#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/02/2200279.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_2200279_Fobs loop_ _publ_author_name 'Kruszynski, Rafal' 'Czestkowski, Wojciech' _publ_section_title ; (3-Methylbut-2-enyl)ammonium chloride ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o516 _journal_page_last o518 _journal_volume 57 _journal_year 2001 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.321 _cell_angle_gamma 90.000 _cell_length_a 14.1286 _cell_length_b 5.8874 _cell_length_c 8.8335 _exptl_crystal_F_000 264.00 _reflns_d_resolution_high 0.8368 _[local]_cod_data_source_file bt6048Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cze1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 100.56 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 2867.31 2710.65 48.84 o 6 0 0 2186.64 2114.11 56.27 o 8 0 0 550.24 537.01 13.65 o 10 0 0 322.08 329.27 9.96 o 12 0 0 1049.21 1232.93 29.32 o 14 0 0 35.71 42.06 1.34 o 16 0 0 39.79 52.19 1.79 o 1 1 0 793.28 741.15 14.90 o 2 1 0 356.41 497.50 4.81 o 3 1 0 879.59 882.80 15.38 o 4 1 0 1801.47 1933.90 25.63 o 5 1 0 3.56 4.92 0.14 o 6 1 0 121.33 111.98 1.25 o 7 1 0 167.20 147.43 2.20 o 8 1 0 1046.49 1038.51 10.86 o 9 1 0 292.57 261.05 2.53 o 10 1 0 5.45 5.03 0.31 o 11 1 0 61.65 57.06 1.16 o 12 1 0 36.09 43.10 0.96 o 13 1 0 2.82 1.27 0.19 o 14 1 0 91.16 95.05 1.93 o 15 1 0 52.05 49.88 3.57 o 16 1 0 2.52 2.48 0.40 o 0 2 0 8832.07 9448.97 4.60 o 1 2 0 4562.31 4605.49 15.26 o 2 2 0 161.65 159.40 7.55 o 3 2 0 253.37 250.05 5.96 o 4 2 0 510.66 508.68 8.42 o 5 2 0 1487.03 1358.61 21.06 o 6 2 0 1992.99 2062.92 44.06 o 7 2 0 561.45 555.55 8.21 o 8 2 0 41.64 36.10 0.47 o 9 2 0 4.99 7.58 0.40 o 10 2 0 124.33 132.32 2.21 o 11 2 0 594.64 646.01 13.64 o 12 2 0 443.62 502.39 10.13 o 13 2 0 87.17 92.70 2.02 o 14 2 0 0.18 1.07 0.19 o 15 2 0 23.32 20.67 0.69 o 16 2 0 35.41 36.41 2.54 o 1 3 0 5.77 5.24 0.66 o 2 3 0 139.61 122.66 1.40 o 3 3 0 1134.90 1040.14 40.20 o 4 3 0 374.47 366.33 10.13 o 5 3 0 7.76 5.92 0.31 o 6 3 0 33.66 31.80 0.70 o 7 3 0 158.59 160.24 3.19 o 8 3 0 370.08 381.20 9.26 o 9 3 0 358.11 332.94 8.19 o 10 3 0 1.35 1.10 0.17 o 11 3 0 19.52 13.44 0.80 o 12 3 0 5.91 4.95 0.38 o 13 3 0 33.00 29.97 0.90 o 14 3 0 36.99 30.42 1.21 o 15 3 0 36.66 35.58 1.09 o 0 4 0 1089.29 1114.57 13.46 o 1 4 0 1450.63 1535.76 10.30 o 2 4 0 160.16 190.85 10.77 o 3 4 0 200.57 219.94 0.97 o 4 4 0 137.01 138.39 1.35 o 5 4 0 434.60 425.01 2.01 o 6 4 0 882.63 930.10 12.02 o 7 4 0 291.56 310.53 1.40 o 8 4 0 0.42 0.43 0.23 o 9 4 0 2.47 1.35 0.29 o 10 4 0 38.26 34.19 1.27 o 11 4 0 411.50 481.29 8.92 o 12 4 0 181.44 186.90 8.13 o 13 4 0 33.82 32.26 2.83 o 1 5 0 0.04 0.79 0.13 o 2 5 0 131.55 125.61 0.75 o 3 5 0 378.69 388.17 3.73 o 4 5 0 114.49 110.31 3.74 o 5 5 0 13.73 13.20 0.61 o 6 5 0 4.78 3.40 0.59 o 7 5 0 101.66 106.02 1.58 o 8 5 0 156.04 163.20 2.15 o 9 5 0 110.63 105.21 5.52 o 10 5 0 8.10 7.58 1.15 o 11 5 0 8.74 4.03 0.59 o 0 6 0 735.37 771.52 2.45 o 1 6 0 278.15 296.90 6.15 o 2 6 0 11.95 17.67 3.94 o 3 6 0 2.41 1.30 0.30 o 4 6 0 90.45 90.22 1.73 o 5 6 0 240.94 256.07 2.84 o 6 6 0 182.92 173.05 1.65 o 7 6 0 95.94 88.77 1.84 o 8 6 0 19.07 18.83 2.85 o 1 7 0 0.89 1.14 0.25 o -16 1 1 0.93 0.79 0.38 o -15 1 1 0.39 0.92 0.24 o -14 1 1 1.58 1.58 0.26 o -13 1 1 13.09 12.28 0.89 o -12 1 1 17.50 17.53 0.39 o -11 1 1 6.83 5.67 0.25 o -10 1 1 75.26 78.16 1.42 o -9 1 1 88.70 86.47 1.69 o -8 1 1 0.06 0.82 0.11 o -7 1 1 137.65 150.58 2.23 o -6 1 1 80.33 89.87 1.50 o -5 1 1 0.00 0.46 0.07 o -4 1 1 77.92 79.64 1.57 o -3 1 1 8.05 9.78 0.63 o -2 1 1 517.36 480.20 19.62 o -1 1 1 588.33 517.18 21.71 o 0 1 1 0.02 0.29 0.10 o 1 1 1 1411.42 1293.90 41.27 o 2 1 1 1540.92 1401.90 36.82 o 3 1 1 109.39 124.06 1.84 o 4 1 1 255.88 232.42 3.31 o 5 1 1 299.13 306.98 3.66 o 6 1 1 0.42 1.03 0.20 o 7 1 1 34.06 42.73 0.80 o 8 1 1 2.64 3.21 0.19 o 9 1 1 22.44 20.69 0.33 o 10 1 1 30.42 29.88 0.44 o 11 1 1 0.33 0.73 0.12 o 12 1 1 18.17 17.30 0.53 o 13 1 1 18.70 18.47 1.46 o 14 1 1 1.30 1.33 0.34 o 15 1 1 3.22 2.16 0.30 o 16 1 1 3.11 2.33 0.74 o -16 2 1 2.11 1.83 0.44 o -15 2 1 0.82 1.91 0.31 o -14 2 1 0.46 0.81 0.22 o -13 2 1 5.92 4.54 0.33 o -12 2 1 17.45 14.99 0.43 o -11 2 1 7.29 5.71 0.37 o -10 2 1 2.26 2.79 0.35 o -9 2 1 24.66 26.19 1.29 o -8 2 1 7.60 6.34 0.32 o -7 2 1 3.68 3.96 0.19 o -6 2 1 9.33 7.90 0.24 o -5 2 1 23.18 18.60 0.51 o -4 2 1 121.01 125.21 1.89 o -3 2 1 59.79 58.36 1.47 o -2 2 1 362.62 342.66 9.12 o -1 2 1 360.83 369.15 5.59 o 0 2 1 79.27 82.91 0.46 o 1 2 1 46.42 50.40 2.47 o 2 2 1 0.47 0.90 0.13 o 3 2 1 65.52 60.30 0.98 o 4 2 1 17.72 12.64 0.38 o 5 2 1 2.77 1.91 0.16 o 6 2 1 10.67 10.56 0.23 o 7 2 1 0.03 0.53 0.08 o 8 2 1 6.69 6.01 0.32 o 9 2 1 15.78 13.46 0.30 o 10 2 1 18.53 14.41 0.42 o 11 2 1 5.73 3.36 0.31 o 12 2 1 0.97 0.56 0.24 o 13 2 1 6.47 6.33 0.47 o 14 2 1 0.97 0.83 0.20 o 15 2 1 2.18 1.36 0.24 o -15 3 1 0.19 1.06 0.42 o -14 3 1 0.20 0.65 0.23 o -13 3 1 0.04 0.27 0.28 o -12 3 1 9.64 7.22 0.43 o -11 3 1 1.48 1.21 0.22 o -10 3 1 3.89 2.58 0.40 o -9 3 1 21.57 20.16 0.98 o -8 3 1 4.85 5.44 0.30 o -7 3 1 25.65 22.89 0.90 o -6 3 1 1.38 1.25 0.14 o -5 3 1 5.23 6.63 0.35 o -4 3 1 17.69 14.31 0.47 o -3 3 1 0.19 0.30 0.09 o -2 3 1 47.26 48.27 2.37 o -1 3 1 13.85 17.80 0.40 o 0 3 1 18.74 18.81 0.41 o 1 3 1 94.98 122.11 0.73 o 2 3 1 84.96 96.01 0.61 o 3 3 1 7.46 4.29 0.18 o 4 3 1 9.31 9.35 0.39 o 5 3 1 51.97 48.79 0.96 o 6 3 1 4.04 4.00 0.19 o 7 3 1 2.55 1.81 0.23 o 8 3 1 0.20 0.71 0.13 o 9 3 1 2.82 2.34 0.25 o 10 3 1 7.80 6.43 0.47 o 11 3 1 3.33 2.75 0.28 o 12 3 1 2.59 2.79 0.30 o 13 3 1 2.48 2.52 0.48 o 14 3 1 0.16 1.25 0.26 o 15 3 1 1.06 0.98 0.36 o -13 4 1 0.35 1.36 0.45 o -12 4 1 0.45 1.02 0.40 o -11 4 1 3.75 3.98 0.53 o -10 4 1 4.29 3.68 0.51 o -9 4 1 0.76 0.58 0.20 o -8 4 1 6.82 5.12 0.39 o -7 4 1 0.53 0.70 0.27 o -6 4 1 5.52 5.53 0.47 o -5 4 1 3.31 3.37 0.46 o -4 4 1 12.83 11.66 0.59 o -3 4 1 24.12 26.72 0.47 o -2 4 1 0.07 0.43 0.16 o -1 4 1 4.30 4.35 0.54 o 0 4 1 0.53 0.84 0.14 o 1 4 1 21.07 22.85 0.49 o 2 4 1 45.78 53.21 0.72 o 3 4 1 0.63 1.15 0.21 o 4 4 1 0.49 0.57 0.21 o 5 4 1 0.88 1.07 0.26 o 6 4 1 11.12 9.28 0.47 o 7 4 1 9.36 8.13 0.57 o 8 4 1 1.20 1.76 0.30 o 9 4 1 8.08 7.69 0.60 o 10 4 1 0.78 0.30 0.27 o 11 4 1 4.36 2.66 0.41 o 12 4 1 0.30 1.03 0.30 o 13 4 1 0.77 0.96 0.39 o -11 5 1 0.48 1.39 0.43 o -10 5 1 18.86 15.32 0.99 o -9 5 1 4.06 3.45 1.03 o -8 5 1 4.03 1.92 0.51 o -7 5 1 1.82 1.58 0.37 o -6 5 1 22.53 23.45 0.97 o -5 5 1 15.15 14.45 0.59 o -4 5 1 4.55 3.23 0.34 o -3 5 1 1.91 1.68 0.25 o -2 5 1 4.24 4.45 0.52 o -1 5 1 70.68 80.89 0.79 o 0 5 1 6.06 6.23 0.38 o 1 5 1 11.90 11.02 0.37 o 2 5 1 38.53 39.14 1.05 o 3 5 1 0.85 2.01 0.43 o 4 5 1 34.96 34.35 0.67 o 5 5 1 0.79 0.64 0.20 o 6 5 1 2.81 2.22 0.38 o 7 5 1 12.49 9.11 0.73 o 8 5 1 4.16 2.85 0.54 o 9 5 1 5.50 5.27 0.73 o 10 5 1 1.70 1.19 0.43 o 11 5 1 3.57 2.38 1.10 o -8 6 1 1.20 1.11 0.35 o -7 6 1 0.96 0.73 0.33 o -6 6 1 0.28 0.70 0.28 o -5 6 1 15.26 15.37 0.92 o -4 6 1 7.19 5.85 0.63 o -3 6 1 4.67 4.03 0.33 o -2 6 1 8.29 6.82 0.41 o -1 6 1 1.83 1.59 0.20 o 0 6 1 3.58 1.83 0.27 o 1 6 1 5.57 3.54 0.32 o 2 6 1 19.42 20.50 0.79 o 3 6 1 9.75 9.84 0.45 o 4 6 1 0.08 0.51 0.22 o 5 6 1 1.31 1.54 0.41 o 6 6 1 0.81 1.04 0.36 o 7 6 1 8.43 8.69 3.14 o 8 6 1 7.48 7.40 0.88 o 0 7 1 4.59 3.19 0.36 o -16 0 2 1.06 2.15 0.51 o -14 0 2 117.89 121.54 3.24 o -12 0 2 0.08 1.31 0.39 o -10 0 2 3.60 5.04 0.53 o -8 0 2 262.17 219.96 7.93 o -6 0 2 482.94 446.20 7.60 o -4 0 2 181.56 138.45 0.64 o -2 0 2 4264.48 4370.00 45.40 o 0 0 2 2758.27 2857.11 33.65 o 2 0 2 272.83 228.39 2.81 o 4 0 2 2271.04 2114.80 44.40 o 6 0 2 277.50 280.47 5.16 o 8 0 2 617.37 650.13 8.28 o 10 0 2 387.76 404.43 9.12 o 12 0 2 34.46 30.70 0.95 o 14 0 2 0.27 0.57 0.26 o 16 0 2 83.77 89.60 2.90 o -16 1 2 101.00 109.84 3.25 o -15 1 2 148.80 182.09 5.59 o -14 1 2 79.81 82.58 3.35 o -13 1 2 84.68 84.99 2.47 o -12 1 2 11.65 8.81 0.93 o -11 1 2 752.61 791.64 26.55 o -10 1 2 565.37 559.59 10.49 o -9 1 2 380.09 375.57 7.23 o -8 1 2 205.78 210.41 5.02 o -7 1 2 64.64 55.51 1.09 o -6 1 2 0.26 1.84 0.17 o -5 1 2 1544.07 1536.33 29.10 o -4 1 2 2431.03 2423.31 37.23 o -3 1 2 4465.79 4324.63 75.98 o -2 1 2 1694.85 1629.67 27.70 o -1 1 2 82.87 81.15 1.18 o 0 1 2 140.22 207.41 3.86 o 1 1 2 10111.81 9758.77 122.91 o 2 1 2 3457.30 3343.10 48.10 o 3 1 2 52.55 46.60 0.92 o 4 1 2 186.48 158.12 2.23 o 5 1 2 40.42 41.39 0.65 o 6 1 2 93.81 92.29 1.24 o 7 1 2 799.46 748.24 9.60 o 8 1 2 398.68 404.89 6.60 o 9 1 2 177.71 190.60 3.12 o 10 1 2 67.64 61.97 1.02 o 11 1 2 23.72 22.86 0.61 o 12 1 2 119.38 113.50 2.85 o 13 1 2 247.72 278.63 2.94 o 14 1 2 54.66 57.94 1.03 o 15 1 2 1.46 0.79 0.21 o 16 1 2 0.06 0.66 0.29 o -16 2 2 0.07 0.99 0.30 o -15 2 2 16.03 16.17 0.98 o -14 2 2 68.71 61.19 1.18 o -13 2 2 96.52 97.76 1.55 o -12 2 2 31.54 31.31 1.08 o -11 2 2 3.53 2.46 0.42 o -10 2 2 9.04 8.63 0.35 o -9 2 2 37.01 37.29 1.59 o -8 2 2 817.29 814.47 14.15 o -7 2 2 983.86 950.15 18.21 o -6 2 2 126.39 109.35 1.73 o -5 2 2 3.03 2.58 0.14 o -4 2 2 271.88 258.90 2.99 o -3 2 2 1434.88 1447.00 16.74 o -2 2 2 1817.08 1858.94 44.32 o -1 2 2 426.82 387.56 11.80 o 0 2 2 24.85 29.64 1.75 o 1 2 2 97.16 78.19 1.91 o 2 2 2 68.79 74.26 1.85 o 3 2 2 788.74 769.50 11.24 o 4 2 2 2250.63 2291.72 31.38 o 5 2 2 958.16 957.83 10.95 o 6 2 2 1.93 0.97 0.16 o 7 2 2 101.25 98.77 2.53 o 8 2 2 270.87 277.77 4.97 o 9 2 2 584.32 646.52 12.25 o 10 2 2 349.24 351.68 8.03 o 11 2 2 24.12 24.51 1.15 o 12 2 2 4.62 2.21 0.24 o 13 2 2 12.21 9.23 0.40 o 14 2 2 24.93 23.62 1.14 o 15 2 2 54.66 57.15 1.56 o -15 3 2 79.04 82.06 4.25 o -14 3 2 99.60 110.46 4.21 o -13 3 2 19.59 13.86 0.65 o -12 3 2 22.11 18.06 0.57 o -11 3 2 213.91 204.54 6.17 o -10 3 2 671.41 708.39 16.60 o -9 3 2 215.02 211.53 3.86 o -8 3 2 34.67 31.12 1.04 o -7 3 2 80.95 76.68 1.63 o -6 3 2 71.75 59.96 1.45 o -5 3 2 917.80 919.67 14.98 o -4 3 2 1196.35 1153.24 16.01 o -3 3 2 543.90 511.50 14.32 o -2 3 2 922.46 1003.99 30.06 o -1 3 2 84.53 81.56 5.82 o 0 3 2 1167.49 1158.59 43.65 o 1 3 2 1412.05 1267.46 50.60 o 2 3 2 1591.27 1574.81 49.96 o 3 3 2 390.19 409.49 8.35 o 4 3 2 0.60 0.95 0.11 o 5 3 2 0.04 0.35 0.11 o 6 3 2 131.28 123.00 2.53 o 7 3 2 513.14 505.84 12.27 o 8 3 2 305.13 326.82 5.99 o 9 3 2 41.97 46.09 1.04 o 10 3 2 27.21 21.07 0.57 o 11 3 2 0.53 1.11 0.19 o 12 3 2 175.81 187.91 5.05 o 13 3 2 117.90 119.96 2.04 o 14 3 2 25.46 22.55 1.06 o -13 4 2 59.55 56.47 1.64 o -12 4 2 29.44 35.29 1.30 o -11 4 2 0.04 1.31 0.37 o -10 4 2 11.66 13.34 1.39 o -9 4 2 10.05 9.60 0.53 o -8 4 2 530.28 567.22 9.74 o -7 4 2 286.82 270.67 5.19 o -6 4 2 74.47 80.82 1.00 o -5 4 2 28.49 29.34 0.63 o -4 4 2 114.48 117.59 2.37 o -3 4 2 525.54 547.24 9.91 o -2 4 2 534.16 547.81 1.70 o -1 4 2 196.56 185.94 1.78 o 0 4 2 61.11 64.16 1.15 o 1 4 2 52.66 54.13 1.00 o 2 4 2 71.56 73.10 1.00 o 3 4 2 108.74 98.94 1.88 o 4 4 2 963.13 1040.45 10.90 o 5 4 2 408.39 425.86 7.15 o 6 4 2 0.68 1.51 0.22 o 7 4 2 13.91 11.01 0.55 o 8 4 2 95.31 94.55 2.08 o 9 4 2 311.34 355.16 4.43 o 10 4 2 196.36 203.64 3.10 o 11 4 2 5.87 3.43 0.51 o 12 4 2 0.44 0.97 0.39 o 13 4 2 2.95 1.36 0.42 o -11 5 2 118.25 112.40 1.49 o -10 5 2 223.49 222.99 1.73 o -9 5 2 109.99 108.05 1.27 o -8 5 2 30.34 29.16 0.73 o -7 5 2 8.68 5.74 0.48 o -6 5 2 19.86 17.69 1.27 o -5 5 2 273.93 279.77 15.11 o -4 5 2 498.90 525.84 5.40 o -3 5 2 233.25 237.77 2.49 o -2 5 2 156.46 167.53 2.71 o -1 5 2 23.24 28.16 2.12 o 0 5 2 276.45 318.42 8.93 o 1 5 2 667.05 690.60 14.54 o 2 5 2 387.55 423.07 8.62 o 3 5 2 91.95 98.89 2.95 o 4 5 2 8.56 10.43 1.36 o 5 5 2 6.40 6.22 0.71 o 6 5 2 82.44 85.08 1.82 o 7 5 2 154.38 140.59 3.97 o 8 5 2 142.64 156.83 1.76 o 9 5 2 36.71 32.48 1.11 o 10 5 2 2.81 2.52 0.60 o 11 5 2 1.04 0.92 0.49 o -8 6 2 94.31 95.23 2.04 o -7 6 2 149.52 143.39 2.01 o -6 6 2 65.10 61.39 1.21 o -5 6 2 1.69 1.72 0.28 o -4 6 2 31.90 29.29 0.73 o -3 6 2 101.05 100.67 2.61 o -2 6 2 265.23 268.42 6.27 o -1 6 2 113.83 108.35 1.70 o 0 6 2 0.27 0.32 0.19 o 1 6 2 0.03 0.81 0.20 o 2 6 2 6.85 6.49 0.34 o 3 6 2 153.32 155.25 3.02 o 4 6 2 231.88 228.36 2.45 o 5 6 2 110.10 107.79 2.01 o 6 6 2 12.24 10.18 0.71 o 7 6 2 14.64 11.57 1.41 o -16 1 3 0.03 1.03 0.24 o -15 1 3 0.27 1.27 0.23 o -14 1 3 0.92 1.16 0.26 o -13 1 3 0.88 1.10 0.22 o -12 1 3 0.00 0.76 0.18 o -11 1 3 3.78 2.78 0.30 o -10 1 3 22.48 20.99 0.96 o -9 1 3 18.97 17.21 0.66 o -8 1 3 19.70 23.19 0.88 o -7 1 3 82.15 85.19 1.67 o -6 1 3 116.86 121.10 2.07 o -5 1 3 5.84 4.49 0.27 o -4 1 3 57.28 63.95 0.62 o -3 1 3 67.84 59.83 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