.21 o 7 1 0 2101.23 2371.43 26.80 o 9 1 0 11.84 9.36 2.26 o 11 1 0 575.78 593.21 10.44 o 13 1 0 3079.85 3060.85 36.87 o 15 1 0 1183.11 1211.38 19.45 o 17 1 0 4.70 -2.70 4.18 o 19 1 0 190.89 178.05 10.67 o 21 1 0 8.61 11.93 7.16 o 23 1 0 189.49 199.66 14.40 o 0 2 0 7917.81 8212.86 98.07 o 2 2 0 1166.38 1323.15 12.16 o 4 2 0 1103.29 1386.71 13.82 o 6 2 0 271.50 251.52 4.05 o 8 2 0 1682.25 1824.70 18.24 o 10 2 0 27460.22 27602.70 249.34 o 12 2 0 2003.79 1983.34 23.42 o 14 2 0 884.68 870.76 13.51 o 16 2 0 370.52 360.26 11.34 o 18 2 0 38.04 29.88 5.50 o 20 2 0 119.24 105.99 9.52 o 22 2 0 47.19 35.71 9.15 o 1 3 0 63.10 53.46 1.88 o 3 3 0 2384.98 2648.73 24.35 o 5 3 0 7.57 15.06 1.59 o 7 3 0 2866.84 2903.62 29.16 o 9 3 0 23.89 15.23 2.64 o 11 3 0 2003.58 1965.03 22.66 o 13 3 0 1257.47 1307.27 19.07 o 15 3 0 1925.42 1870.43 28.24 o 17 3 0 111.31 136.77 8.62 o 19 3 0 549.74 493.07 16.68 o 21 3 0 544.97 645.79 28.08 o 0 4 0 4201.56 4421.11 69.08 o 2 4 0 22.93 19.84 1.96 o 4 4 0 390.34 439.14 7.07 o 6 4 0 417.67 411.15 7.46 o 8 4 0 635.76 628.66 10.74 o 10 4 0 740.49 730.17 14.49 o 12 4 0 25.63 34.91 4.72 o 14 4 0 122.48 119.86 7.74 o 16 4 0 982.94 995.15 23.56 o 18 4 0 252.94 254.94 15.22 o 20 4 0 229.04 183.40 17.55 o 1 5 0 9.70 7.64 2.25 o 3 5 0 355.13 355.44 6.87 o 5 5 0 1122.60 1170.49 19.92 o 7 5 0 1724.40 1630.41 26.71 o 9 5 0 142.32 112.02 6.47 o 11 5 0 9.56 19.22 4.83 o 13 5 0 220.85 216.30 14.19 o 15 5 0 199.31 205.18 18.99 o 17 5 0 142.17 145.45 14.11 o 0 6 0 1086.01 1121.23 31.65 o 2 6 0 368.46 364.76 11.36 o 4 6 0 886.97 826.36 18.59 o 6 6 0 227.03 183.53 7.77 o 8 6 0 1129.74 1152.56 21.32 o 10 6 0 682.33 721.35 16.43 o 12 6 0 546.31 584.80 17.82 o 14 6 0 34.66 29.10 9.68 o 1 7 0 997.17 973.74 32.03 o 3 7 0 1964.96 2074.89 50.90 o 5 7 0 639.13 689.31 28.40 o 7 7 0 71.23 87.17 11.75 o 9 7 0 2.38 1.26 8.60 o -23 1 1 120.69 116.57 11.78 o -21 1 1 147.17 155.65 10.93 o -19 1 1 162.93 177.92 12.09 o -17 1 1 1130.75 1089.97 21.35 o -15 1 1 1241.94 1180.53 16.13 o -13 1 1 16.17 26.20 2.81 o -11 1 1 747.86 742.67 11.14 o -9 1 1 3.98 1.64 1.66 o -5 1 1 30347.33 29692.57 287.71 o -3 1 1 4833.06 4620.32 39.66 o -1 1 1 96.54 113.12 2.24 o 1 1 1 14758.76 14757.90 114.15 o 3 1 1 14870.78 15133.39 126.34 o 5 1 1 38501.45 39299.30 318.67 o 7 1 1 44.32 22.91 2.00 o 9 1 1 7646.59 7837.76 70.81 o 11 1 1 101.91 91.11 3.97 o 13 1 1 255.18 269.63 7.55 o 15 1 1 6996.92 6864.30 87.29 o 17 1 1 38.89 30.23 5.60 o 19 1 1 155.42 145.21 11.43 o 21 1 1 31.31 17.06 7.77 o -22 2 1 715.82 760.86 28.58 o -20 2 1 901.48 928.50 31.49 o -18 2 1 360.26 368.85 11.59 o -16 2 1 105.23 118.27 6.64 o -14 2 1 154.12 167.63 6.09 o -12 2 1 584.25 570.91 10.58 o -10 2 1 13929.83 13678.26 125.65 o -8 2 1 363.90 358.81 5.59 o -6 2 1 2731.21 2680.36 26.26 o -4 2 1 2461.21 2450.58 25.40 o -2 2 1 4434.24 4111.40 42.65 o 0 2 1 1634.01 1720.84 16.72 o 2 2 1 4068.57 3680.72 31.16 o 4 2 1 2799.29 2486.22 21.92 o 6 2 1 3876.87 3984.60 33.61 o 8 2 1 3711.07 4086.47 37.01 o 10 2 1 90.27 106.54 4.25 o 12 2 1 9.79 10.82 2.96 o 14 2 1 4865.51 4826.32 55.54 o 16 2 1 17.25 9.90 5.46 o 18 2 1 6.31 -4.56 4.56 o 20 2 1 609.66 623.32 21.93 o 22 2 1 679.05 745.29 27.12 o -21 3 1 107.26 115.40 13.81 o -19 3 1 421.51 387.16 16.12 o -17 3 1 30.88 31.20 6.18 o -15 3 1 2683.95 2704.87 37.25 o -13 3 1 33.45 41.53 3.82 o -11 3 1 0.03 1.68 2.87 o -9 3 1 378.79 418.75 9.00 o -7 3 1 2492.31 2769.57 38.09 o -5 3 1 102.04 127.75 3.27 o -3 3 1 2059.16 2035.47 21.66 o -1 3 1 2816.12 2650.99 30.10 o 1 3 1 17.96 28.03 1.48 o 3 3 1 100.71 98.48 2.61 o 5 3 1 6013.13 6264.36 54.52 o 7 3 1 281.13 258.52 5.34 o 9 3 1 564.43 486.31 8.50 o 11 3 1 0.70 1.17 2.40 o 13 3 1 85.55 107.13 5.46 o 15 3 1 1921.82 1790.23 29.09 o 17 3 1 110.85 141.94 8.96 o 19 3 1 1894.85 1889.84 41.60 o 21 3 1 17.46 19.46 8.70 o -20 4 1 500.06 441.28 27.56 o -18 4 1 147.24 158.54 10.35 o -16 4 1 0.57 1.05 5.19 o -14 4 1 801.40 761.23 16.55 o -12 4 1 1.59 9.96 4.43 o -10 4 1 820.04 772.81 14.06 o -8 4 1 19.16 11.66 2.50 o -6 4 1 224.33 216.29 5.02 o -4 4 1 614.37 681.79 11.43 o -2 4 1 2.43 6.94 1.74 o 0 4 1 2650.00 2773.85 31.63 o 2 4 1 4207.00 4041.55 43.06 o 4 4 1 709.48 688.81 10.49 o 6 4 1 2570.02 2475.63 29.83 o 8 4 1 859.39 879.02 14.09 o 10 4 1 466.69 431.21 10.47 o 12 4 1 175.83 200.58 8.11 o 14 4 1 34.45 36.44 5.58 o 16 4 1 14.12 17.90 5.76 o 18 4 1 5.77 15.74 7.42 o -17 5 1 490.30 523.97 23.79 o -15 5 1 276.00 306.00 13.81 o -13 5 1 320.11 344.92 15.32 o -11 5 1 7.70 9.63 4.28 o -9 5 1 2837.33 2745.09 41.52 o -7 5 1 521.57 525.54 11.53 o -5 5 1 87.18 83.57 11.26 o -3 5 1 205.77 201.68 6.34 o -1 5 1 185.53 180.19 4.62 o 1 5 1 2872.87 2816.59 32.86 o 3 5 1 628.26 645.86 11.25 o 5 5 1 551.99 532.09 10.84 o 7 5 1 1834.25 1713.91 28.29 o 9 5 1 4.34 2.69 4.11 o 11 5 1 445.22 492.86 13.72 o 13 5 1 243.02 205.35 10.72 o 15 5 1 100.69 83.43 10.55 o 17 5 1 314.82 338.99 17.86 o -14 6 1 374.62 340.30 18.86 o -12 6 1 386.41 398.75 21.34 o -10 6 1 247.34 234.75 8.86 o -8 6 1 214.10 256.24 12.62 o -6 6 1 67.22 74.93 7.47 o -4 6 1 2846.92 2795.38 55.69 o -2 6 1 551.03 531.77 16.07 o 0 6 1 209.48 231.22 8.12 o 2 6 1 10.95 9.10 3.75 o 4 6 1 52.19 49.18 4.92 o 6 6 1 226.41 248.16 10.56 o 8 6 1 0.20 2.33 4.30 o 10 6 1 11.17 11.35 5.10 o 12 6 1 1477.98 1511.71 33.55 o -9 7 1 140.71 153.51 21.20 o -7 7 1 29.17 39.26 10.00 o -5 7 1 189.03 179.18 13.41 o -3 7 1 12.21 10.06 14.81 o -1 7 1 332.92 327.07 16.99 o 1 7 1 90.14 95.74 6.22 o 3 7 1 72.70 63.52 5.74 o 5 7 1 117.77 128.23 14.32 o 7 7 1 13.39 15.31 9.18 o -24 0 2 1432.16 1405.67 120.95 o -22 0 2 0.73 -4.68 9.12 o -20 0 2 578.25 570.61 27.92 o -18 0 2 573.16 550.77 20.48 o -16 0 2 5759.37 5635.37 79.74 o -14 0 2 3357.03 3255.79 48.18 o -12 0 2 19429.62 19226.09 249.69 o -10 0 2 910.10 918.25 16.27 o -8 0 2 5293.29 5163.07 69.43 o -6 0 2 11776.27 11503.07 149.75 o -4 0 2 10083.30 10048.10 128.23 o -2 0 2 7390.21 7614.92 91.29 o 0 0 2 1778.20 1428.81 20.44 o 2 0 2 757.15 817.96 24.27 o 4 0 2 52200.39 53091.48 1028.85 o 6 0 2 165.87 237.54 7.43 o 8 0 2 131.90 51.24 4.33 o 10 0 2 85.07 72.73 5.51 o 12 0 2 1637.18 1655.05 30.55 o 14 0 2 4.08 7.42 4.68 o 16 0 2 1280.37 1216.49 43.45 o 18 0 2 519.62 521.31 27.45 o 20 0 2 851.09 791.79 36.22 o 22 0 2 53.88 53.04 21.76 o -23 1 2 65.44 45.82 9.60 o -21 1 2 576.68 626.42 22.14 o -19 1 2 1222.57 1214.62 27.25 o -17 1 2 1270.00 1253.57 19.44 o -15 1 2 94.82 90.31 4.13 o -13 1 2 417.46 471.24 7.95 o -11 1 2 8595.60 8730.83 81.81 o -9 1 2 3137.10 3311.16 40.25 o -7 1 2 13888.23 14160.89 144.87 o -5 1 2 3095.45 2976.02 27.56 o -3 1 2 3631.64 3428.91 44.63 o -1 1 2 20966.77 19395.74 161.23 o 1 1 2 1588.75 1575.23 15.59 o 3 1 2 1229.70 1230.76 12.95 o 5 1 2 962.61 1098.03 12.90 o 7 1 2 76.34 98.48 3.11 o 9 1 2 3815.92 3978.75 38.03 o 11 1 2 29.16 40.46 3.13 o 13 1 2 114.15 108.19 4.96 o 15 1 2 666.17 669.40 15.18 o 17 1 2 100.31 106.57 10.33 o 19 1 2 8.15 3.30 8.90 o 21 1 2 351.68 377.30 18.53 o -22 2 2 1240.05 1237.16 34.68 o -20 2 2 201.91 225.61 12.03 o -18 2 2 33.39 26.36 6.77 o -16 2 2 99.25 134.16 7.76 o -14 2 2 166.74 189.92 6.14 o -12 2 2 33.14 16.96 2.77 o -10 2 2 1.71 7.18 2.08 o -8 2 2 85.35 110.77 3.05 o -6 2 2 10777.56 11388.29 102.50 o -4 2 2 370.66 484.78 6.12 o -2 2 2 4228.23 3998.96 39.15 o 0 2 2 6600.83 6660.27 54.97 o 2 2 2 42.52 36.97 1.78 o 4 2 2 217.41 216.19 4.05 o 6 2 2 350.73 448.49 6.31 o 8 2 2 313.64 418.66 7.04 o 10 2 2 6981.27 7137.72 68.17 o 12 2 2 1111.58 1068.76 14.97 o 14 2 2 440.67 481.34 13.79 o 16 2 2 116.38 103.68 8.13 o 18 2 2 387.21 347.64 30.17 o 20 2 2 342.55 326.24 15.42 o -21 3 2 7.06 9.96 7.35 o -19 3 2 1339.69 1374.24 31.01 o -17 3 2 238.95 254.45 12.60 o -15 3 2 22.42 11.78 4.35 o -13 3 2 240.02 252.02 7.86 o -11 3 2 48.54 33.10 3.84 o -9 3 2 0.19 3.80 2.11 o -7 3 2 553.87 514.66 7.96 o -5 3 2 246.57 300.00 5.34 o -3 3 2 3213.32 3322.38 37.40 o -1 3 2 398.24 462.62 6.58 o 1 3 2 4.05 18.05 1.55 o 3 3 2 972.82 993.38 10.58 o 5 3 2 13037.63 13289.66 106.44 o 7 3 2 892.15 903.00 10.97 o 9 3 2 1615.01 1565.92 18.85 o 11 3 2 0.24 -2.10 2.77 o 13 3 2 622.33 581.92 12.33 o 15 3 2 3361.15 3211.76 46.53 o 17 3 2 1286.98 1319.71 31.86 o 19 3 2 118.21 90.87 11.81 o -20 4 2 360.25 390.76 19.09 o -18 4 2 25.06 41.41 7.27 o -16 4 2 18.79 15.52 5.52 o -14 4 2 686.10 667.89 15.07 o -12 4 2 371.85 354.61 10.06 o -10 4 2 209.03 190.84 6.11 o -8 4 2 960.74 1004.42 13.85 o -6 4 2 682.14 653.36 10.93 o -4 4 2 1.57 -1.70 2.07 o -2 4 2 1.10 5.07 3.25 o 0 4 2 2123.16 2223.43 26.08 o 2 4 2 2617.41 2539.26 30.01 o 4 4 2 64.17 53.86 3.60 o 6 4 2 168.71 133.90 4.34 o 8 4 2 540.05 539.46 12.90 o 10 4 2 3410.90 3337.55 44.28 o 12 4 2 387.17 445.71 12.82 o 14 4 2 275.95 266.85 11.07 o 16 4 2 518.13 518.27 26.49 o 18 4 2 353.41 391.28 17.50 o -17 5 2 1.00 7.91 11.61 o -15 5 2 3.41 2.99 5.79 o -13 5 2 10.20 16.95 4.76 o -11 5 2 166.98 177.70 7.08 o -9 5 2 18.30 15.06 4.07 o -7 5 2 1745.34 1617.55 32.51 o -5 5 2 61.22 48.44 6.01 o -3 5 2 72.24 85.63 7.00 o -1 5 2 283.10 258.13 6.81 o 1 5 2 996.64 896.69 16.29 o 3 5 2 167.36 159.41 5.49 o 5 5 2 209.31 185.60 6.62 o 7 5 2 362.20 371.95 10.89 o 9 5 2 329.25 317.42 10.92 o 11 5 2 72.56 77.72 6.86 o 13 5 2 81.03 75.63 8.27 o 15 5 2 1076.91 1137.43 46.06 o -14 6 2 671.23 671.29 30.79 o -12 6 2 496.62 465.71 17.99 o -10 6 2 12.96 18.30 6.42 o -8 6 2 324.91 305.08 13.24 o -6 6 2 506.90 504.65 17.78 o -4 6 2 1296.35 1267.93 30.24 o -2 6 2 539.58 555.49 17.05 o 0 6 2 581.33 606.35 12.87 o 2 6 2 216.61 209.92 8.35 o 4 6 2 342.70 362.72 10.83 o 6 6 2 24.72 31.44 5.54 o 8 6 2 105.57 102.69 7.14 o 10 6 2 11.98 20.10 5.82 o 12 6 2 0.30 13.68 6.84 o -9 7 2 1915.95 2005.66 67.46 o -7 7 2 177.70 185.38 15.14 o -5 7 2 57.83 48.73 9.71 o -3 7 2 701.46 686.20 24.00 o -1 7 2 1130.12 1175.21 40.37 o 1 7 2 46.12 49.68 13.68 o 3 7 2 536.49 521.53 15.08 o 5 7 2 477.36 429.31 16.98 o 7 7 2 136.29 118.50 24.70 o -23 1 3 599.76 542.56 19.29 o -21 1 3 478.79 454.28 18.62 o -19 1 3 246.88 227.98 10.18 o -17 1 3 6216.33 6193.73 76.32 o -15 1 3 2005.16 2036.50 25.32 o -13 1 3 971.93 918.74 13.46 o -11 1 3 238.56 208.81 6.03 o -9 1 3 336.47 392.70 8.81 o -7 1 3 13201.74 14192.77 133.79 o -5 1 3 2718.23 2462.91 22.32 o -3 1 3 2839.05 2756.36 24.34 o -1 1 3 10338.24 10024.39 100.07 o 1 1 3 4223.39 4087.16 38.31 o 3 1 3 26778.73 26450.76 236.91 o 5 1 3 908.85 999.45 12.37 o 7 1 3 322.45 278.36 6.18 o 9 1 3 2343.56 2588.94 28.40 o 11 1 3 1442.52 1438.87 18.44 o 13 1 3 476.54 536.68 10.74 o 15 1 3 830.63 792.80 21.57 o 17 1 3 184.49 195.35 22.69 o 19 1 3 1034.79 1016.01 30.12 o 21 1 3 103.10 95.41 11.69 o -22 2 3 847.62 842.99 27.26 o -20 2 3 336.93 351.74 13.28 o -18 2 3 1484.29 1455.93 26.78 o -16 2 3 1134.87 1130.05 17.74 o -14 2 3 52.94 36.44 3.19 o -12 2 3 815.64 835.42 11.64 o -10 2 3 4954.49 5140.06 51.07 o -8 2 3 1787.40 1854.94 20.18 o -6 2 3 2142.46 2001.29 20.16 o -4 2 3 1952.70 1974.70 20.29 o -2 2 3 1401.31 1206.29 11.79 o 0 2 3 41.16 92.09 2.45 o 2 2 3 1507.34 1405.63 14.04 o 4 2 3 19.35 48.91 2.42 o 6 2 3 3507.40 3428.25 32.90 o 8 2 3 5197.07 5109.95 54.12 o 10 2 3 517.12 459.75 8.56 o 12 2 3 517.92 530.39 10.34 o 14 2 3 0.42 -4.32 4.47 o 16 2 3 1008.44 1089.51 29.79 o 18 2 3 481.43 447.55 18.98 o 20 2 3 5.28 1.45 7.20 o -21 3 3 333.03 341.37 19.09 o -19 3 3 998.98 1045.84 24.78 o -17 3 3 246.31 224.58 10.61 o -15 3 3 1791.33 1794.03 29.07 o -13 3 3 787.56 795.06 14.36 o -11 3 3 973.38 1058.60 14.44 o -9 3 3 0.29 1.30 2.13 o -7 3 3 8574.86 8326.28 82.66 o -5 3 3 211.25 242.93 4.96 o -3 3 3 8.74 19.04 2.46 o -1 3 3 1463.77 1624.93 16.75 o 1 3 3 125.63 128.00 2.94 o 3 3 3 206.95 208.80 3.72 o 5 3 3 181.57 172.45 4.08 o 7 3 3 554.78 549.86 8.41 o 9 3 3 172.78 206.09 5.39 o 11 3 3 1166.00 1132.05 17.55 o 13 3 3 375.37 400.49 11.01 o 15 3 3 482.09 457.80 13.94 o 17 3 3 166.89 186.69 13.68 o 19 3 3 41.98 36.95 9.93 o -20 4 3 18.71 6.86 7.15 o -18 4 3 121.99 136.78 11.62 o -16 4 3 24.95 18.62 5.68 o -14 4 3 718.52 713.37 20.87 o -12 4 3 30.56 31.03 4.37 o -10 4 3 7989.20 7728.13 86.10 o -8 4 3 14.63 10.29 2.22 o -6 4 3 463.45 504.29 10.45 o -4 4 3 539.10 523.06 11.29 o -2 4 3 311.79 298.47 8.58 o 0 4 3 8.79 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