#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2103835.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_2103835_Fobs loop_ _publ_author_name 'Bowes, Katharine F.' 'Ferguson, George' 'Lough, Alan J.' 'Glidewell, Christopher' _publ_section_title ; Salts of maleic and fumaric acids with organic polyamines: comparison of isomeric acids as building blocks in supramolecular chemistry ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 100 _journal_page_last 117 _journal_volume 59 _journal_year 2003 _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 115.070 _cell_angle_gamma 90.000 _cell_length_a 20.1118 _cell_length_b 6.4737 _cell_length_c 12.5409 _exptl_crystal_F_000 728.00 _reflns_d_resolution_high 0.7694 _[local]_cod_data_source_file na0143IVsup5.hkl _[local]_cod_data_source_block IV #BEGIN Tags that were not found in dictionaries: _shelx_title ' kfb140 2:1 dabco on 2-fold in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 204.93 _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 1094.20 1030.70 57.87 o 6 0 0 161.05 171.85 34.05 o 8 0 0 854.66 777.10 39.08 o 10 0 0 2615.67 3065.03 128.74 o 12 0 0 620.17 506.44 85.65 o 14 0 0 10911.49 10898.02 357.57 o 16 0 0 6083.03 6332.78 226.79 o 18 0 0 22.53 33.67 16.17 o 20 0 0 0.15 -20.06 20.06 o 22 0 0 23.35 5.09 33.49 o 3 1 0 10416.52 8879.90 368.93 o 5 1 0 4549.04 3743.06 570.16 o 7 1 0 925.61 659.31 120.94 o 9 1 0 237.40 240.82 34.06 o 11 1 0 1102.68 1214.13 46.52 o 13 1 0 152.10 151.95 27.13 o 15 1 0 884.33 851.42 41.15 o 17 1 0 1124.87 1164.82 55.87 o 19 1 0 289.73 325.10 23.85 o 21 1 0 60.90 91.62 11.11 o 23 1 0 94.97 67.41 33.95 o 4 2 0 171.46 168.45 29.06 o 6 2 0 110.19 89.13 7.81 o 8 2 0 10.10 7.20 4.05 o 10 2 0 1067.61 1131.33 36.52 o 12 2 0 1040.22 910.34 113.51 o 14 2 0 5053.82 4956.00 484.66 o 16 2 0 3725.24 3941.92 165.98 o 18 2 0 421.32 385.99 33.07 o 20 2 0 205.82 161.69 22.71 o 22 2 0 123.48 108.04 28.92 o 3 3 0 709.64 603.75 43.77 o 5 3 0 140.76 132.20 11.46 o 7 3 0 657.50 594.64 119.33 o 9 3 0 4.93 5.21 6.73 o 11 3 0 179.61 159.96 23.63 o 13 3 0 59.74 49.66 12.45 o 15 3 0 361.97 338.57 41.70 o 17 3 0 278.99 267.35 22.04 o 19 3 0 342.73 374.08 31.09 o 21 3 0 29.64 27.36 17.64 o 2 4 0 5348.71 3622.88 430.82 o 4 4 0 59.62 39.78 12.63 o 6 4 0 70.42 64.58 12.41 o 8 4 0 0.23 -5.82 5.82 o 10 4 0 324.54 291.91 31.43 o 12 4 0 590.76 618.93 58.04 o 14 4 0 1088.95 1194.49 82.70 o 16 4 0 689.08 772.57 54.69 o 18 4 0 590.31 716.95 67.29 o 20 4 0 79.24 63.67 35.71 o 1 5 0 798.76 657.66 38.87 o 3 5 0 276.83 194.44 51.23 o 5 5 0 0.13 14.19 10.22 o 7 5 0 572.40 457.23 53.73 o 9 5 0 0.11 1.82 7.11 o 11 5 0 119.80 113.29 13.13 o 13 5 0 412.60 449.82 29.53 o 15 5 0 26.17 11.74 8.76 o 17 5 0 39.65 53.27 24.93 o 19 5 0 0.49 -1.20 22.91 o 0 6 0 472.27 484.37 66.16 o 2 6 0 87.22 69.81 23.09 o 4 6 0 299.94 293.11 28.64 o 6 6 0 12.63 13.79 9.80 o 8 6 0 1.89 2.37 9.44 o 10 6 0 13.70 19.13 9.62 o 12 6 0 67.53 58.95 20.38 o 14 6 0 25.13 14.16 13.00 o 16 6 0 98.22 131.49 30.11 o 1 7 0 288.96 290.47 48.79 o 3 7 0 208.06 226.23 49.59 o 5 7 0 91.06 76.20 26.49 o 7 7 0 5.25 13.58 21.95 o 9 7 0 135.35 112.50 27.36 o 11 7 0 80.11 76.68 23.05 o 13 7 0 230.09 263.03 34.34 o 0 8 0 135.80 109.26 49.42 o 2 8 0 23.63 41.06 24.22 o 4 8 0 37.84 28.29 35.11 o 6 8 0 6.86 0.34 17.14 o -23 1 1 100.89 134.23 29.41 o -21 1 1 77.31 81.86 8.95 o -19 1 1 106.87 147.61 13.63 o -17 1 1 503.24 514.57 24.91 o -15 1 1 292.52 303.58 15.53 o -13 1 1 2.54 -5.72 6.71 o -11 1 1 159.96 171.43 12.27 o -9 1 1 616.84 646.84 41.95 o -7 1 1 368.55 260.19 23.61 o -5 1 1 1110.48 887.99 77.21 o -3 1 1 3927.00 3514.52 298.23 o -1 1 1 658.18 529.14 32.87 o 1 1 1 8.95 22.51 3.61 o 3 1 1 43.50 72.16 5.72 o 5 1 1 56.92 54.67 5.44 o 7 1 1 699.71 719.70 20.02 o 9 1 1 54.79 52.82 5.05 o 11 1 1 1205.70 1209.04 38.30 o 13 1 1 352.59 373.83 16.84 o 15 1 1 199.25 201.23 15.54 o 17 1 1 148.32 109.45 18.62 o 19 1 1 85.84 59.15 11.75 o 21 1 1 0.26 10.16 7.44 o -22 2 1 17.66 32.49 22.04 o -20 2 1 2.39 13.39 15.59 o -18 2 1 23.00 21.24 14.97 o -16 2 1 1236.21 1212.85 46.73 o -14 2 1 134.67 142.58 12.56 o -12 2 1 386.48 376.13 17.58 o -10 2 1 24.14 11.09 5.34 o -8 2 1 966.68 957.87 82.80 o -6 2 1 63.74 46.89 4.99 o -4 2 1 18.60 7.95 4.53 o -2 2 1 4194.84 3192.17 286.21 o 0 2 1 15814.72 9732.61 2772.74 o 2 2 1 4796.30 4388.17 335.45 o 4 2 1 134.09 96.79 7.98 o 6 2 1 1355.70 1309.43 56.24 o 8 2 1 46.95 37.12 5.77 o 10 2 1 313.51 295.61 19.32 o 12 2 1 14.00 23.25 20.55 o 14 2 1 3442.61 3884.66 154.33 o 16 2 1 372.87 329.58 29.78 o 18 2 1 33.80 40.53 12.26 o 20 2 1 130.24 114.84 20.91 o 22 2 1 0.77 11.09 32.94 o -21 3 1 2.33 19.59 15.92 o -19 3 1 344.03 383.75 29.14 o -17 3 1 713.95 797.69 43.44 o -15 3 1 33.11 12.98 9.68 o -13 3 1 761.82 757.77 28.73 o -11 3 1 739.23 797.52 68.81 o -9 3 1 334.43 302.73 50.55 o -7 3 1 307.96 295.40 26.32 o -5 3 1 44.94 27.09 8.00 o -3 3 1 10529.38 7648.72 652.98 o -1 3 1 230.31 193.26 25.92 o 1 3 1 606.36 571.23 44.08 o 3 3 1 185.60 181.51 20.38 o 5 3 1 214.60 195.57 12.20 o 7 3 1 902.61 804.51 30.71 o 9 3 1 603.76 669.89 27.11 o 11 3 1 408.73 427.67 35.07 o 13 3 1 196.56 158.30 16.30 o 15 3 1 109.71 60.23 12.53 o 17 3 1 38.56 31.71 13.74 o 19 3 1 439.19 462.00 34.95 o 21 3 1 137.83 84.96 33.85 o -20 4 1 177.96 219.88 39.67 o -18 4 1 158.74 133.83 23.36 o -16 4 1 2681.81 3060.99 207.53 o -14 4 1 24.00 23.56 6.66 o -12 4 1 14.17 -1.24 9.59 o -10 4 1 36.11 17.66 6.24 o -8 4 1 280.79 233.41 17.88 o -6 4 1 713.92 618.59 27.28 o -4 4 1 1228.83 778.59 194.44 o -2 4 1 2872.62 2387.34 211.61 o 2 4 1 1224.51 1193.63 80.43 o 4 4 1 239.56 299.48 30.03 o 6 4 1 951.27 928.13 61.02 o 8 4 1 7.42 -9.48 9.48 o 10 4 1 100.65 110.05 10.91 o 12 4 1 2076.96 2343.38 119.24 o 14 4 1 713.34 707.69 96.86 o 16 4 1 4.22 3.66 17.22 o 18 4 1 36.32 51.94 20.22 o 20 4 1 0.03 7.57 43.02 o -19 5 1 92.49 69.89 28.20 o -17 5 1 583.79 612.78 50.08 o -15 5 1 182.49 194.97 18.45 o -13 5 1 486.54 544.58 30.95 o -11 5 1 224.48 206.73 17.49 o -9 5 1 74.46 45.27 10.59 o -7 5 1 257.02 274.28 20.24 o -5 5 1 154.68 160.31 30.51 o -3 5 1 2808.63 2029.11 476.17 o -1 5 1 0.40 0.48 10.66 o 1 5 1 102.55 88.24 43.79 o 3 5 1 66.63 77.84 18.86 o 5 5 1 0.13 2.41 8.17 o 7 5 1 7.94 -0.43 7.67 o 9 5 1 1755.98 1956.38 98.25 o 11 5 1 20.20 16.45 9.76 o 13 5 1 396.59 389.86 49.80 o 15 5 1 115.15 103.74 15.53 o 17 5 1 3.18 -20.48 23.60 o -16 6 1 410.35 481.36 63.80 o -14 6 1 139.32 127.02 18.31 o -12 6 1 4.78 -8.83 12.22 o -10 6 1 113.26 113.79 18.55 o -8 6 1 311.09 311.82 30.36 o -6 6 1 61.92 64.83 13.03 o -4 6 1 599.86 627.00 59.17 o -2 6 1 1193.44 1129.33 317.90 o 0 6 1 956.53 833.39 207.87 o 2 6 1 3.22 -0.90 14.52 o 4 6 1 359.21 300.41 38.71 o 6 6 1 379.12 274.62 53.04 o 8 6 1 15.07 7.86 13.19 o 10 6 1 7.46 7.07 10.00 o 12 6 1 974.01 1029.22 98.71 o 14 6 1 566.17 635.69 57.93 o -13 7 1 6.32 1.53 16.61 o -11 7 1 2.00 -13.20 13.20 o -9 7 1 24.44 -2.09 12.42 o -7 7 1 0.35 -10.32 13.00 o -5 7 1 437.78 506.00 92.61 o -3 7 1 246.84 229.54 32.92 o -1 7 1 9.52 10.98 15.24 o 1 7 1 24.69 6.08 15.48 o 3 7 1 22.26 -16.48 16.51 o 5 7 1 76.52 61.60 18.03 o 7 7 1 14.37 6.09 15.98 o 9 7 1 443.61 450.48 39.60 o 11 7 1 201.97 190.66 33.05 o -6 8 1 0.03 1.77 17.40 o -4 8 1 211.18 229.51 42.77 o -2 8 1 264.67 283.16 45.70 o 0 8 1 146.10 108.42 31.37 o 2 8 1 6.28 6.54 20.99 o 4 8 1 48.17 73.09 28.29 o 6 8 1 0.08 28.01 20.11 o -24 0 2 540.90 504.39 88.06 o -22 0 2 325.48 321.14 62.12 o -20 0 2 125.09 63.19 37.39 o -18 0 2 10.94 -20.59 25.79 o -16 0 2 910.04 844.04 62.86 o -14 0 2 7464.93 8355.88 290.81 o -12 0 2 363.94 488.84 19.80 o -10 0 2 3023.01 3262.90 184.23 o -8 0 2 8025.13 8816.03 370.68 o -6 0 2 424.76 428.41 15.51 o -4 0 2 17846.64 16534.05 618.86 o -2 0 2 2198.77 1801.51 102.26 o 0 0 2 248.28 345.08 18.47 o 4 0 2 399.68 463.76 23.44 o 6 0 2 20909.29 22446.01 998.33 o 8 0 2 820.38 895.53 32.77 o 10 0 2 216.70 251.43 16.92 o 12 0 2 95.86 97.87 11.14 o 14 0 2 429.53 440.55 26.68 o 16 0 2 5503.52 6203.99 294.65 o 18 0 2 14.81 -4.21 12.28 o 20 0 2 288.00 315.82 20.52 o 22 0 2 0.07 -8.02 37.50 o -23 1 2 53.72 8.02 21.01 o -21 1 2 103.55 108.57 16.23 o -19 1 2 2623.12 2651.19 150.66 o -17 1 2 199.21 227.19 13.82 o -15 1 2 4.03 1.67 6.88 o -13 1 2 1619.39 1732.02 54.17 o -11 1 2 8.41 11.90 4.42 o -9 1 2 10633.99 11524.98 382.32 o -7 1 2 4927.30 4099.55 547.81 o -5 1 2 2751.05 2678.85 108.33 o -3 1 2 34348.67 36888.05 2319.58 o -1 1 2 3305.85 3020.98 110.90 o 1 1 2 113.73 170.26 20.26 o 3 1 2 691.26 470.89 13.04 o 5 1 2 17354.44 18627.27 456.56 o 7 1 2 9392.26 9523.22 231.03 o 9 1 2 2606.81 2623.11 73.87 o 11 1 2 1896.73 1985.58 53.88 o 13 1 2 19.36 16.96 12.94 o 15 1 2 675.33 662.24 29.04 o 17 1 2 8.09 23.99 11.30 o 19 1 2 13.52 15.47 10.23 o 21 1 2 1755.07 1932.38 138.79 o -24 2 2 836.22 994.29 144.72 o -22 2 2 5.32 11.03 12.15 o -20 2 2 83.45 77.82 11.53 o -18 2 2 333.84 367.51 23.25 o -16 2 2 61.24 57.28 11.15 o -14 2 2 3227.17 3549.23 100.70 o -12 2 2 2.89 9.98 6.18 o -10 2 2 3182.61 3269.94 141.26 o -8 2 2 1679.84 1816.68 81.49 o -6 2 2 604.38 621.42 29.48 o -4 2 2 3307.23 2233.99 569.97 o -2 2 2 2081.74 1762.61 118.74 o 0 2 2 14593.98 12617.86 2718.88 o 2 2 2 6706.66 6173.06 294.67 o 4 2 2 320.10 306.71 13.17 o 6 2 2 3328.12 3173.59 95.14 o 8 2 2 232.65 214.34 10.48 o 10 2 2 455.09 509.06 25.98 o 12 2 2 337.73 340.23 17.92 o 14 2 2 30.86 21.61 5.96 o 16 2 2 2101.74 2270.28 133.70 o 18 2 2 52.62 18.54 11.70 o 20 2 2 44.19 40.31 20.36 o -23 3 2 51.29 65.78 16.07 o -21 3 2 935.26 1086.08 114.71 o -19 3 2 49.58 51.00 11.72 o -17 3 2 498.71 573.36 53.32 o -15 3 2 0.29 5.62 8.04 o -13 3 2 421.08 416.02 16.34 o -11 3 2 853.28 913.64 125.70 o -9 3 2 750.92 613.62 94.39 o -7 3 2 3433.21 3695.54 189.13 o -5 3 2 1095.24 1113.65 94.80 o -3 3 2 578.83 637.91 45.70 o -1 3 2 2561.58 1995.95 588.39 o 1 3 2 1062.87 1101.30 89.04 o 3 3 2 82.27 78.48 12.34 o 5 3 2 3328.60 3424.99 103.24 o 7 3 2 3377.43 3337.49 328.03 o 9 3 2 1301.96 1206.02 149.68 o 11 3 2 285.79 252.77 29.57 o 13 3 2 291.49 237.11 22.13 o 15 3 2 171.39 149.55 20.06 o 17 3 2 5.74 16.48 14.51 o 19 3 2 136.94 134.30 27.59 o -20 4 2 1.19 16.20 18.03 o -18 4 2 173.03 169.00 21.12 o -16 4 2 376.34 446.36 29.89 o -14 4 2 109.77 121.48 15.04 o -12 4 2 110.58 127.44 9.78 o -10 4 2 294.30 333.80 16.72 o -8 4 2 607.74 479.20 81.63 o -6 4 2 39.55 46.17 20.32 o -4 4 2 1037.31 984.01 74.09 o -2 4 2 121.89 129.54 22.11 o 2 4 2 422.25 416.98 35.47 o 4 4 2 542.03 550.91 36.46 o 6 4 2 653.26 603.73 25.66 o 8 4 2 38.92 19.90 15.08 o 10 4 2 60.08 49.84 11.87 o 12 4 2 135.79 155.49 20.58 o 14 4 2 274.55 263.14 23.71 o 16 4 2 204.73 201.23 29.75 o 18 4 2 207.61 185.17 33.15 o -19 5 2 7.96 -17.27 32.51 o -17 5 2 36.23 47.57 18.72 o -15 5 2 13.83 16.44 8.71 o -13 5 2 95.12 126.04 13.32 o -11 5 2 561.10 640.68 35.90 o -9 5 2 118.38 132.97 12.20 o -7 5 2 353.60 302.49 49.96 o -5 5 2 45.68 26.63 12.01 o -3 5 2 120.60 161.18 25.15 o -1 5 2 43.08 56.68 22.98 o 1 5 2 116.74 169.09 24.82 o 3 5 2 886.37 958.62 70.02 o 5 5 2 997.46 1038.53 49.21 o 7 5 2 10.80 -2.47 8.81 o 9 5 2 734.13 788.47 47.18 o 11 5 2 0.12 2.83 11.07 o 13 5 2 99.63 66.93 14.30 o 15 5 2 164.75 149.90 22.20 o 17 5 2 10.20 20.74 24.37 o -16 6 2 167.64 199.97 41.85 o -14 6 2 22.30 48.07 20.02 o -12 6 2 18.20 24.46 9.75 o -10 6 2 25.98 27.20 12.75 o -8 6 2 92.51 100.13 21.69 o -6 6 2 16.24 10.81 22.11 o -4 6 2 128.09 74.07 52.03 o -2 6 2 856.01 720.50 237.78 o 0 6 2 14.00 11.97 11.39 o 2 6 2 219.62 218.29 75.45 o 4 6 2 306.70 225.60 57.94 o 6 6 2 0.61 0.36 9.22 o 8 6 2 0.88 -9.26 10.12 o 10 6 2 0.23 9.79 13.11 o 12 6 2 5.83 -1.63 13.19 o 14 6 2 77.84 58.26 27.96 o -13 7 2 51.41 70.34 22.08 o -11 7 2 149.58 208.49 28.19 o -9 7 2 34.78 44.34 17.35 o -7 7 2 0.46 -11.81 11.81 o -5 7 2 1.70 8.40 14.40 o -3 7 2 20.37 -10.82 16.45 o -1 7 2 62.00 68.34 22.43 o 1 7 2 18.25 -8.13 16.00 o 3 7 2 440.25 201.17 61.86 o 5 7 2 55.97 36.35 13.18 o 7 7 2 15.03 28.38 19.55 o 9 7 2 5.60 7.81 17.31 o 11 7 2 0.83 -19.66 19.66 o -8 8 2 10.01 -13.49 24.11 o -6 8 2 46.33 36.49 17.56 o -4 8 2 117.27 95.54 32.40 o -2 8 2 17.40 4.54 21.01 o 0 8 2 136.16 123.27 35.73 o 2 8 2 18.12 21.08 18.40 o 4 8 2 22.68 28.17 17.43 o -25 1 3 18.98 26.10 33.51 o -23 1 3 12.57 -23.84 23.84 o -21 1 3 9.83 3.41 8.33 o -19 1 3 234.49 186.93 20.96 o -17 1 3 0.32 3.64 9.21 o -15 1 3 49.39 43.45 10.17 o -13 1 3 35.37 25.81 5.89 o -11 1 3 325.79 319.92 18.94 o -9 1 3 3577.70 3460.99 237.75 o -7 1 3 4050.64 3934.82 106.91 o -5 1 3 4344.51 4185.73 216.18 o -3 1 3 49.93 31.82 3.33 o -1 1 3 158.71 185.01 7.99 o 1 1 3 130.22 118.86 6.32 o 3 1 3 954.12 923.98 23.49 o 5 1 3 1825.18 1792.92 42.70 o 7 1 3 67.69 59.57 6.93 o 9 1 3 433.54 445.19 15.46 o 11 1 3 1012.93 1010.92 29.13 o 13 1 3 660.49 679.20 27.26 o 15 1 3 261.17 242.00 13.95 o 17 1 3 3.09 2.22 7.16 o 19 1 3 72.49 69.49 14.37 o 21 1 3 4.74 31.43 60.14 o -24 2 3 6.08 -21.02 27.53 o -22 2 3 31.34 37.83 25.88 o -20 2 3 2.85 6.86 10.45 o -18 2 3 12.67 30.04 7.34 o -16 2 3 0.11 -3.52 7.68 o -14 2 3 554.39 579.23 20.96 o -12 2 3 2020.40 2224.36 79.43 o -10 2 3 71.96 76.67 7.83 o -8 2 3 100.97 148.73 25.22 o -6 2 3 459.20 484.30 35.69 o -4 2 3 805.25 711.02 40.34 o -2 2 3 547.97 565.43 23.24 o 0 2 3 3799.50 3705.18 159.64 o 2 2 3 919.49 699.38 145.25 o 4 2 3 2533.89 2513.73 96.86 o 6 2 3 50.98 55.56 9.72 o 8 2 3 2.93 10.26 5.17 o 10 2 3 240.31 286.23 22.65 o 12 2 3 530.80 527.19 32.93 o 14 2 3 231.35 213.87 36.17 o 16 2 3 532.98 483.21 51.38 o 18 2 3 340.68 399.63 37.91 o 20 2 3 197.26 182.03 48.69 o -23 3 3 4.13 -6.88 24.76 o -21 3 3 55.57 38.81 12.73 o -19 3 3 894.91 898.00 51.99 o -17 3 3 126.60 126.75 13.88 o -15 3 3 33.89 29.13 7.18 o -13 3 3 71.03 81.52 7.24 o -11 3 3 32.77 22.20 8.95 o -9 3 3 405.80 504.19 23.76 o -7 3 3 72.48 111.27 24.60 o -5 3 3 119.36 108.88 31.55 o -3 3 3 708.22 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