#------------------------------------------------------------------------------ #$Date: 2010-12-22 21:36:50 +0200 (Wed, 22 Dec 2010) $ #$Revision: 5269 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2228041.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228041_Fobs loop_ _publ_author_name 'Derikvand, Zohreh' 'Attar Gharamaleki, Jafar' 'Stoeckli-Evans, Helen' _publ_section_title ; Bis(9-aminoacridinium) bis(pyridine-2,6-dicarboxylato)cuprate(II) trihydrate ; _journal_coeditor_code VM2038 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1316 _journal_page_last m1317 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 102.056 _cell_angle_beta 103.785 _cell_angle_gamma 105.573 _cell_length_a 10.8760 _cell_length_b 13.2830 _cell_length_c 13.9820 _exptl_crystal_F_000 866.00 _reflns_d_resolution_high 0.8169 _[local]_cod_data_source_file vm2038Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 093-2 IPDS1 -50DEGC' _shelx_refln_list_code 4 _shelx_f_calc_maximum 241.44 _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' 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 1 0 0 4708.70 5035.20 205.32 o 2 0 0 1583.73 1565.28 58.97 o 3 0 0 31.86 18.68 33.06 o 4 0 0 4463.47 4486.80 58.79 o 5 0 0 64.24 54.44 34.39 o 6 0 0 41.55 36.38 30.93 o 7 0 0 5.08 18.83 31.18 o 8 0 0 59.77 79.81 39.58 o 9 0 0 78.74 69.44 35.05 o 10 0 0 381.87 378.83 33.85 o 11 0 0 203.53 235.90 51.36 o 12 0 0 29.51 42.57 43.66 o -12 1 0 138.20 136.99 44.44 o -11 1 0 13.85 0.70 38.63 o -10 1 0 335.70 346.16 37.68 o -9 1 0 664.29 733.28 38.05 o -8 1 0 1583.91 1636.97 44.49 o -7 1 0 48.17 60.01 31.74 o -6 1 0 1875.57 1841.85 41.34 o -5 1 0 2160.21 2191.59 46.38 o -4 1 0 279.31 265.08 38.86 o -3 1 0 290.80 265.37 36.65 o -2 1 0 9182.16 9001.30 119.76 o -1 1 0 125.97 118.88 48.95 o 0 1 0 151.34 158.73 53.39 o 1 1 0 1928.23 2012.85 72.77 o 2 1 0 1355.62 1450.85 50.60 o 3 1 0 10739.63 11131.95 145.33 o 4 1 0 2251.85 2499.79 56.34 o 5 1 0 17.76 51.83 37.41 o 6 1 0 473.13 433.38 39.08 o 7 1 0 149.57 180.47 39.28 o 8 1 0 235.63 211.15 36.05 o 9 1 0 99.74 125.49 44.61 o 10 1 0 711.72 686.94 55.09 o 11 1 0 120.78 99.97 50.55 o -12 2 0 51.12 58.36 47.64 o -11 2 0 1.39 4.05 44.38 o -10 2 0 39.87 53.53 32.37 o -9 2 0 133.14 107.30 30.94 o -8 2 0 216.56 220.39 34.27 o -7 2 0 11.23 35.49 27.44 o -6 2 0 818.04 817.94 35.81 o -5 2 0 243.72 250.63 32.74 o -4 2 0 1488.90 1451.49 48.85 o -3 2 0 663.38 599.53 45.05 o -2 2 0 1607.62 1654.69 71.70 o -1 2 0 1459.33 1451.29 65.59 o 0 2 0 98.64 93.48 65.28 o 1 2 0 821.84 774.51 65.15 o 2 2 0 2422.78 2579.41 78.59 o 3 2 0 1526.93 1461.11 40.87 o 4 2 0 98.60 121.85 41.08 o 5 2 0 1712.58 1761.04 59.13 o 6 2 0 28.69 18.49 42.60 o 7 2 0 1814.35 1818.87 43.29 o 8 2 0 55.91 76.55 39.78 o 9 2 0 140.42 127.82 41.92 o 10 2 0 37.49 56.38 37.42 o 11 2 0 21.42 46.65 47.70 o -12 3 0 148.28 98.16 41.20 o -11 3 0 5.21 29.86 37.86 o -10 3 0 253.51 235.76 33.11 o -9 3 0 745.20 736.70 34.53 o -8 3 0 529.93 594.96 35.28 o -7 3 0 5.39 16.65 31.04 o -6 3 0 893.02 845.15 32.63 o -5 3 0 811.49 732.72 43.31 o -4 3 0 0.31 6.69 31.97 o -3 3 0 572.85 500.85 42.60 o -2 3 0 3423.69 3192.33 73.47 o -1 3 0 13.50 15.54 46.41 o 0 3 0 330.47 357.27 60.72 o 1 3 0 8.11 24.92 49.99 o 2 3 0 912.76 810.99 50.46 o 3 3 0 941.52 1064.64 46.52 o 4 3 0 770.43 760.93 39.58 o 5 3 0 373.69 369.11 32.74 o 6 3 0 853.36 830.00 41.47 o 7 3 0 15.41 53.23 37.55 o 8 3 0 5.56 -10.55 39.62 o 9 3 0 473.14 474.39 53.23 o 10 3 0 0.15 16.86 39.18 o 11 3 0 29.63 45.14 60.34 o -12 4 0 43.10 58.79 41.13 o -11 4 0 192.53 208.89 38.33 o -10 4 0 155.38 178.46 32.46 o -9 4 0 401.75 426.99 32.53 o -8 4 0 289.89 242.16 34.28 o -7 4 0 808.78 814.97 35.42 o -6 4 0 12.88 62.61 43.51 o -5 4 0 2169.72 2130.93 65.99 o -4 4 0 15.55 7.00 32.54 o -3 4 0 1506.52 1425.99 52.59 o -2 4 0 488.24 504.88 50.17 o -1 4 0 843.95 818.64 56.85 o 0 4 0 1536.12 1488.28 44.33 o 1 4 0 2109.55 2007.86 77.26 o 2 4 0 1438.29 1353.10 42.10 o 3 4 0 4736.84 4526.71 186.88 o 4 4 0 1006.95 996.24 38.80 o 5 4 0 0.03 31.77 36.33 o 6 4 0 832.27 822.53 41.47 o 7 4 0 1690.04 1647.87 96.45 o 8 4 0 238.70 253.65 49.24 o 9 4 0 154.56 148.36 44.32 o 10 4 0 155.19 154.59 58.74 o -12 5 0 165.34 169.77 41.04 o -11 5 0 68.11 51.03 37.89 o -10 5 0 733.32 764.72 35.12 o -9 5 0 983.40 947.28 38.44 o -8 5 0 0.39 -0.19 28.60 o -7 5 0 15.24 6.79 28.65 o -6 5 0 3149.48 2973.23 72.30 o -5 5 0 3045.57 2938.89 56.55 o -4 5 0 161.37 166.19 38.39 o -3 5 0 849.66 707.19 42.38 o -2 5 0 4032.01 3531.86 52.66 o -1 5 0 181.41 179.23 34.33 o 0 5 0 370.70 313.87 44.53 o 1 5 0 7947.67 7776.15 69.06 o 2 5 0 3.04 54.91 37.39 o 3 5 0 122.03 110.41 31.40 o 4 5 0 1129.90 1096.39 36.68 o 5 5 0 2138.29 2076.15 75.79 o 6 5 0 418.83 405.66 40.84 o 7 5 0 146.33 129.99 35.50 o 8 5 0 689.05 686.93 49.08 o 9 5 0 3.70 -15.47 46.38 o 10 5 0 20.62 47.10 59.93 o -12 6 0 210.90 200.50 41.41 o -11 6 0 448.49 490.98 40.38 o -10 6 0 632.67 688.17 43.69 o -9 6 0 281.20 272.18 32.09 o -8 6 0 1487.81 1474.48 36.04 o -7 6 0 41.99 36.78 37.93 o -6 6 0 134.16 141.28 44.99 o -5 6 0 2493.79 2725.71 55.03 o -4 6 0 1112.92 1111.55 49.99 o -3 6 0 1316.26 1491.82 41.45 o -2 6 0 145.64 120.64 36.00 o -1 6 0 6049.02 5990.81 65.49 o 0 6 0 12635.09 12610.86 81.75 o 1 6 0 682.14 678.60 50.92 o 2 6 0 1302.54 1258.06 37.49 o 3 6 0 234.85 194.18 35.99 o 4 6 0 1777.06 1767.84 82.49 o 5 6 0 315.62 302.31 32.24 o 6 6 0 7.01 14.68 49.27 o 7 6 0 2.26 -3.92 40.65 o 8 6 0 24.77 42.43 44.37 o 9 6 0 9.19 32.16 42.49 o -12 7 0 16.60 14.54 40.99 o -11 7 0 0.25 3.11 34.46 o -10 7 0 285.89 360.65 36.95 o -9 7 0 67.64 72.65 31.44 o -8 7 0 92.58 112.23 32.93 o -7 7 0 391.80 367.11 38.19 o -6 7 0 276.58 253.25 37.73 o -5 7 0 575.58 540.75 45.10 o -4 7 0 100.43 126.70 31.46 o -3 7 0 1741.03 1610.88 45.27 o -2 7 0 1478.80 1387.16 56.48 o -1 7 0 38.05 17.22 39.21 o 0 7 0 518.60 462.12 46.34 o 1 7 0 2966.14 2747.95 47.25 o 2 7 0 394.65 297.73 31.81 o 3 7 0 159.81 179.95 32.30 o 4 7 0 131.72 160.94 33.94 o 5 7 0 84.68 97.00 31.70 o 6 7 0 41.48 30.68 49.97 o 7 7 0 0.60 -6.85 53.55 o 8 7 0 286.52 280.33 59.06 o -12 8 0 237.33 254.67 38.55 o -11 8 0 61.55 84.14 34.99 o -10 8 0 324.86 284.22 33.78 o -9 8 0 408.47 429.37 32.55 o -8 8 0 70.19 93.55 39.30 o -7 8 0 354.48 344.88 35.32 o -6 8 0 142.39 161.02 32.45 o -5 8 0 237.46 233.11 30.97 o -4 8 0 1513.91 1405.01 73.08 o -3 8 0 37.35 210.99 60.97 o -2 8 0 1137.70 1037.36 41.14 o -1 8 0 471.30 398.18 32.43 o 0 8 0 38.14 36.40 44.08 o 1 8 0 23.52 55.42 42.16 o 2 8 0 154.56 154.02 44.93 o 3 8 0 3.16 7.00 38.68 o 4 8 0 31.14 46.23 30.15 o 5 8 0 17.55 15.11 30.95 o 6 8 0 132.59 126.73 51.08 o 7 8 0 229.00 288.96 47.47 o 8 8 0 15.44 24.86 49.68 o -12 9 0 0.18 30.74 42.18 o -11 9 0 1.59 53.75 39.22 o -10 9 0 197.63 184.86 34.11 o -9 9 0 2.88 9.57 28.11 o -8 9 0 234.72 289.26 49.84 o -7 9 0 537.37 484.73 40.63 o -6 9 0 176.75 149.37 50.27 o -5 9 0 235.17 187.49 36.55 o -4 9 0 19.78 46.02 39.44 o -3 9 0 811.06 740.82 77.98 o -2 9 0 1900.67 1790.17 43.96 o -1 9 0 47.34 64.86 36.95 o 0 9 0 603.65 619.65 40.41 o 1 9 0 499.76 507.88 34.79 o 2 9 0 460.40 443.59 40.61 o 3 9 0 308.71 333.06 67.90 o 4 9 0 783.18 807.55 46.90 o 5 9 0 837.37 772.57 46.63 o 6 9 0 280.01 238.67 46.81 o 7 9 0 4.15 12.43 46.50 o -12 10 0 62.59 79.62 42.87 o -11 10 0 142.44 173.64 36.25 o -10 10 0 80.77 76.83 38.14 o -9 10 0 553.89 534.11 50.05 o -8 10 0 1232.71 1332.86 95.54 o -7 10 0 1203.25 1160.19 38.83 o -6 10 0 2.66 41.34 39.27 o -5 10 0 2710.22 1894.68 986.45 o -4 10 0 3808.80 3725.19 64.78 o -3 10 0 83.71 83.94 31.95 o -2 10 0 193.01 263.92 45.97 o -1 10 0 431.73 383.36 38.30 o 0 10 0 5.32 31.99 31.95 o 1 10 0 140.16 148.00 37.91 o 2 10 0 258.61 266.97 35.23 o 3 10 0 622.51 631.00 42.94 o 4 10 0 58.28 38.72 30.75 o 5 10 0 421.51 432.39 55.49 o 6 10 0 262.46 258.86 83.62 o -11 11 0 105.24 151.27 41.77 o -10 11 0 200.37 216.31 45.74 o -9 11 0 753.31 726.13 44.13 o -8 11 0 74.47 75.21 40.97 o -7 11 0 1023.10 1040.89 61.16 o -6 11 0 5.71 41.28 39.38 o -5 11 0 26.13 -29.39 47.30 o -4 11 0 619.84 588.03 66.99 o -3 11 0 1364.69 1334.29 92.20 o -2 11 0 69.03 83.35 33.93 o -1 11 0 98.54 97.60 47.50 o 0 11 0 4.42 9.32 34.18 o 1 11 0 3.57 46.34 34.06 o 2 11 0 161.22 143.34 51.77 o 3 11 0 84.79 95.84 33.63 o 4 11 0 538.10 528.04 34.02 o 5 11 0 427.35 442.76 47.15 o -11 12 0 55.92 37.41 42.49 o -10 12 0 0.06 5.15 32.46 o -9 12 0 618.69 601.32 35.73 o -8 12 0 300.54 376.10 45.67 o -7 12 0 1.06 3.82 41.61 o -6 12 0 19.47 -12.48 51.24 o -5 12 0 433.49 332.52 51.14 o -4 12 0 553.78 519.67 41.87 o -3 12 0 183.18 174.28 39.26 o -2 12 0 94.22 114.03 34.47 o -1 12 0 10.97 16.35 39.60 o 0 12 0 177.07 158.25 51.07 o 1 12 0 90.12 115.92 42.83 o 2 12 0 451.53 412.47 40.31 o 3 12 0 724.51 714.87 32.54 o 4 12 0 89.01 96.40 38.99 o -10 13 0 1.56 -0.25 41.38 o -9 13 0 99.05 110.64 32.92 o -8 13 0 481.27 289.42 257.71 o -7 13 0 99.13 142.91 52.61 o -6 13 0 170.94 136.25 52.47 o -5 13 0 9.73 -4.05 51.14 o -4 13 0 277.15 328.10 40.67 o -3 13 0 244.00 262.06 35.65 o -2 13 0 354.67 367.11 50.85 o -1 13 0 74.01 67.16 51.76 o 0 13 0 452.12 432.34 54.32 o 1 13 0 208.29 264.56 76.76 o 2 13 0 0.31 7.98 33.65 o 3 13 0 21.90 39.36 38.47 o -9 14 0 56.28 36.80 44.15 o -8 14 0 20.55 55.35 50.11 o -7 14 0 157.01 182.68 46.90 o -6 14 0 193.83 214.15 54.27 o -5 14 0 870.64 1002.31 56.72 o -4 14 0 261.31 238.44 37.91 o -3 14 0 109.57 46.42 70.49 o -2 14 0 357.09 382.11 44.07 o -1 14 0 165.87 164.74 44.83 o 0 14 0 9.61 27.33 40.72 o 1 14 0 17.52 69.71 37.65 o -8 15 0 67.63 65.03 60.41 o -7 15 0 96.27 102.32 42.40 o -6 15 0 225.68 292.70 57.43 o -5 15 0 1.17 49.96 47.14 o -4 15 0 293.55 304.70 57.13 o -3 15 0 276.63 303.44 40.40 o -2 15 0 29.44 37.83 46.03 o -1 15 0 13.43 77.26 47.89 o 0 -15 1 87.26 137.84 43.33 o 1 -15 1 1.80 39.76 47.67 o 2 -15 1 38.39 96.37 46.57 o 3 -15 1 206.38 218.10 112.39 o 4 -15 1 620.20 686.99 47.32 o 5 -15 1 308.77 330.43 41.08 o 6 -15 1 55.21 4.72 47.72 o 7 -15 1 319.56 247.67 61.24 o 8 -15 1 155.54 180.79 60.97 o -2 -14 1 80.63 111.90 42.58 o -1 -14 1 30.33 37.48 58.18 o 0 -14 1 150.16 156.11 45.95 o 1 -14 1 502.31 538.38 55.89 o 2 -14 1 676.79 675.66 56.40 o 3 -14 1 2.23 9.85 36.91 o 4 -14 1 63.73 69.49 37.07 o 5 -14 1 791.24 794.68 107.68 o 6 -14 1 532.70 516.86 83.53 o 7 -14 1 12.25 31.08 55.92 o 8 -14 1 89.32 93.29 64.09 o 9 -14 1 4.20 5.52 42.12 o -3 -13 1 260.48 263.58 43.13 o -2 -13 1 3.34 2.21 40.05 o -1 -13 1 63.34 92.69 44.66 o 0 -13 1 163.42 150.47 40.53 o 1 -13 1 130.62 198.91 38.48 o 2 -13 1 98.24 129.50 35.06 o 3 -13 1 582.82 617.78 42.30 o 4 -13 1 143.92 206.92 35.37 o 5 -13 1 88.60 56.35 35.81 o 6 -13 1 123.72 161.88 54.11 o 7 -13 1 331.47 306.45 76.76 o 8 -13 1 82.15 73.63 46.57 o 9 -13 1 63.97 87.40 46.20 o 10 -13 1 8.51 24.20 42.41 o -5 -12 1 75.83 69.40 86.99 o -4 -12 1 92.25 55.49 48.11 o -3 -12 1 364.76 388.48 40.14 o -2 -12 1 527.97 449.80 44.72 o -1 -12 1 99.12 143.99 36.23 o 0 -12 1 81.85 33.53 40.78 o 1 -12 1 816.79 895.38 37.59 o 2 -12 1 1993.86 2035.07 46.12 o 3 -12 1 2845.17 2775.57 42.56 o 4 -12 1 89.27 100.94 34.33 o 5 -12 1 25.82 35.95 68.15 o 6 -12 1 137.79 139.71 41.71 o 7 -12 1 387.68 390.70 38.47 o 8 -12 1 484.91 495.30 46.03 o 9 -12 1 242.21 307.96 45.92 o 10 -12 1 2.51 13.56 36.20 o 11 -12 1 3.85 59.41 59.54 o -6 -11 1 64.34 56.61 43.41 o -5 -11 1 66.45 109.47 34.37 o -4 -11 1 530.78 534.39 40.49 o -3 -11 1 406.63 398.32 37.39 o -2 -11 1 107.19 164.81 35.06 o -1 -11 1 2.78 -40.64 40.64 o 0 -11 1 20.48 40.83 34.31 o 1 -11 1 64.15 111.98 37.92 o 2 -11 1 9.84 40.34 33.74 o 3 -11 1 435.45 382.66 35.57 o 4 -11 1 1365.21 1291.99 71.77 o 5 -11 1 2649.19 2811.47 60.53 o 6 -11 1 914.30 843.29 51.47 o 7 -11 1 526.43 651.08 74.98 o 8 -11 1 163.13 135.93 36.90 o 9 -11 1 130.91 183.02 44.29 o 10 -11 1 221.18 219.16 39.99 o 11 -11 1 242.82 263.19 37.08 o -6 -10 1 26.86 49.35 41.89 o -5 -10 1 90.07 68.03 38.49 o -4 -10 1 125.04 125.91 42.28 o -3 -10 1 1131.22 1163.23 45.18 o -2 -10 1 288.41 290.32 41.95 o -1 -10 1 351.94 376.79 53.14 o 0 -10 1 31.73 41.61 37.26 o 1 -10 1 122.12 169.06 37.08 o 2 -10 1 1181.93 1103.52 57.57 o 3 -10 1 415.60 356.34 66.15 o 4 -10 1 318.96 307.54 38.77 o 5 -10 1 183.95 167.72 32.23 o 6 -10 1 213.19 175.25 39.41 o 7 -10 1 93.58 84.21 55.67 o 8 -10 1 89.02 88.23 34.37 o 9 -10 1 746.91 719.10 39.47 o 10 -10 1 56.69 74.16 34.17 o 11 -10 1 9.34 8.50 42.30 o -7 -9 1 108.82 166.19 81.19 o -6 -9 1 502.58 501.51 48.07 o -5 -9 1 19.82 52.83 42.03 o -4 -9 1 1385.42 1404.19 69.78 o -3 -9 1 506.16 522.08 38.46 o -2 -9 1 139.55 146.40 34.62 o -1 -9 1 738.41 736.22 47.47 o 0 -9 1 953.58 867.04 34.94 o 1 -9 1 560.45 611.62 39.18 o 2 -9 1 55.66 87.74 44.25 o 3 -9 1 1204.36 1175.00 36.57 o 4 -9 1 464.18 399.34 32.54 o 5 -9 1 108.52 110.91 31.04 o 6 -9 1 2650.64 2636.15 72.73 o 7 -9 1 1478.06 1531.84 45.30 o 8 -9 1 620.19 643.72 41.51 o 9 -9 1 0.53 33.57 39.75 o 10 -9 1 190.95 184.01 33.39 o 11 -9 1 22.87 30.23 35.63 o 12 -9 1 6.19 5.46 42.60 o -8 -8 1 3.33 41.96 48.28 o -7 -8 1 84.41 69.97 39.93 o -6 -8 1 242.30 285.33 45.15 o -5 -8 1 51.90 59.17 41.47 o -4 -8 1 459.36 498.10 50.26 o -3 -8 1 592.59 627.12 35.46 o -2 -8 1 2148.61 2251.68 66.71 o -1 -8 1 51.83 21.07 35.11 o 0 -8 1 85.13 97.27 43.33 o 1 -8 1 72.80 138.73 31.15 o 2 -8 1 4208.34 3478.18 511.79 o 3 -8 1 0.09 -8.31 35.85 o 4 -8 1 393.39 332.82 44.06 o 5 -8 1 872.51 823.63 40.19 o 6 -8 1 497.62 488.47 34.37 o 7 -8 1 427.74 392.60 39.20 o 8 -8 1 26.59 29.56 39.66 o 9 -8 1 157.57 183.54 48.78 o 10 -8 1 398.39 385.35 34.09 o 11 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