#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/87/2208754.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_2208754_Fobs loop_ _publ_author_name 'Liu, Yan-Min' 'Liu, Chun-Yan' 'Meng, Ai-Guo' _publ_section_title ; 1,1'-Ethylenebis(4-aminopyridinium) dibromide ; _journal_coeditor_code WN2010 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1350 _journal_page_last o1351 _journal_volume 62 _journal_year 2006 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.023 _cell_angle_gamma 90.000 _cell_length_a 13.1214 _cell_length_b 6.4876 _cell_length_c 8.4059 _exptl_crystal_F_000 372.00 _reflns_d_resolution_high 0.8049 _[local]_cod_data_source_file wn2010Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 60105C in C2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 169.83 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' '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 0 204.45 256.33 18.52 o 6 0 0 1912.39 2451.78 120.99 o 8 0 0 698.71 958.55 78.38 o 10 0 0 1589.91 2774.99 263.80 o 12 0 0 65.99 286.85 74.63 o 14 0 0 323.07 743.42 105.36 o 1 1 0 372.32 354.26 12.06 o 3 1 0 3818.40 4106.13 90.65 o 5 1 0 510.27 480.11 19.13 o 7 1 0 5156.42 5038.54 121.51 o 9 1 0 495.39 515.28 46.15 o 11 1 0 651.15 1152.38 113.30 o 13 1 0 355.00 747.11 71.32 o 15 1 0 0.10 -40.71 51.06 o 0 2 0 18029.26 19602.83 652.71 o 2 2 0 1128.97 1186.06 26.75 o 4 2 0 4479.31 4509.60 87.96 o 6 2 0 4369.24 3995.26 80.59 o 8 2 0 4.89 6.15 17.57 o 10 2 0 2491.43 2141.84 105.64 o 12 2 0 168.18 158.87 41.41 o 14 2 0 424.80 784.63 69.49 o 1 3 0 2519.26 2689.48 53.22 o 3 3 0 6307.70 6462.69 123.98 o 5 3 0 350.07 438.00 19.99 o 7 3 0 3651.65 3394.18 71.58 o 9 3 0 17.57 11.89 19.48 o 11 3 0 357.24 295.13 37.82 o 13 3 0 113.69 10.60 116.51 o 0 4 0 9928.41 10982.91 236.94 o 2 4 0 360.16 333.96 13.31 o 4 4 0 3651.03 3720.44 74.55 o 6 4 0 1782.02 1611.91 38.13 o 8 4 0 72.99 79.62 12.76 o 10 4 0 1231.42 1068.19 52.10 o 12 4 0 56.48 56.38 37.69 o 1 5 0 56.47 59.88 6.83 o 3 5 0 1294.44 1323.06 32.67 o 5 5 0 201.89 208.00 14.17 o 7 5 0 1316.56 1257.58 34.12 o 9 5 0 320.63 261.62 19.45 o 11 5 0 190.80 76.22 40.69 o 0 6 0 5684.64 5795.89 234.45 o 2 6 0 79.78 75.66 17.97 o 4 6 0 2524.57 2712.26 59.53 o 6 6 0 424.15 437.68 21.65 o 8 6 0 140.52 118.25 15.93 o 10 6 0 330.68 315.71 34.03 o 1 7 0 172.13 192.32 24.06 o 3 7 0 702.98 737.12 40.02 o 5 7 0 0.07 -0.20 20.20 o 7 7 0 545.46 577.66 39.19 o 0 8 0 499.97 480.31 49.99 o -16 0 1 176.27 333.12 92.88 o -14 0 1 45.92 149.44 76.85 o -12 0 1 1740.39 2969.15 170.81 o -10 0 1 1066.02 2120.79 130.60 o -8 0 1 8370.71 11531.19 464.11 o -6 0 1 2344.31 2519.96 119.67 o -4 0 1 12043.69 10022.91 406.34 o -2 0 1 2318.29 2628.50 104.46 o 0 0 1 1083.03 1280.60 50.77 o 2 0 1 2166.46 1972.72 62.12 o 4 0 1 11491.64 9763.08 503.01 o 6 0 1 4.09 -11.09 11.09 o 8 0 1 2992.75 4473.43 628.49 o 10 0 1 550.63 902.29 55.11 o 12 0 1 195.80 535.25 89.33 o 14 0 1 148.51 602.56 103.47 o -15 1 1 165.04 487.66 66.27 o -13 1 1 409.67 778.98 71.15 o -11 1 1 0.65 -29.37 32.76 o -9 1 1 1413.18 1203.63 79.85 o -7 1 1 5951.71 5392.60 160.68 o -5 1 1 1975.52 1912.34 41.51 o -3 1 1 28842.66 29476.13 636.62 o -1 1 1 519.52 563.91 11.07 o 1 1 1 13552.25 14279.99 310.38 o 3 1 1 1134.74 1050.15 27.93 o 5 1 1 2164.85 1947.47 51.69 o 7 1 1 2768.04 2930.13 151.94 o 9 1 1 158.22 209.31 43.10 o 11 1 1 1176.99 2046.60 87.36 o 13 1 1 58.87 174.87 70.91 o 15 1 1 197.40 504.52 72.61 o -14 2 1 4.38 -6.37 41.86 o -12 2 1 393.70 445.70 152.32 o -10 2 1 809.53 604.01 45.31 o -8 2 1 1124.01 989.62 29.33 o -6 2 1 4103.56 3801.57 76.22 o -4 2 1 1.60 15.95 5.78 o -2 2 1 10676.39 11634.50 218.15 o 0 2 1 9929.94 11444.34 248.86 o 2 2 1 9078.59 9816.87 163.42 o 4 2 1 11773.49 12337.44 328.49 o 6 2 1 390.89 407.83 19.03 o 8 2 1 2724.00 2508.03 88.05 o 10 2 1 302.67 248.19 39.82 o 12 2 1 222.43 357.37 75.26 o 14 2 1 151.97 409.68 43.60 o -13 3 1 671.37 501.45 51.68 o -11 3 1 96.41 13.55 42.91 o -9 3 1 2115.51 1863.14 46.07 o -7 3 1 881.79 829.46 24.54 o -5 3 1 2798.15 2786.90 57.34 o -3 3 1 4890.47 5107.80 98.77 o -1 3 1 456.75 491.73 11.45 o 1 3 1 2533.48 2323.88 76.23 o 3 3 1 1212.53 1234.66 24.93 o 5 3 1 540.19 478.43 17.71 o 7 3 1 2512.82 2389.70 101.73 o 9 3 1 26.36 38.37 22.38 o 11 3 1 886.94 773.61 52.24 o 13 3 1 52.95 122.33 36.02 o -14 4 1 6.20 22.93 43.48 o -12 4 1 383.84 306.60 38.53 o -10 4 1 523.18 470.43 30.35 o -8 4 1 1083.24 1011.63 29.71 o -6 4 1 2168.05 2181.85 48.24 o -4 4 1 131.04 153.26 10.50 o -2 4 1 3499.74 3570.64 71.17 o 0 4 1 2205.98 2395.11 39.76 o 2 4 1 2104.34 2255.32 91.28 o 4 4 1 4308.52 4499.68 89.50 o 6 4 1 51.05 86.35 11.01 o 8 4 1 1365.48 1254.28 51.23 o 10 4 1 202.98 152.95 27.94 o 12 4 1 116.25 78.53 32.59 o -11 5 1 3.84 -13.92 13.92 o -9 5 1 336.87 321.43 20.22 o -7 5 1 1533.11 1529.43 38.77 o -5 5 1 541.45 553.23 20.91 o -3 5 1 5698.08 6145.28 119.71 o -1 5 1 105.99 112.50 10.68 o 1 5 1 4532.32 4732.66 75.87 o 3 5 1 292.62 287.34 18.28 o 5 5 1 1235.12 1133.33 30.47 o 7 5 1 829.00 763.65 38.41 o 9 5 1 77.96 52.45 21.02 o 11 5 1 393.28 375.40 74.44 o -10 6 1 227.91 200.05 19.62 o -8 6 1 973.20 902.54 30.69 o -6 6 1 669.11 714.05 26.75 o -4 6 1 338.55 367.74 20.40 o -2 6 1 794.86 814.24 54.21 o 0 6 1 388.10 369.98 18.16 o 2 6 1 314.83 354.17 17.88 o 4 6 1 1382.19 1416.81 53.35 o 6 6 1 2.34 9.46 18.80 o 8 6 1 560.51 555.64 45.64 o 10 6 1 103.73 71.64 60.57 o -7 7 1 262.04 282.25 30.48 o -5 7 1 345.23 351.65 32.82 o -3 7 1 1069.90 1077.13 47.68 o -1 7 1 66.71 61.78 19.80 o 1 7 1 827.67 857.10 41.24 o 3 7 1 110.52 122.19 23.61 o 5 7 1 209.57 216.87 26.87 o 7 7 1 332.35 367.78 33.24 o 0 8 1 463.68 453.33 51.10 o -16 0 2 15.94 31.96 78.14 o -14 0 2 25.07 125.31 73.40 o -12 0 2 39.68 188.66 65.03 o -10 0 2 584.62 888.99 82.97 o -8 0 2 1103.13 1300.64 83.93 o -6 0 2 4430.92 4155.16 95.50 o -4 0 2 3474.62 3392.79 65.70 o -2 0 2 10156.42 10762.44 200.18 o 0 0 2 716.70 666.73 20.82 o 2 0 2 12088.07 10872.92 291.26 o 4 0 2 1248.32 1237.99 44.50 o 6 0 2 2496.49 2278.53 77.41 o 8 0 2 2517.85 2292.26 113.04 o 10 0 2 2.77 -27.06 27.06 o 12 0 2 1020.42 2269.39 153.70 o 14 0 2 97.08 189.26 86.48 o -15 1 2 732.62 1517.99 144.10 o -13 1 2 83.62 96.46 45.30 o -11 1 2 3446.35 3028.66 151.06 o -9 1 2 1454.89 1131.61 72.83 o -7 1 2 2410.16 2351.05 72.77 o -5 1 2 8899.47 8585.29 189.38 o -3 1 2 1361.44 1351.08 23.23 o -1 1 2 12659.96 13798.75 259.52 o 1 1 2 7956.04 7715.15 166.28 o 3 1 2 1546.58 1471.99 42.44 o 5 1 2 5035.36 4452.24 105.58 o 7 1 2 10.42 -3.76 16.92 o 9 1 2 1516.71 1758.37 242.92 o 11 1 2 86.48 185.98 52.11 o 13 1 2 104.80 221.71 95.76 o -14 2 2 89.96 86.64 43.25 o -12 2 2 595.88 406.64 58.43 o -10 2 2 10.18 -14.42 23.93 o -8 2 2 3557.83 3161.37 67.74 o -6 2 2 322.81 350.96 17.40 o -4 2 2 5759.46 5894.57 101.81 o -2 2 2 1192.06 1172.39 21.06 o 0 2 2 686.31 737.68 18.18 o 2 2 2 4612.95 4507.78 88.90 o 4 2 2 874.81 871.56 36.17 o 6 2 2 1930.63 1722.36 42.98 o 8 2 2 1513.77 1349.14 83.09 o 10 2 2 10.23 -10.49 22.20 o 12 2 2 490.82 944.48 84.26 o 14 2 2 52.14 128.16 40.56 o -15 3 2 232.19 292.43 51.38 o -13 3 2 12.69 -3.06 37.75 o -11 3 2 994.29 791.35 29.58 o -9 3 2 885.37 806.15 27.04 o -7 3 2 179.28 150.36 11.85 o -5 3 2 6136.61 6280.34 121.77 o -3 3 2 2520.69 2979.66 53.43 o -1 3 2 9691.77 10947.32 168.53 o 1 3 2 6687.13 7926.02 124.67 o 3 3 2 2099.66 2284.47 50.18 o 5 3 2 3893.10 3472.70 186.24 o 7 3 2 2.85 21.24 14.73 o 9 3 2 1091.36 885.18 48.21 o 11 3 2 156.70 282.39 90.98 o 13 3 2 102.91 214.48 42.46 o -14 4 2 42.31 61.82 43.60 o -12 4 2 201.61 165.02 18.94 o -10 4 2 36.26 26.12 13.67 o -8 4 2 1457.94 1426.71 37.17 o -6 4 2 642.66 684.51 22.24 o -4 4 2 2132.96 2225.53 47.89 o -2 4 2 1909.45 1854.08 36.42 o 0 4 2 203.04 208.75 15.16 o 2 4 2 2838.40 2749.86 50.65 o 4 4 2 523.29 473.50 48.48 o 6 4 2 989.41 979.82 91.23 o 8 4 2 960.24 835.55 41.36 o 10 4 2 5.62 8.26 44.51 o 12 4 2 357.15 418.43 59.06 o -11 5 2 1373.16 1115.72 55.03 o -9 5 2 468.08 463.29 23.01 o -7 5 2 1014.14 1005.16 30.20 o -5 5 2 1970.42 2006.58 46.44 o -3 5 2 36.97 35.20 9.80 o -1 5 2 2325.02 2374.60 47.03 o 1 5 2 1434.69 1459.65 45.63 o 3 5 2 443.69 447.71 39.09 o 5 5 2 1551.15 1472.07 49.18 o 7 5 2 1.55 -1.74 15.27 o 9 5 2 500.43 421.23 33.01 o 11 5 2 24.01 53.72 120.66 o -10 6 2 80.07 59.76 16.57 o -8 6 2 332.96 380.12 23.17 o -6 6 2 621.77 658.62 26.14 o -4 6 2 619.49 639.90 24.88 o -2 6 2 1433.22 1452.52 48.85 o 0 6 2 77.09 74.49 14.90 o 2 6 2 1484.64 1508.28 69.98 o 4 6 2 174.25 -78.44 78.44 o 6 6 2 373.01 424.72 204.61 o -7 7 2 112.01 109.22 27.08 o -5 7 2 765.09 865.08 37.01 o -3 7 2 122.11 149.91 19.60 o -1 7 2 960.32 983.60 35.91 o 1 7 2 696.82 690.99 29.95 o 3 7 2 217.70 225.90 59.16 o 5 7 2 633.18 624.08 56.09 o -16 0 3 8.07 127.68 82.34 o -14 0 3 1351.10 2346.58 157.27 o -12 0 3 238.16 395.60 74.51 o -10 0 3 1946.85 2483.50 139.21 o -8 0 3 2605.96 2329.24 60.99 o -6 0 3 556.80 532.18 16.90 o -4 0 3 6596.82 6996.20 132.66 o -2 0 3 571.42 567.96 13.54 o 0 0 3 7037.30 7541.37 202.51 o 2 0 3 6184.55 5792.61 158.92 o 4 0 3 3652.05 3321.66 99.00 o 6 0 3 4714.84 4576.73 137.27 o 8 0 3 255.67 173.46 28.99 o 10 0 3 701.04 946.81 146.50 o 12 0 3 78.14 125.46 66.92 o -15 1 3 2.59 75.94 51.40 o -13 1 3 144.51 233.54 78.01 o -11 1 3 1095.12 822.97 74.39 o -9 1 3 69.14 34.62 11.80 o -7 1 3 5286.68 5225.45 146.31 o -5 1 3 1544.11 1458.67 52.63 o -3 1 3 4963.52 4958.13 66.63 o -1 1 3 9610.61 10327.07 225.27 o 1 1 3 124.32 132.83 7.61 o 3 1 3 3937.06 3436.80 98.50 o 5 1 3 1379.77 1231.84 38.82 o 7 1 3 278.45 296.10 30.84 o 9 1 3 1363.20 1504.27 74.17 o 11 1 3 4.44 -27.75 36.08 o 13 1 3 225.51 547.85 78.64 o -14 2 3 462.32 573.78 157.05 o -12 2 3 53.70 9.77 31.51 o -10 2 3 359.70 322.70 21.79 o -8 2 3 2143.32 2007.07 47.05 o -6 2 3 14.30 23.40 7.41 o -4 2 3 6543.04 6821.38 106.58 o -2 2 3 833.35 965.41 18.44 o 0 2 3 4675.83 4676.59 109.89 o 2 2 3 3303.69 3253.80 66.61 o 4 2 3 996.55 947.50 49.19 o 6 2 3 2957.38 2575.70 73.26 o 8 2 3 17.30 -3.47 17.34 o 10 2 3 613.92 983.83 96.12 o 12 2 3 357.70 714.97 121.58 o -15 3 3 82.32 62.77 42.66 o -13 3 3 192.18 130.35 110.26 o -11 3 3 1537.65 1246.58 37.73 o -9 3 3 289.06 268.04 18.14 o -7 3 3 4531.54 4391.04 88.64 o -5 3 3 176.56 154.84 9.04 o -3 3 3 3106.94 3373.25 55.70 o -1 3 3 3767.07 3646.41 73.71 o 1 3 3 49.28 48.11 6.78 o 3 3 3 3361.30 3227.84 70.78 o 5 3 3 738.09 658.92 27.67 o 7 3 3 657.33 596.86 31.80 o 9 3 3 576.62 598.77 101.94 o 11 3 3 61.57 61.99 79.31 o -14 4 3 376.77 297.46 96.99 o -12 4 3 55.36 47.87 16.50 o -10 4 3 409.87 379.24 22.50 o -8 4 3 1291.84 1232.57 33.76 o -6 4 3 37.43 44.15 10.35 o -4 4 3 3651.34 3894.17 78.66 o -2 4 3 355.15 448.49 14.16 o 0 4 3 2794.45 3036.79 65.15 o 2 4 3 1748.79 1784.28 50.29 o 4 4 3 688.59 663.48 27.60 o 6 4 3 1544.84 1335.67 45.23 o 8 4 3 0.43 5.21 22.12 o 10 4 3 310.29 643.25 84.44 o -11 5 3 256.42 283.53 34.53 o -9 5 3 2.96 11.11 13.69 o -7 5 3 1232.94 1222.89 34.68 o -5 5 3 504.15 543.65 21.66 o -3 5 3 1030.91 1012.59 33.19 o -1 5 3 2194.83 2219.34 50.48 o 1 5 3 21.24 21.51 18.34 o 3 5 3 1250.18 1333.35 72.00 o 5 5 3 452.14 426.83 50.56 o 7 5 3 108.10 116.34 29.59 o 9 5 3 551.51 439.41 52.24 o -10 6 3 380.59 350.79 27.75 o -8 6 3 468.19 518.79 32.39 o -6 6 3 99.53 99.69 18.51 o -4 6 3 1198.04 1217.92 39.86 o -2 6 3 114.66 114.70 16.53 o 0 6 3 1036.64 1022.40 34.99 o 2 6 3 902.73 881.36 51.58 o 4 6 3 392.15 365.50 46.75 o 6 6 3 812.88 739.98 54.23 o 8 6 3 26.86 6.63 29.54 o -7 7 3 625.81 636.74 34.28 o -5 7 3 102.25 106.51 20.73 o -3 7 3 463.05 457.17 27.07 o -1 7 3 619.74 545.51 38.53 o 1 7 3 20.62 30.21 16.66 o 3 7 3 431.49 525.30 65.70 o 5 7 3 104.23 120.52 42.27 o -16 0 4 219.54 417.65 99.06 o -14 0 4 175.19 317.49 83.03 o -12 0 4 394.57 681.75 95.73 o -10 0 4 2057.43 2385.17 136.66 o -8 0 4 13.49 5.47 9.66 o -6 0 4 5340.85 5162.15 100.73 o -4 0 4 781.69 799.67 20.04 o -2 0 4 3063.08 3110.65 87.49 o 0 0 4 459.24 354.21 15.94 o 2 0 4 26.24 32.33 8.13 o 4 0 4 831.63 739.37 33.01 o 6 0 4 1093.92 1044.67 46.51 o 8 0 4 515.29 454.12 39.95 o 10 0 4 553.51 612.08 49.58 o 12 0 4 18.83 -45.58 48.40 o -15 1 4 6.41 -43.35 48.60 o -13 1 4 382.51 294.77 62.18 o -11 1 4 141.57 133.15 46.55 o -9 1 4 1125.27 1026.24 28.20 o -7 1 4 1975.76 1889.19 72.90 o -5 1 4 254.32 222.88 13.16 o -3 1 4 7784.89 8014.64 107.19 o -1 1 4 2131.12 2310.46 55.63 o 1 1 4 7844.71 7684.44 211.78 o 3 1 4 3994.99 3688.15 75.93 o 5 1 4 742.59 665.91 24.17 o 7 1 4 1300.67 1196.37 37.88 o 9 1 4 168.14 165.48 37.93 o 11 1 4 195.69 209.22 88.78 o -14 2 4 421.61 388.49 148.56 o -12 2 4 475.41 389.95 49.19 o -10 2 4 2204.45 1868.83 47.57 o -8 2 4 0.98 -2.09 8.45 o -6 2 4 3899.47 3849.68 69.24 o -4 2 4 1856.86 1948.46 34.15 o -2 2 4 1774.45 1845.77 35.65 o 0 2 4 3567.35 3445.89 81.51 o 2 2 4 0.25 1.84 6.48 o 4 2 4 3212.26 2884.02 73.48 o 6 2 4 344.55 342.03 26.26 o 8 2 4 1293.20 1025.13 53.42 o 10 2 4 121.52 102.00 65.85 o 12 2 4 102.19 13.18 129.83 o -13 3 4 109.61 53.91 26.65 o -11 3 4 87.44 78.86 16.40 o -9 3 4 479.77 459.15 21.90 o -7 3 4 1451.98 1515.17 37.46 o -5 3 4 232.68 206.33 10.66 o -3 3 4 4188.42 4409.80 78.98 o -1 3 4 393.60 450.80 21.34 o 1 3 4 2928.01 3035.94 75.94 o 3 3 4 1419.80 1362.31 42.37 o 5 3 4 31.00 18.96 16.10 o 7 3 4 694.07 580.46 39.04 o 9 3 4 551.94 510.66 113.03 o 11 3 4 160.40 220.20 66.14 o -12 4 4 277.91 207.31 20.44 o -10 4 4 1059.06 939.92 31.93 o -8 4 4 0.04 -12.91 12.91 o -6 4 4 2019.88 2036.76 53.79 o -4 4 4 877.86 876.17 26.84 o -2 4 4 921.18 948.58 24.79 o 0 4 4 1699.81 1770.35 51.68 o 2 4 4 5.26 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