#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/38/2103833.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_2103833_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 115.996 _cell_angle_gamma 90.000 _cell_length_a 24.0370 _cell_length_b 6.7434 _cell_length_c 11.4388 _exptl_crystal_F_000 808.00 _reflns_d_resolution_high 0.7695 _[local]_cod_data_source_file na0143IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' 208 - SHELXL' _shelx_refln_list_code 4 _shelx_F_calc_maximum 172.18 _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 3195.72 2697.35 117.75 o 6 0 0 506.50 661.96 43.67 o 8 0 0 1770.96 1798.94 84.05 o 10 0 0 77.18 105.25 9.93 o 12 0 0 11781.60 12372.88 719.42 o 14 0 0 32.21 65.22 6.96 o 16 0 0 2536.53 2608.46 110.35 o 18 0 0 1909.64 1954.61 119.19 o 20 0 0 894.28 943.56 61.07 o 22 0 0 1520.36 1394.86 134.31 o 24 0 0 4.74 9.28 15.71 o 26 0 0 429.07 344.51 49.50 o 28 0 0 7.06 -2.16 16.61 o 3 1 0 822.24 712.02 31.17 o 5 1 0 122.43 141.64 8.17 o 7 1 0 4748.05 4442.13 120.38 o 9 1 0 3125.56 3153.55 98.57 o 11 1 0 1061.39 1119.42 31.38 o 13 1 0 303.09 297.61 10.05 o 15 1 0 58.93 64.77 5.61 o 17 1 0 155.21 151.46 8.61 o 19 1 0 690.90 650.59 24.40 o 21 1 0 792.01 790.71 39.66 o 23 1 0 152.34 149.31 18.07 o 25 1 0 25.23 43.41 11.61 o 27 1 0 23.59 -7.12 13.99 o 6 2 0 0.17 1.02 10.92 o 8 2 0 123.32 91.53 6.09 o 10 2 0 1654.97 1754.41 68.23 o 12 2 0 1136.41 1229.88 46.36 o 14 2 0 4.07 15.61 9.25 o 16 2 0 177.66 188.58 10.38 o 18 2 0 1103.55 1181.86 40.27 o 20 2 0 1336.83 1308.16 60.06 o 22 2 0 0.00 1.31 7.91 o 24 2 0 9.79 23.32 14.62 o 1 3 0 142.45 88.10 11.19 o 3 3 0 2054.35 1877.86 215.26 o 5 3 0 1001.24 853.48 61.06 o 7 3 0 36.79 32.56 4.93 o 9 3 0 232.46 209.18 10.90 o 11 3 0 272.20 295.47 16.95 o 13 3 0 7.70 -1.12 4.97 o 15 3 0 12.50 21.24 9.66 o 17 3 0 459.60 429.94 21.40 o 19 3 0 68.61 64.32 6.79 o 21 3 0 0.01 1.37 9.35 o 23 3 0 212.70 196.38 19.07 o 25 3 0 213.44 192.57 25.78 o 0 4 0 2278.24 2054.53 184.22 o 2 4 0 4697.35 4354.31 427.98 o 4 4 0 8963.71 8958.73 707.76 o 6 4 0 4761.83 4476.82 364.76 o 8 4 0 1729.74 1880.30 82.45 o 10 4 0 689.82 783.75 28.76 o 12 4 0 633.43 637.52 25.42 o 14 4 0 621.22 696.84 27.03 o 16 4 0 56.95 43.57 7.49 o 18 4 0 11.26 4.05 5.80 o 20 4 0 134.52 139.37 11.84 o 22 4 0 49.61 33.63 13.91 o 24 4 0 44.56 45.84 20.44 o 1 5 0 623.22 662.47 75.17 o 5 5 0 67.94 58.80 9.91 o 7 5 0 36.82 41.20 14.92 o 9 5 0 202.09 229.94 42.99 o 11 5 0 98.23 93.28 14.82 o 13 5 0 0.34 -0.95 8.47 o 15 5 0 204.41 165.35 11.95 o 17 5 0 60.47 68.03 9.90 o 19 5 0 0.05 -8.81 11.46 o 21 5 0 23.28 17.98 9.51 o 2 6 0 341.33 347.83 25.71 o 4 6 0 326.18 280.75 37.51 o 6 6 0 1636.33 1693.77 132.66 o 8 6 0 71.73 53.21 18.48 o 10 6 0 1.62 -10.51 10.51 o 12 6 0 40.46 34.15 9.34 o 14 6 0 258.47 279.73 15.39 o 16 6 0 28.95 18.27 10.70 o 18 6 0 314.00 308.18 26.31 o 20 6 0 11.15 -12.78 13.09 o 1 7 0 146.38 135.73 30.23 o 3 7 0 1.34 6.35 20.44 o 5 7 0 21.99 26.52 13.96 o 7 7 0 2.14 0.04 20.12 o 9 7 0 7.93 14.60 9.34 o 11 7 0 201.57 201.15 17.87 o 13 7 0 159.61 141.60 17.52 o 15 7 0 50.71 27.72 12.00 o 0 8 0 87.38 64.01 30.92 o 4 8 0 60.63 44.17 18.94 o 6 8 0 746.17 689.47 64.11 o 8 8 0 20.07 -3.47 11.85 o 10 8 0 120.04 119.75 25.11 o -27 1 1 13.34 14.87 13.29 o -25 1 1 63.47 56.89 11.50 o -23 1 1 1390.32 1397.85 91.77 o -21 1 1 520.33 404.30 25.56 o -19 1 1 263.31 267.18 16.31 o -17 1 1 63.28 89.99 8.17 o -15 1 1 1866.34 2009.92 50.85 o -13 1 1 270.49 354.02 11.06 o -11 1 1 1761.69 1954.15 68.74 o -9 1 1 5421.29 5850.71 211.60 o -7 1 1 249.59 291.79 11.80 o -5 1 1 161.66 258.44 16.85 o -3 1 1 66.78 104.35 7.84 o -1 1 1 0.03 -4.14 5.30 o 1 1 1 7421.03 7105.47 494.71 o 5 1 1 12.73 -4.59 5.03 o 7 1 1 1035.76 952.54 30.55 o 9 1 1 586.48 630.50 15.63 o 11 1 1 1759.09 1857.24 50.96 o 13 1 1 18.64 38.67 6.64 o 15 1 1 3.22 6.34 5.65 o 17 1 1 0.58 14.23 7.29 o 19 1 1 599.96 585.19 27.44 o 21 1 1 81.23 53.95 10.33 o 23 1 1 168.93 161.34 13.57 o 25 1 1 207.80 194.74 27.98 o -26 2 1 39.36 44.27 22.53 o -24 2 1 12.10 24.04 14.60 o -22 2 1 60.45 52.39 9.70 o -20 2 1 31.60 26.04 6.36 o -18 2 1 26.03 46.59 9.36 o -16 2 1 1758.30 1982.41 65.68 o -14 2 1 2646.42 2802.52 85.23 o -12 2 1 487.75 524.49 15.39 o -10 2 1 513.21 549.82 20.62 o -8 2 1 795.70 776.08 27.83 o -6 2 1 2.21 -2.96 9.87 o -4 2 1 29646.74 32518.64 2616.13 o -2 2 1 13095.90 12766.93 909.70 o 0 2 1 17195.71 15705.34 1148.80 o 2 2 1 8104.30 7304.42 611.88 o 4 2 1 9371.73 9806.88 420.87 o 6 2 1 1544.23 1565.77 52.58 o 8 2 1 876.27 928.25 43.24 o 10 2 1 1597.67 1641.37 56.72 o 12 2 1 1480.89 1612.94 44.25 o 14 2 1 726.51 799.15 23.65 o 16 2 1 521.16 502.86 17.45 o 18 2 1 276.74 258.13 14.61 o 20 2 1 65.86 81.87 10.67 o 22 2 1 1023.18 1170.38 85.54 o 24 2 1 343.25 316.74 26.60 o 26 2 1 28.81 45.14 24.69 o -25 3 1 319.77 307.61 31.84 o -23 3 1 151.93 127.88 13.73 o -21 3 1 150.23 134.20 11.19 o -19 3 1 251.31 226.71 12.90 o -17 3 1 1993.23 2124.27 77.63 o -15 3 1 69.82 64.21 7.19 o -13 3 1 1706.20 1874.26 53.91 o -11 3 1 351.32 406.98 15.85 o -9 3 1 169.88 157.01 10.46 o -7 3 1 3199.82 3079.91 183.10 o -5 3 1 8.63 16.11 5.94 o -3 3 1 200.27 161.27 17.11 o -1 3 1 21.10 33.78 12.70 o 3 3 1 28.52 30.92 7.05 o 5 3 1 5756.50 5969.07 226.42 o 7 3 1 138.49 151.59 8.75 o 9 3 1 2050.59 2155.16 71.74 o 11 3 1 30.17 35.28 7.68 o 13 3 1 551.47 573.81 30.90 o 15 3 1 28.59 19.75 6.51 o 17 3 1 381.45 360.60 21.00 o 19 3 1 9.77 8.86 8.98 o 21 3 1 10.40 8.13 13.91 o 23 3 1 40.94 26.04 16.53 o 25 3 1 69.40 27.43 26.73 o -24 4 1 83.99 88.19 18.66 o -22 4 1 79.95 86.12 13.44 o -20 4 1 46.79 78.84 10.17 o -18 4 1 432.01 449.89 21.79 o -16 4 1 53.84 64.88 6.09 o -14 4 1 38.32 22.53 8.99 o -12 4 1 1593.02 1694.38 61.66 o -10 4 1 204.82 210.92 13.96 o -8 4 1 19.78 38.92 12.76 o -6 4 1 4804.66 4857.64 379.43 o -4 4 1 1.38 17.01 16.31 o -2 4 1 18.47 38.15 12.70 o 0 4 1 2265.34 2317.87 168.88 o 2 4 1 7734.42 7667.30 607.75 o 4 4 1 3057.69 2901.50 319.36 o 6 4 1 546.39 554.84 22.54 o 8 4 1 170.05 193.47 17.09 o 10 4 1 1078.83 1208.47 42.18 o 12 4 1 77.29 95.25 8.66 o 14 4 1 1219.33 1311.29 69.79 o 16 4 1 738.99 761.97 54.05 o 18 4 1 26.62 25.93 10.33 o 20 4 1 480.97 527.65 35.05 o 22 4 1 91.79 90.68 20.22 o -23 5 1 3.34 4.57 27.36 o -21 5 1 119.16 119.92 12.48 o -19 5 1 33.19 34.88 8.68 o -17 5 1 59.60 67.12 10.34 o -15 5 1 1307.36 1424.06 64.84 o -13 5 1 28.74 13.02 8.67 o -11 5 1 300.90 309.57 24.84 o -9 5 1 79.10 59.56 19.11 o -7 5 1 450.65 456.55 41.42 o -5 5 1 388.91 374.94 37.79 o -3 5 1 325.17 301.94 40.45 o -1 5 1 932.58 1004.15 102.23 o 1 5 1 304.07 293.82 20.82 o 3 5 1 553.41 510.59 47.95 o 5 5 1 113.35 111.85 17.02 o 7 5 1 410.94 462.28 21.71 o 9 5 1 328.96 306.78 24.77 o 11 5 1 738.73 823.60 30.43 o 13 5 1 7.33 0.21 9.28 o 15 5 1 758.80 817.96 47.94 o 17 5 1 6.70 -5.13 13.00 o 19 5 1 8.42 10.98 10.66 o 21 5 1 67.08 56.44 21.14 o -20 6 1 11.54 41.48 30.82 o -18 6 1 26.35 38.79 10.88 o -16 6 1 20.91 32.07 15.20 o -14 6 1 39.04 40.78 9.81 o -12 6 1 15.88 23.73 8.48 o -10 6 1 1932.56 2092.62 172.86 o -8 6 1 1178.27 1277.64 122.35 o -6 6 1 201.90 191.05 24.91 o -4 6 1 0.83 13.46 17.71 o -2 6 1 28.27 23.98 12.17 o 0 6 1 899.59 914.67 78.82 o 2 6 1 1072.58 1015.12 92.51 o 4 6 1 241.88 180.20 32.22 o 6 6 1 943.79 1002.28 45.46 o 8 6 1 1927.02 2244.16 140.79 o 10 6 1 93.95 100.97 10.99 o 12 6 1 983.35 1176.14 65.78 o 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629.51 24.50 o -18 0 2 5286.09 5574.69 177.63 o -16 0 2 71.24 68.53 6.90 o -14 0 2 1088.23 1059.82 40.02 o -12 0 2 60.50 39.38 7.30 o -10 0 2 10062.22 10429.89 361.67 o -8 0 2 230.39 119.77 9.56 o -6 0 2 8934.83 9888.56 443.09 o -4 0 2 9569.68 8630.83 340.64 o 0 0 2 19040.62 20023.01 823.35 o 2 0 2 36.29 93.24 9.97 o 4 0 2 1841.03 1542.74 151.19 o 6 0 2 9507.88 10630.77 858.90 o 8 0 2 3855.90 3963.99 246.09 o 10 0 2 41.47 40.55 10.04 o 12 0 2 2093.03 2266.67 150.15 o 14 0 2 245.15 286.89 18.82 o 16 0 2 463.25 530.86 31.28 o 18 0 2 2186.63 2300.78 218.34 o 20 0 2 1397.22 1664.92 129.06 o 22 0 2 32.14 23.33 10.83 o 24 0 2 0.10 -14.48 14.48 o -29 1 2 52.51 42.20 15.47 o -27 1 2 5.32 6.36 11.63 o -25 1 2 16.16 1.54 9.09 o -23 1 2 309.61 278.88 17.92 o -21 1 2 42.40 26.29 7.71 o -19 1 2 0.15 3.86 9.48 o -17 1 2 88.24 112.84 15.94 o -15 1 2 602.09 654.84 26.79 o -13 1 2 2841.98 2946.79 83.09 o -11 1 2 5200.43 5518.87 221.04 o -9 1 2 1881.85 1736.59 45.93 o -7 1 2 2442.80 2130.01 76.51 o -5 1 2 1359.49 1276.86 50.66 o -3 1 2 1916.68 1656.99 91.17 o -1 1 2 6856.44 6286.00 571.33 o 1 1 2 4102.07 3832.52 189.46 o 3 1 2 5921.52 5412.00 328.81 o 5 1 2 6098.72 5579.91 169.32 o 7 1 2 3056.72 2883.91 88.67 o 9 1 2 1205.88 1191.42 44.58 o 11 1 2 207.02 171.14 7.53 o 13 1 2 0.13 5.71 5.22 o 15 1 2 723.28 735.47 20.42 o 17 1 2 55.69 57.04 7.23 o 19 1 2 100.12 99.89 8.96 o 21 1 2 5.21 8.24 13.60 o 23 1 2 31.95 24.93 11.24 o 25 1 2 133.09 87.45 25.21 o -28 2 2 35.73 12.36 13.32 o -26 2 2 145.82 140.67 20.27 o -24 2 2 10.54 -5.29 7.61 o -22 2 2 336.81 312.08 19.40 o -20 2 2 748.39 746.98 32.39 o -18 2 2 634.45 637.85 37.02 o -16 2 2 622.82 730.34 24.53 o -14 2 2 136.53 151.84 9.47 o -12 2 2 2420.81 2494.20 81.11 o -10 2 2 344.28 401.61 31.34 o -8 2 2 564.64 423.75 36.48 o -6 2 2 2557.70 2368.82 126.48 o -4 2 2 137.35 124.54 13.17 o -2 2 2 4798.17 4076.24 184.17 o 0 2 2 557.11 603.19 55.55 o 2 2 2 5315.09 4760.39 296.19 o 4 2 2 2666.19 2705.47 104.10 o 6 2 2 0.11 5.02 8.10 o 8 2 2 366.73 382.84 14.75 o 10 2 2 2762.01 2805.09 120.68 o 12 2 2 11.57 14.51 3.34 o 14 2 2 748.70 783.52 26.88 o 16 2 2 1469.38 1530.15 64.86 o 18 2 2 531.53 561.47 25.00 o 20 2 2 173.48 151.27 11.83 o 22 2 2 145.72 187.61 15.84 o 24 2 2 137.26 151.53 40.01 o -27 3 2 381.84 414.44 34.66 o -25 3 2 98.52 81.01 17.26 o -23 3 2 221.12 228.80 34.49 o -21 3 2 48.89 36.93 14.72 o -19 3 2 18.74 3.49 7.51 o -17 3 2 62.29 79.71 8.86 o -15 3 2 442.73 472.73 18.43 o -13 3 2 156.80 182.52 7.55 o -11 3 2 124.78 116.23 13.33 o -9 3 2 3499.30 3646.91 242.93 o -7 3 2 408.37 442.61 26.60 o -5 3 2 2113.22 1820.96 130.58 o -3 3 2 2667.32 2499.66 205.28 o -1 3 2 428.67 388.47 24.15 o 1 3 2 4021.22 3913.31 159.75 o 3 3 2 2499.24 2821.71 129.16 o 5 3 2 176.05 137.03 14.43 o 7 3 2 795.83 834.17 30.51 o 9 3 2 365.95 328.64 21.02 o 11 3 2 343.40 379.81 24.14 o 13 3 2 1411.29 1455.92 98.40 o 15 3 2 705.44 698.47 37.08 o 17 3 2 2.15 13.03 8.56 o 19 3 2 338.04 362.64 31.88 o 21 3 2 111.41 91.67 26.29 o 23 3 2 84.83 53.40 28.13 o -26 4 2 12.19 26.72 30.66 o -24 4 2 18.18 26.29 11.11 o -22 4 2 360.27 347.38 23.16 o -20 4 2 221.97 218.84 16.32 o -18 4 2 1.48 1.63 4.78 o -16 4 2 700.91 727.37 29.80 o -14 4 2 11.90 16.48 4.96 o -12 4 2 1500.17 1512.95 80.90 o -10 4 2 58.35 70.01 8.15 o -8 4 2 357.26 327.09 20.91 o -6 4 2 1665.06 1520.71 195.97 o -4 4 2 1099.41 945.73 99.18 o -2 4 2 1068.03 981.36 98.92 o 0 4 2 131.31 123.13 16.26 o 2 4 2 1410.40 1256.19 64.31 o 4 4 2 1296.98 1395.28 71.34 o 6 4 2 1.34 4.93 4.89 o 8 4 2 247.37 253.72 11.81 o 10 4 2 27.70 28.20 5.11 o 12 4 2 673.24 700.76 43.77 o 14 4 2 786.51 754.62 58.14 o 16 4 2 134.67 174.96 80.60 o 18 4 2 12.59 19.88 10.21 o 20 4 2 0.02 -3.72 13.76 o 22 4 2 73.08 26.03 26.03 o -23 5 2 150.69 97.28 31.34 o -21 5 2 139.03 145.91 15.68 o -19 5 2 46.08 56.63 7.79 o -17 5 2 0.16 9.18 4.98 o -15 5 2 27.82 15.17 7.41 o -13 5 2 40.12 33.80 9.15 o -11 5 2 128.51 134.24 15.30 o -9 5 2 66.78 77.29 25.43 o -7 5 2 2337.49 2261.20 277.09 o -5 5 2 304.45 304.50 33.57 o 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