#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/02/2210274.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_2210274_Fobs loop_ _publ_author_name 'Zhao, Li-Fang' _publ_section_title ; 2-[2-(Methylammonio)ethyliminiomethyl]-4-nitrophenolate nitrate ; _journal_coeditor_code HG2094 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3970 _journal_page_last o3971 _journal_volume 62 _journal_year 2006 _space_group_IT_number 61 _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.1186 _cell_length_b 16.9217 _cell_length_c 20.6713 _exptl_crystal_F_000 1200.00 _reflns_d_resolution_high 0.7964 _[local]_cod_data_source_file hg2094Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in Pbca' _shelx_refln_list_code 4 _shelx_f_calc_maximum 257.69 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, 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 2 0 0 14771.08 15117.36 997.80 o 4 0 0 1230.07 1215.39 94.39 o 6 0 0 363.68 292.43 70.88 o 8 0 0 108.88 112.63 63.16 o 2 1 0 24491.14 24800.35 1155.37 o 4 1 0 0.26 27.80 16.18 o 6 1 0 54.11 41.83 26.49 o 8 1 0 596.69 532.82 116.46 o 0 2 0 779.79 710.25 50.96 o 2 2 0 9627.69 10270.57 482.93 o 4 2 0 103.04 119.07 17.85 o 6 2 0 646.03 605.14 72.10 o 8 2 0 47.47 118.47 65.23 o 2 3 0 41643.36 41863.50 1724.80 o 4 3 0 103.29 114.74 18.10 o 6 3 0 9.04 34.27 25.39 o 8 3 0 1.02 76.97 61.21 o 0 4 0 2965.03 3159.94 216.28 o 2 4 0 3321.92 3022.26 130.79 o 4 4 0 12785.68 12089.68 506.33 o 6 4 0 1284.92 1282.18 82.78 o 8 4 0 77.11 116.91 53.87 o 2 5 0 356.74 341.17 23.86 o 4 5 0 19281.17 18503.25 770.15 o 6 5 0 845.05 718.70 68.40 o 8 5 0 1.72 60.31 47.61 o 0 6 0 232.06 251.35 32.93 o 2 6 0 633.51 638.98 37.71 o 4 6 0 4082.05 4504.42 197.49 o 6 6 0 1260.75 1174.11 239.67 o 8 6 0 10.26 -26.00 43.59 o 2 7 0 4202.83 4248.70 183.04 o 4 7 0 1.87 12.24 13.83 o 6 7 0 249.52 203.63 40.27 o 8 7 0 175.76 86.30 71.79 o 0 8 0 8853.78 8516.83 575.10 o 2 8 0 67.72 61.41 17.74 o 4 8 0 197.63 214.96 25.92 o 6 8 0 102.07 64.35 30.54 o 8 8 0 190.98 142.77 56.80 o 2 9 0 458.67 552.20 43.84 o 4 9 0 0.02 -3.11 21.25 o 6 9 0 5.93 23.99 30.56 o 8 9 0 302.44 255.85 69.21 o 0 10 0 6893.52 6693.15 457.61 o 2 10 0 1257.39 1184.68 117.35 o 4 10 0 1113.29 1023.34 61.59 o 6 10 0 262.09 277.49 65.52 o 2 11 0 1003.82 1108.52 75.42 o 4 11 0 25.70 38.66 19.06 o 6 11 0 79.24 63.03 52.33 o 0 12 0 78.56 63.35 31.32 o 2 12 0 620.83 704.62 57.25 o 4 12 0 269.45 202.49 58.25 o 6 12 0 459.49 478.03 216.91 o 2 13 0 409.91 395.63 45.32 o 4 13 0 4.15 32.99 40.60 o 6 13 0 0.01 30.62 51.68 o 0 14 0 28.02 5.47 27.47 o 2 14 0 18.91 70.95 35.42 o 4 14 0 616.44 670.28 93.92 o 6 14 0 1.99 52.69 53.03 o 2 15 0 192.12 245.33 37.04 o 4 15 0 4.56 -41.71 41.23 o 6 15 0 287.73 285.51 73.84 o 0 16 0 1230.58 1225.53 128.17 o 2 16 0 252.46 285.57 59.85 o 4 16 0 9.79 -57.19 44.90 o 2 17 0 433.71 457.73 87.60 o 4 17 0 30.38 59.73 52.49 o 0 18 0 1157.43 1071.70 125.18 o 2 18 0 4.03 10.12 33.27 o 4 18 0 41.07 108.47 58.91 o 2 19 0 87.02 73.02 47.66 o 4 19 0 5.50 75.47 59.08 o 0 20 0 5.55 134.98 54.06 o 2 20 0 35.69 157.91 46.90 o 1 1 1 42.45 55.57 4.29 o 2 1 1 1890.20 1844.67 64.27 o 3 1 1 7436.68 6888.31 230.92 o 4 1 1 519.77 683.94 32.17 o 5 1 1 545.23 570.76 32.19 o 6 1 1 351.70 313.89 49.35 o 7 1 1 2.63 10.90 24.57 o 8 1 1 56.84 84.66 32.93 o 0 2 1 561.42 472.75 29.64 o 1 2 1 259.15 385.40 15.29 o 2 2 1 46740.68 46720.33 1440.51 o 3 2 1 633.12 677.07 27.73 o 4 2 1 1468.75 1427.48 54.29 o 5 2 1 3.58 12.48 10.27 o 6 2 1 35.04 49.79 17.49 o 7 2 1 0.95 33.54 28.30 o 8 2 1 57.81 59.83 32.89 o 1 3 1 621.93 535.26 19.92 o 2 3 1 20584.32 20953.46 648.59 o 3 3 1 684.80 704.76 29.30 o 4 3 1 2871.44 2766.76 92.61 o 5 3 1 193.26 249.61 19.89 o 6 3 1 291.11 345.83 34.97 o 7 3 1 60.01 28.68 24.68 o 8 3 1 2.24 -1.65 33.64 o 0 4 1 1875.70 1689.30 84.13 o 1 4 1 7870.57 7418.94 231.85 o 2 4 1 9937.73 9467.92 279.61 o 3 4 1 315.23 288.88 19.11 o 4 4 1 30.58 45.37 9.86 o 5 4 1 71.41 118.69 15.13 o 6 4 1 294.74 298.33 29.92 o 7 4 1 0.34 17.23 25.52 o 8 4 1 4.99 33.89 35.46 o 1 5 1 173.71 212.83 12.55 o 2 5 1 4672.09 4794.47 144.49 o 3 5 1 146.20 177.01 12.68 o 4 5 1 47.01 96.23 11.59 o 5 5 1 130.89 133.30 15.52 o 6 5 1 146.38 80.64 21.99 o 7 5 1 4.23 24.82 26.74 o 8 5 1 10.52 25.09 38.15 o 0 6 1 61.72 78.28 18.41 o 1 6 1 7719.57 7303.16 245.79 o 2 6 1 1945.86 2023.11 64.69 o 3 6 1 35.74 76.06 11.10 o 4 6 1 484.09 565.99 28.81 o 5 6 1 2.82 2.21 12.08 o 6 6 1 1370.98 1095.96 64.11 o 7 6 1 9.13 44.98 35.12 o 8 6 1 79.18 95.46 36.26 o 1 7 1 255.82 311.05 20.61 o 2 7 1 193.40 236.05 15.78 o 3 7 1 8.14 7.41 8.91 o 4 7 1 287.00 367.88 22.35 o 5 7 1 420.11 419.46 30.99 o 6 7 1 839.28 822.88 54.15 o 7 7 1 0.00 42.39 29.99 o 8 7 1 7.62 69.41 35.31 o 0 8 1 481.52 430.71 34.97 o 1 8 1 7167.14 6755.05 229.71 o 2 8 1 3827.24 4111.70 134.21 o 3 8 1 50.69 59.15 10.08 o 4 8 1 910.96 1010.21 43.16 o 5 8 1 2.38 18.96 16.03 o 6 8 1 76.63 99.94 24.11 o 7 8 1 243.95 234.20 41.67 o 8 8 1 439.31 415.47 55.64 o 1 9 1 126.53 122.28 14.01 o 2 9 1 21.79 13.15 9.89 o 3 9 1 164.90 187.23 15.50 o 4 9 1 0.39 -1.21 11.02 o 5 9 1 0.25 14.29 16.75 o 6 9 1 205.42 222.54 30.26 o 7 9 1 7.03 6.11 30.63 o 8 9 1 33.67 48.84 42.71 o 0 10 1 2205.31 2225.70 117.54 o 1 10 1 1016.93 973.81 46.14 o 2 10 1 695.60 782.27 43.40 o 3 10 1 142.81 150.37 16.27 o 4 10 1 19.70 43.25 13.56 o 5 10 1 27.50 22.84 20.41 o 6 10 1 46.59 35.88 22.40 o 7 10 1 172.39 221.11 92.78 o 1 11 1 76.84 90.62 19.67 o 2 11 1 92.38 132.54 17.61 o 3 11 1 239.41 296.61 24.78 o 4 11 1 315.55 311.37 32.20 o 5 11 1 427.84 508.97 54.56 o 6 11 1 36.36 21.31 27.19 o 7 11 1 29.29 23.20 39.55 o 0 12 1 2374.23 2155.11 127.87 o 1 12 1 194.22 239.71 26.24 o 2 12 1 877.45 981.62 75.36 o 3 12 1 29.13 50.65 16.01 o 4 12 1 42.53 47.78 28.47 o 5 12 1 0.00 -17.57 27.33 o 6 12 1 0.10 70.68 35.20 o 7 12 1 0.02 -50.14 49.78 o 1 13 1 21.26 25.02 14.96 o 2 13 1 79.65 114.35 18.78 o 3 13 1 143.99 131.82 20.70 o 4 13 1 52.84 87.64 26.94 o 5 13 1 0.73 -4.86 27.94 o 6 13 1 37.09 85.88 37.47 o 7 13 1 2.27 -1.65 54.53 o 0 14 1 0.03 15.11 20.85 o 1 14 1 56.79 52.95 16.94 o 2 14 1 560.29 569.82 40.56 o 3 14 1 241.06 198.73 26.40 o 4 14 1 460.81 426.56 52.67 o 5 14 1 130.36 132.56 66.75 o 6 14 1 0.00 49.62 39.25 o 1 15 1 71.31 42.46 18.17 o 2 15 1 11.40 -14.42 15.96 o 3 15 1 211.63 181.80 27.16 o 4 15 1 277.66 286.89 50.83 o 5 15 1 8.50 -31.39 31.41 o 6 15 1 42.48 45.60 39.96 o 0 16 1 35.74 25.80 24.24 o 1 16 1 178.03 144.11 23.07 o 2 16 1 39.12 8.91 17.67 o 3 16 1 10.93 30.06 23.73 o 4 16 1 42.35 41.75 34.00 o 5 16 1 169.33 71.21 73.95 o 1 17 1 176.75 166.93 24.79 o 2 17 1 77.34 102.99 29.01 o 3 17 1 0.29 18.36 30.66 o 4 17 1 11.75 59.72 37.42 o 5 17 1 1.71 -24.61 51.76 o 0 18 1 520.38 521.80 63.76 o 1 18 1 160.02 215.66 29.52 o 2 18 1 26.60 67.69 26.57 o 3 18 1 48.73 36.34 29.40 o 4 18 1 0.22 -1.18 48.28 o 1 19 1 20.13 -10.70 25.57 o 2 19 1 0.32 28.71 25.10 o 3 19 1 7.83 -4.19 30.21 o 0 20 1 7.39 -38.76 31.55 o 1 20 1 14.34 64.04 26.84 o 2 20 1 243.46 256.94 37.98 o 1 21 1 19.12 34.41 28.22 o 0 0 2 12711.74 12587.62 829.74 o 1 0 2 339.47 342.06 17.55 o 2 0 2 22616.85 21749.04 897.71 o 3 0 2 760.60 660.48 40.41 o 4 0 2 85.36 91.78 15.75 o 5 0 2 822.10 893.45 69.83 o 6 0 2 32.92 28.43 19.75 o 7 0 2 97.79 112.79 42.02 o 8 0 2 9.33 108.30 65.79 o 1 1 2 61.94 37.71 4.61 o 2 1 2 5345.17 5376.06 179.50 o 3 1 2 61.93 81.52 9.45 o 4 1 2 140.58 186.40 18.11 o 5 1 2 95.23 126.34 14.90 o 6 1 2 5.12 -8.35 14.44 o 7 1 2 76.33 91.66 27.43 o 8 1 2 75.17 106.66 35.52 o 0 2 2 6439.61 5510.26 258.81 o 1 2 2 58.26 53.65 4.70 o 2 2 2 3699.60 3747.21 119.13 o 3 2 2 413.47 541.95 25.54 o 4 2 2 0.88 16.97 7.70 o 5 2 2 884.89 959.17 47.62 o 6 2 2 106.06 67.91 21.37 o 7 2 2 83.84 91.98 28.29 o 8 2 2 1.06 77.84 31.68 o 1 3 2 9950.86 9615.80 318.53 o 2 3 2 731.11 852.44 31.49 o 3 3 2 14.90 23.83 7.70 o 4 3 2 3160.51 3242.80 106.73 o 5 3 2 127.04 142.88 19.59 o 6 3 2 186.91 186.59 28.84 o 7 3 2 6.24 22.35 26.20 o 8 3 2 19.48 66.66 30.45 o 0 4 2 11598.57 10986.49 515.27 o 1 4 2 4178.24 4240.94 141.95 o 2 4 2 781.83 779.82 30.26 o 3 4 2 416.99 456.09 22.42 o 4 4 2 3782.82 3675.62 120.40 o 5 4 2 669.59 645.40 35.19 o 6 4 2 153.39 136.75 26.22 o 7 4 2 44.21 39.68 26.52 o 8 4 2 6.11 19.84 27.20 o 1 5 2 106.66 121.46 9.43 o 2 5 2 169.26 183.41 11.70 o 3 5 2 988.67 1122.30 42.63 o 4 5 2 889.80 971.29 42.55 o 5 5 2 9.31 23.30 12.42 o 6 5 2 98.98 102.69 23.20 o 7 5 2 4.02 62.23 30.03 o 8 5 2 13.80 38.66 29.76 o 0 6 2 11605.89 10906.92 512.95 o 1 6 2 4821.18 4700.57 160.44 o 2 6 2 142.77 215.15 13.27 o 3 6 2 923.51 956.95 39.07 o 4 6 2 819.81 1042.77 41.06 o 5 6 2 828.96 773.31 42.51 o 6 6 2 896.97 805.46 53.11 o 7 6 2 27.99 74.52 30.27 o 8 6 2 8.23 62.81 41.71 o 1 7 2 1039.17 985.45 41.18 o 2 7 2 5640.66 5516.32 176.61 o 3 7 2 0.89 2.00 7.87 o 4 7 2 26.01 57.17 11.78 o 5 7 2 391.57 466.25 31.21 o 6 7 2 68.58 63.22 21.18 o 7 7 2 0.39 74.28 30.04 o 8 7 2 4.89 2.22 33.38 o 0 8 2 1386.48 1568.71 84.69 o 1 8 2 531.65 630.87 31.92 o 2 8 2 8.92 12.12 8.01 o 3 8 2 233.21 268.32 17.65 o 4 8 2 176.69 165.35 17.97 o 5 8 2 611.88 602.63 37.19 o 6 8 2 142.99 157.45 27.35 o 7 8 2 19.54 -24.21 28.44 o 8 8 2 29.15 71.42 38.37 o 1 9 2 1045.45 1022.20 46.07 o 2 9 2 220.19 202.80 18.02 o 3 9 2 227.11 266.07 19.56 o 4 9 2 58.35 63.13 16.34 o 5 9 2 62.88 51.65 26.56 o 6 9 2 29.64 33.41 27.74 o 7 9 2 19.32 5.22 27.46 o 8 9 2 38.49 22.64 42.67 o 0 10 2 8217.51 7748.74 374.24 o 1 10 2 119.17 136.21 17.18 o 2 10 2 16.01 5.06 10.86 o 3 10 2 12.07 16.55 17.33 o 4 10 2 1.78 0.40 12.98 o 5 10 2 820.67 854.12 62.11 o 6 10 2 288.94 313.11 39.48 o 7 10 2 7.64 36.79 34.02 o 1 11 2 1744.03 1691.91 69.13 o 2 11 2 898.48 971.79 48.51 o 3 11 2 1183.22 1197.73 56.83 o 4 11 2 149.43 82.73 27.09 o 5 11 2 152.37 129.46 31.94 o 6 11 2 14.55 41.59 27.39 o 7 11 2 0.01 -27.64 33.29 o 0 12 2 896.64 950.09 68.62 o 1 12 2 496.77 501.33 32.48 o 2 12 2 3.09 17.61 13.69 o 3 12 2 58.79 79.51 18.54 o 4 12 2 55.65 129.19 24.32 o 5 12 2 76.89 54.39 31.88 o 6 12 2 24.06 -0.53 32.17 o 7 12 2 71.35 22.08 46.72 o 1 13 2 81.05 57.76 21.15 o 2 13 2 324.15 299.35 26.50 o 3 13 2 9.79 39.26 17.42 o 4 13 2 519.06 672.01 50.32 o 5 13 2 15.69 18.07 29.52 o 6 13 2 9.17 55.82 35.58 o 7 13 2 0.21 41.24 47.59 o 0 14 2 47.04 26.17 22.62 o 1 14 2 34.91 10.53 20.22 o 2 14 2 298.34 311.11 28.46 o 3 14 2 32.37 62.90 20.20 o 4 14 2 0.12 62.61 25.60 o 5 14 2 2.39 32.37 33.15 o 6 14 2 21.15 50.38 37.78 o 1 15 2 231.57 295.52 27.66 o 2 15 2 2.55 8.62 16.26 o 3 15 2 120.62 62.11 21.59 o 4 15 2 6.92 1.89 24.77 o 5 15 2 0.62 53.80 36.21 o 6 15 2 11.07 5.11 36.04 o 0 16 2 46.30 56.17 40.91 o 1 16 2 18.64 42.78 18.02 o 2 16 2 852.33 772.95 51.85 o 3 16 2 22.70 61.88 25.06 o 4 16 2 48.15 49.15 33.15 o 5 16 2 36.70 79.90 39.21 o 1 17 2 1.86 3.89 17.44 o 2 17 2 89.84 61.72 21.88 o 3 17 2 2.72 12.28 25.48 o 4 17 2 0.71 47.02 46.00 o 5 17 2 49.80 94.15 41.49 o 0 18 2 403.83 379.59 50.97 o 1 18 2 53.80 53.70 21.60 o 2 18 2 0.40 5.15 21.71 o 3 18 2 7.18 20.75 28.11 o 4 18 2 29.19 29.17 38.96 o 1 19 2 41.76 35.02 27.79 o 2 19 2 7.38 7.38 23.58 o 3 19 2 0.55 14.61 30.42 o 0 20 2 157.48 149.77 43.07 o 1 20 2 180.92 207.31 32.91 o 2 20 2 28.98 69.90 29.95 o 1 21 2 0.96 23.17 27.21 o 1 1 3 122.52 208.62 12.10 o 2 1 3 3585.70 3310.90 105.71 o 3 1 3 4490.58 4439.16 134.15 o 4 1 3 1241.17 1213.45 45.66 o 5 1 3 148.16 133.08 15.46 o 6 1 3 86.81 52.31 19.40 o 7 1 3 29.12 -1.79 22.58 o 8 1 3 0.05 23.80 35.19 o 0 2 3 221.20 396.30 23.64 o 1 2 3 23443.48 23260.25 759.34 o 2 2 3 418.06 397.48 17.25 o 3 2 3 1474.30 1438.37 53.10 o 4 2 3 0.00 4.94 8.45 o 5 2 3 297.77 306.31 23.87 o 6 2 3 102.01 81.13 18.38 o 7 2 3 0.04 -12.46 24.76 o 8 2 3 4.45 24.94 31.73 o 1 3 3 3189.61 2764.94 88.58 o 2 3 3 1101.00 1000.11 35.15 o 3 3 3 4974.02 4688.93 149.62 o 4 3 3 14.08 21.32 8.15 o 5 3 3 1002.47 1048.21 48.36 o 6 3 3 23.30 23.14 20.81 o 7 3 3 0.42 2.23 24.63 o 8 3 3 71.74 58.11 30.22 o 0 4 3 23840.74 21629.60 1172.22 o 1 4 3 73.40 57.39 9.87 o 2 4 3 0.02 7.45 7.70 o 3 4 3 8.99 28.83 11.65 o 4 4 3 342.49 362.75 20.42 o 5 4 3 27.52 20.34 16.27 o 6 4 3 104.88 132.72 26.58 o 7 4 3 0.06 9.87 22.59 o 8 4 3 13.57 19.87 29.39 o 1 5 3 42.19 29.04 6.64 o 2 5 3 217.86 233.22 17.03 o 3 5 3 640.33 712.92 30.64 o 4 5 3 289.94 377.11 23.65 o 5 5 3 14.11 11.00 13.25 o 6 5 3 7.26 8.21 21.07 o 7 5 3 3.53 17.48 27.37 o 8 5 3 37.00 64.01 31.02 o 0 6 3 4190.36 3759.95 183.19 o 1 6 3 3354.43 3174.42 102.95 o 2 6 3 463.18 477.19 27.29 o 3 6 3 588.93 678.39 30.75 o 4 6 3 3.36 35.26 10.47 o 5 6 3 386.11 381.51 27.72 o 6 6 3 77.91 94.51 22.67 o 7 6 3 51.00 78.38 27.10 o 8 6 3 5.58 4.91 28.32 o 1 7 3 82.72 108.78 11.79 o 2 7 3 144.46 157.68 12.75 o 3 7 3 124.54 122.41 12.18 o 4 7 3 189.69 235.47 22.88 o 5 7 3 456.27 477.93 31.88 o 6 7 3 96.57 65.41 22.00 o 7 7 3 63.78 59.37 27.65 o 8 7 3 23.22 -7.07 30.59 o 0 8 3 1999.14 1856.75 97.97 o 1 8 3 1147.75 1209.23 50.03 o 2 8 3 225.22 271.41 17.34 o 3 8 3 268.55 251.54 23.49 o 4 8 3 29.74 36.45 13.15 o 5 8 3 162.75 171.84 22.58 o 6 8 3 292.37 333.20 35.33 o 7 8 3 401.82 348.86 43.87 o 8 8 3 130.13 102.75 36.18 o 1 9 3 1.24 12.93 9.20 o 2 9 3 1047.42 953.02 45.95 o 3 9 3 21.45 14.83 10.22 o 4 9 3 172.80 225.79 21.66 o 5 9 3 12.65 -21.47 15.49 o 6 9 3 66.47 81.83 28.33 o 7 9 3 9.83 34.16 27.18 o 8 9 3 2.72 59.13 34.57 o 0 10 3 677.00 763.60 56.04 o 1 10 3 939.21 900.00 43.90 o 2 10 3 1673.54 1554.06 65.39 o 3 10 3 72.32 85.17 15.40 o 4 10 3 1.35 -19.82 15.61 o 5 10 3 65.77 56.03 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