#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2216848.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_2216848_Fobs loop_ _publ_author_name 'Xiao, Xin' 'Wu, Ming-Qiang' 'Zhang, Yun-Qian' 'Xue, Sai-Feng' 'Tao, Zhu' _publ_section_title ; 2,2'-Dimethylbutane-1,4-diyldipyridinium dibromide dihydrate ; _journal_coeditor_code XU2371 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4897 _journal_volume 63 _journal_year 2007 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.3604 _cell_length_b 9.4157 _cell_length_c 28.6294 _exptl_crystal_F_000 888.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file xu2371Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P 21 21 21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 286.60 _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+1/2, -y+1/2, -z' '-x, 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 2 0 0 23270.66 22835.34 650.54 o 4 0 0 4630.96 4588.93 133.76 o 6 0 0 317.92 330.39 19.71 o 1 1 0 323.49 262.54 6.46 o 2 1 0 2730.83 2838.18 64.36 o 3 1 0 9617.18 9116.77 200.80 o 4 1 0 1816.22 1802.08 47.61 o 5 1 0 1212.48 1337.28 46.72 o 6 1 0 943.98 982.96 28.54 o 7 1 0 720.45 770.62 34.79 o 8 1 0 318.92 414.19 48.94 o 0 2 0 89.16 86.85 8.42 o 1 2 0 1326.88 1518.47 31.67 o 2 2 0 1164.13 1267.13 27.30 o 3 2 0 1113.42 1211.86 29.53 o 4 2 0 207.40 178.11 9.18 o 5 2 0 174.47 174.91 10.82 o 6 2 0 99.79 114.37 14.00 o 7 2 0 14.55 9.22 17.80 o 8 2 0 18.86 14.51 22.37 o 1 3 0 818.41 818.09 18.46 o 2 3 0 10299.34 11004.05 222.45 o 3 3 0 2.51 11.20 5.21 o 4 3 0 39.16 32.36 6.92 o 5 3 0 584.62 593.30 23.67 o 6 3 0 606.96 634.70 26.57 o 7 3 0 33.67 29.27 19.31 o 8 3 0 72.54 119.55 25.53 o 0 4 0 12803.76 7198.89 370.80 o 1 4 0 5613.58 5882.92 119.92 o 2 4 0 133.88 157.58 9.75 o 3 4 0 1614.72 1503.33 33.15 o 4 4 0 5924.59 5898.13 147.05 o 5 4 0 4444.23 4445.30 113.36 o 6 4 0 98.65 105.97 17.82 o 7 4 0 165.35 164.26 22.30 o 8 4 0 277.72 310.00 29.82 o 1 5 0 5501.93 5392.34 110.51 o 2 5 0 1841.07 1929.91 42.22 o 3 5 0 5883.72 5545.63 138.57 o 4 5 0 622.21 656.47 24.07 o 5 5 0 89.12 71.82 16.93 o 6 5 0 50.24 59.42 18.99 o 7 5 0 989.31 1023.47 44.45 o 0 6 0 1098.82 1064.52 43.86 o 1 6 0 121.72 134.02 8.64 o 2 6 0 52.66 74.23 12.10 o 3 6 0 50.16 49.79 11.76 o 4 6 0 749.67 756.63 27.27 o 5 6 0 569.08 560.25 41.48 o 6 6 0 3.78 0.00 19.30 o 7 6 0 41.68 60.18 23.44 o 1 7 0 10.95 11.53 10.23 o 2 7 0 463.75 476.02 21.15 o 3 7 0 1159.01 1119.97 40.24 o 4 7 0 0.83 2.16 17.99 o 5 7 0 24.54 33.80 19.00 o 6 7 0 546.59 584.45 34.34 o 0 8 0 356.59 288.29 34.20 o 1 8 0 3208.74 3114.70 81.71 o 2 8 0 585.41 496.06 23.70 o 3 8 0 2869.69 2875.43 76.95 o 4 8 0 49.15 47.10 18.34 o 5 8 0 658.61 644.29 43.49 o 1 9 0 417.68 399.45 29.52 o 2 9 0 2107.71 1985.59 57.05 o 3 9 0 417.48 415.47 26.78 o 4 9 0 54.36 27.86 22.14 o 5 9 0 26.39 78.23 44.48 o 0 10 0 260.47 291.87 42.43 o 1 10 0 19.41 39.04 24.27 o 2 10 0 47.95 0.00 36.44 o 3 10 0 109.06 116.35 29.43 o 1 11 0 237.69 261.62 47.67 o 1 0 1 2458.61 2729.49 78.48 o 2 0 1 2931.99 2688.61 250.90 o 3 0 1 1638.63 1628.09 34.72 o 4 0 1 441.19 512.43 14.38 o 5 0 1 4121.94 4215.63 88.03 o 6 0 1 816.92 822.85 23.21 o 7 0 1 8.95 1.77 14.55 o -8 1 1 30.58 44.03 37.52 o -7 1 1 852.05 906.15 38.71 o -6 1 1 27.72 16.85 7.03 o -5 1 1 954.44 966.67 26.61 o -4 1 1 804.78 822.91 22.21 o -3 1 1 13470.55 14152.22 285.73 o -2 1 1 23116.08 22765.49 458.89 o -1 1 1 4933.75 5304.75 105.34 o 0 1 1 29.93 56.16 3.75 o 1 1 1 4506.91 4821.68 121.79 o 2 1 1 21810.01 20161.98 659.60 o 3 1 1 13895.60 14401.36 411.54 o 4 1 1 1015.83 1009.90 58.25 o 5 1 1 879.92 863.91 34.40 o 6 1 1 63.31 56.23 11.05 o 7 1 1 857.38 941.85 39.41 o -8 2 1 19.16 25.28 27.77 o -7 2 1 139.39 152.44 19.99 o -6 2 1 1700.58 1694.16 48.70 o -5 2 1 2270.52 2356.19 56.31 o -4 2 1 981.06 973.15 23.47 o -3 2 1 1705.20 1716.80 40.44 o -2 2 1 13579.69 12862.50 256.68 o -1 2 1 8261.67 8258.07 165.55 o 0 2 1 1597.13 1582.74 35.43 o 1 2 1 7941.91 7841.41 159.42 o 2 2 1 13042.15 12256.82 250.42 o 3 2 1 1591.35 1547.59 36.89 o 4 2 1 1031.38 1016.36 24.01 o 5 2 1 2282.50 2331.99 55.98 o 6 2 1 1734.07 1714.32 56.88 o 7 2 1 124.01 107.22 18.71 o 8 2 1 19.24 0.00 22.15 o -8 3 1 52.18 49.00 23.49 o -7 3 1 451.23 527.58 30.03 o -6 3 1 136.11 144.36 18.03 o -5 3 1 750.44 741.49 30.05 o -4 3 1 501.98 589.18 18.55 o -3 3 1 4607.59 4639.33 92.92 o -2 3 1 1572.68 1657.62 35.39 o -1 3 1 19138.68 17472.25 352.95 o 0 3 1 2690.86 2594.99 73.61 o 1 3 1 18694.07 17658.49 355.30 o 2 3 1 1633.20 1672.55 35.64 o 3 3 1 4128.27 4086.99 86.29 o 4 3 1 538.28 630.93 17.55 o 5 3 1 823.50 826.60 28.21 o 6 3 1 137.33 163.64 21.42 o 7 3 1 513.29 519.10 29.53 o 8 3 1 58.24 41.30 23.84 o -8 4 1 53.36 58.06 25.16 o -7 4 1 55.90 53.80 21.19 o -6 4 1 617.61 656.89 32.10 o -5 4 1 1182.34 1176.37 36.04 o -4 4 1 1165.50 1201.41 36.06 o -3 4 1 114.39 121.30 11.71 o -2 4 1 1518.56 1485.34 45.02 o -1 4 1 2489.87 2580.51 47.94 o 0 4 1 10074.45 9977.23 243.13 o 1 4 1 2697.88 2857.79 68.75 o 2 4 1 1527.55 1464.11 33.83 o 3 4 1 165.95 177.42 8.51 o 4 4 1 1219.44 1300.03 37.02 o 5 4 1 1083.77 1040.92 34.51 o 6 4 1 571.69 589.09 29.79 o 7 4 1 56.11 62.32 21.24 o 8 4 1 56.52 41.75 24.55 o -7 5 1 105.27 101.17 23.43 o -6 5 1 361.47 409.17 26.47 o -5 5 1 28.80 15.25 16.11 o -4 5 1 1494.72 1413.77 42.29 o -3 5 1 165.98 146.46 12.00 o -2 5 1 6132.77 6130.65 137.15 o -1 5 1 2211.54 2348.51 46.45 o 0 5 1 2558.63 2500.49 63.78 o 1 5 1 2171.25 2370.77 60.79 o 2 5 1 6364.69 6431.32 131.44 o 3 5 1 212.69 205.41 16.27 o 4 5 1 1768.05 1737.64 46.52 o 5 5 1 42.13 37.08 14.23 o 6 5 1 360.45 389.79 25.32 o 7 5 1 123.21 140.69 23.81 o -7 6 1 127.92 128.18 25.71 o -6 6 1 390.43 409.40 28.75 o -5 6 1 218.81 255.96 22.44 o -4 6 1 852.84 858.84 34.53 o -3 6 1 1359.51 1368.25 38.34 o -2 6 1 2062.84 1894.53 41.46 o -1 6 1 3071.46 2993.86 64.03 o 0 6 1 2665.59 2601.38 67.10 o 1 6 1 3124.50 3071.28 64.27 o 2 6 1 1859.95 1691.50 66.43 o 3 6 1 1189.79 1211.91 37.28 o 4 6 1 821.94 832.33 29.33 o 5 6 1 199.46 228.50 20.92 o 6 6 1 415.78 392.54 28.11 o 7 6 1 121.20 131.03 24.70 o -6 7 1 300.12 339.63 28.18 o -5 7 1 315.76 324.38 25.86 o -4 7 1 1488.69 1452.53 52.39 o -3 7 1 594.95 597.38 20.10 o -2 7 1 1240.12 1225.28 36.78 o -1 7 1 311.84 319.53 15.48 o 0 7 1 1455.48 1561.22 57.54 o 1 7 1 186.85 194.16 13.66 o 2 7 1 1195.93 1156.24 35.46 o 3 7 1 564.02 583.55 34.51 o 4 7 1 1475.25 1454.47 60.76 o 5 7 1 394.69 393.16 26.32 o 6 7 1 283.87 317.60 27.41 o -5 8 1 340.30 335.54 20.99 o -4 8 1 496.87 485.55 29.39 o -3 8 1 368.41 360.16 23.96 o -2 8 1 227.67 229.14 16.61 o -1 8 1 306.01 329.66 18.04 o 0 8 1 2342.02 2225.02 83.09 o 1 8 1 294.13 270.53 16.95 o 2 8 1 197.10 217.83 16.42 o 3 8 1 449.30 439.99 21.20 o 4 8 1 582.04 563.76 53.15 o 5 8 1 344.75 352.17 48.43 o -5 9 1 25.44 11.23 42.88 o -4 9 1 318.64 285.50 27.04 o -3 9 1 243.03 248.18 24.32 o -2 9 1 166.31 194.84 18.15 o -1 9 1 340.55 343.48 30.65 o 0 9 1 1291.57 1167.17 50.99 o 1 9 1 342.78 303.89 25.40 o 2 9 1 200.02 212.42 20.99 o 3 9 1 230.43 254.71 24.48 o 4 9 1 213.71 181.58 24.89 o 5 9 1 22.18 34.27 35.86 o -3 10 1 314.04 301.53 28.62 o -2 10 1 25.37 15.78 30.63 o -1 10 1 440.84 407.12 32.21 o 0 10 1 181.21 158.27 25.39 o 1 10 1 445.68 433.64 31.89 o 2 10 1 18.20 0.00 22.49 o 3 10 1 306.72 320.70 34.04 o -1 11 1 108.70 79.00 41.67 o 0 11 1 770.88 791.77 45.57 o 1 11 1 96.76 121.98 31.84 o 0 0 2 109.44 54.11 4.79 o 1 0 2 152.60 188.69 16.14 o 2 0 2 61.34 115.08 15.63 o 3 0 2 1049.29 999.09 37.64 o 4 0 2 365.33 383.13 12.43 o 5 0 2 310.44 358.45 13.36 o 6 0 2 142.62 185.28 11.76 o 7 0 2 100.11 122.71 24.14 o -8 1 2 171.61 199.85 41.54 o -7 1 2 59.85 90.36 16.25 o -6 1 2 1074.99 1072.93 34.44 o -5 1 2 3116.88 3265.66 75.31 o -4 1 2 1972.82 2142.11 45.88 o -3 1 2 5713.02 6084.55 123.89 o -2 1 2 4229.45 4363.73 88.91 o -1 1 2 2061.85 2212.22 47.21 o 0 1 2 2.24 18.43 1.75 o 1 1 2 1655.06 1807.13 47.89 o 2 1 2 4058.17 4184.94 103.07 o 3 1 2 5871.99 6081.45 134.80 o 4 1 2 1773.69 1811.64 49.97 o 5 1 2 3088.64 3211.41 75.12 o 6 1 2 953.39 978.41 28.65 o 7 1 2 83.22 95.16 18.88 o 8 1 2 187.88 231.57 46.26 o -8 2 2 394.53 382.93 35.87 o -7 2 2 173.99 181.61 21.42 o -6 2 2 189.09 213.73 16.92 o -5 2 2 1245.79 1308.02 38.39 o -4 2 2 11830.89 11266.17 228.69 o -3 2 2 6613.42 6833.87 153.84 o -2 2 2 1922.90 1987.46 41.42 o -1 2 2 5959.22 6175.87 136.04 o 0 2 2 23316.04 20038.36 402.40 o 1 2 2 6449.02 5369.40 505.39 o 2 2 2 1959.97 2037.41 42.77 o 3 2 2 6839.57 6955.03 156.55 o 4 2 2 11833.08 11292.08 229.19 o 5 2 2 1328.86 1415.41 33.09 o 6 2 2 234.32 251.03 19.42 o 7 2 2 203.88 258.33 22.70 o 8 2 2 406.78 454.43 30.64 o -8 3 2 130.51 128.45 31.24 o -7 3 2 976.29 985.50 41.99 o -6 3 2 89.60 69.04 16.26 o -5 3 2 1077.97 1101.47 34.84 o -4 3 2 761.01 780.85 25.46 o -3 3 2 9748.75 9779.06 198.10 o -2 3 2 119.55 95.17 4.77 o -1 3 2 11226.54 10721.37 188.23 o 0 3 2 6285.84 6414.04 129.90 o 1 3 2 11117.79 10643.38 261.47 o 2 3 2 113.78 98.46 5.97 o 3 3 2 10148.45 10005.16 202.91 o 4 3 2 825.00 858.38 21.72 o 5 3 2 1233.54 1257.11 37.08 o 6 3 2 93.36 88.96 15.67 o 7 3 2 813.19 820.09 36.96 o 8 3 2 115.21 116.69 30.16 o -8 4 2 18.97 26.24 25.64 o -7 4 2 165.49 195.35 25.65 o -6 4 2 162.87 142.30 19.20 o -5 4 2 170.47 163.69 16.47 o -4 4 2 628.19 664.79 24.14 o -3 4 2 789.07 825.65 26.16 o -2 4 2 81.55 76.67 5.74 o -1 4 2 4539.01 4851.21 85.05 o 0 4 2 206.83 298.49 31.71 o 1 4 2 4192.26 4531.96 116.54 o 2 4 2 115.89 109.95 7.56 o 3 4 2 894.95 923.07 22.20 o 4 4 2 567.20 618.25 23.21 o 5 4 2 238.39 236.43 15.94 o 6 4 2 138.48 150.48 17.68 o 7 4 2 176.54 206.53 23.41 o 8 4 2 28.56 31.56 24.11 o -7 5 2 39.85 22.38 21.71 o -6 5 2 670.93 677.32 33.66 o -5 5 2 139.05 126.47 17.59 o -4 5 2 16.71 8.43 10.51 o -3 5 2 458.75 486.69 19.56 o -2 5 2 4604.54 4582.27 90.95 o -1 5 2 237.65 245.26 8.46 o 0 5 2 6448.60 7313.88 221.65 o 1 5 2 234.36 243.09 11.82 o 2 5 2 4142.64 4005.66 108.16 o 3 5 2 506.20 471.62 19.06 o 4 5 2 23.93 25.44 12.02 o 5 5 2 115.78 117.63 15.11 o 6 5 2 618.83 656.11 33.22 o 7 5 2 33.81 48.41 22.33 o -7 6 2 126.42 107.91 31.10 o -6 6 2 198.16 223.69 23.62 o -5 6 2 1342.42 1347.99 49.26 o -4 6 2 690.64 685.70 31.02 o -3 6 2 1556.83 1585.57 36.85 o -2 6 2 1477.14 1499.71 34.54 o -1 6 2 7124.24 6917.15 156.71 o 0 6 2 2565.55 2356.97 55.01 o 1 6 2 7398.97 7208.23 158.25 o 2 6 2 1453.69 1512.64 57.31 o 3 6 2 1575.65 1651.21 62.92 o 4 6 2 608.34 571.81 24.34 o 5 6 2 1438.52 1380.28 49.85 o 6 6 2 190.50 250.20 23.61 o 7 6 2 157.43 166.62 26.04 o -6 7 2 337.43 372.14 29.37 o -5 7 2 22.72 26.65 16.11 o -4 7 2 575.94 554.92 22.88 o -3 7 2 1245.15 1235.81 31.09 o -2 7 2 2737.98 2762.28 63.70 o -1 7 2 2035.98 2043.00 55.26 o 0 7 2 425.28 411.25 19.60 o 1 7 2 2134.61 2088.03 54.52 o 2 7 2 2296.66 2291.30 90.94 o 3 7 2 1202.49 1178.54 51.82 o 4 7 2 541.61 506.05 34.54 o 5 7 2 37.80 0.45 31.71 o 6 7 2 381.64 433.53 53.98 o -5 8 2 36.00 21.89 17.25 o -4 8 2 303.31 271.96 18.10 o -3 8 2 129.09 119.46 19.14 o -2 8 2 342.30 365.78 19.15 o -1 8 2 62.25 59.31 13.39 o 0 8 2 786.57 788.74 32.39 o 1 8 2 71.30 68.21 15.66 o 2 8 2 333.89 330.24 18.11 o 3 8 2 195.21 178.88 18.85 o 4 8 2 348.69 341.19 41.54 o 5 8 2 44.70 29.61 40.46 o -5 9 2 30.99 34.14 44.35 o -4 9 2 35.38 41.52 21.31 o -3 9 2 151.31 111.67 21.37 o -2 9 2 145.59 141.12 20.67 o -1 9 2 41.84 52.03 17.77 o 0 9 2 10.51 30.79 19.93 o 1 9 2 49.49 17.86 21.39 o 2 9 2 180.17 207.58 20.89 o 3 9 2 133.48 131.18 18.35 o 4 9 2 31.24 17.17 21.96 o 5 9 2 25.15 26.57 30.97 o -3 10 2 406.07 381.61 29.80 o -2 10 2 265.62 246.72 33.53 o -1 10 2 534.44 535.50 35.38 o 0 10 2 209.41 201.66 27.68 o 1 10 2 536.82 484.24 33.06 o 2 10 2 245.24 218.05 33.40 o 3 10 2 403.66 385.08 35.30 o -1 11 2 57.85 94.76 39.56 o 0 11 2 5.85 37.19 27.46 o 1 11 2 48.95 70.78 28.08 o 1 0 3 4772.85 4570.17 92.59 o 2 0 3 82137.19 62548.33 1522.22 o 3 0 3 294.84 249.82 21.22 o 4 0 3 1296.11 1289.21 117.99 o 5 0 3 33.64 30.57 6.84 o 6 0 3 2128.91 2128.88 61.89 o 7 0 3 209.51 257.35 22.09 o -8 1 3 58.38 50.79 27.30 o -7 1 3 452.60 473.24 28.13 o -6 1 3 398.27 422.40 27.95 o -5 1 3 3134.29 3268.41 69.10 o -4 1 3 1503.05 1607.41 35.36 o -3 1 3 2157.00 2214.38 46.51 o -2 1 3 3684.75 3730.66 76.17 o -1 1 3 7264.79 7785.85 148.62 o 0 1 3 175.54 214.90 5.41 o 1 1 3 5913.18 6355.20 151.15 o 2 1 3 3988.02 4038.92 82.35 o 3 1 3 2781.41 2809.65 58.37 o 4 1 3 1352.68 1446.43 32.33 o 5 1 3 3033.81 3159.06 66.94 o 6 1 3 501.23 568.79 25.40 o 7 1 3 461.58 478.11 27.78 o 8 1 3 66.21 67.83 36.75 o -8 2 3 93.39 121.87 28.23 o -7 2 3 154.43 165.25 21.49 o -6 2 3 353.15 377.81 19.39 o -5 2 3 1902.01 1961.38 53.67 o -4 2 3 535.59 583.25 16.12 o -3 2 3 1422.05 1544.28 41.22 o -2 2 3 175.86 168.75 6.74 o -1 2 3 11218.76 10988.89 221.73 o 0 2 3 2046.34 1919.91 39.58 o 1 2 3 11401.55 10998.44 366.83 o 2 2 3 167.33 152.22 7.69 o 3 2 3 1375.36 1220.17 193.23 o 4 2 3 624.60 625.84 33.23 o 5 2 3 1868.34 1850.27 76.98 o 6 2 3 376.14 381.38 24.16 o 7 2 3 149.75 155.65 21.26 o 8 2 3 98.47 129.87 33.50 o -8 3 3 161.75 183.71 31.47 o -7 3 3 381.05 438.16 27.38 o -6 3 3 665.00 676.13 31.58 o -5 3 3 54.82 56.69 12.19 o -4 3 3 2557.32 2816.36 71.51 o -3 3 3 871.02 858.45 19.69 o -2 3 3 3323.48 3202.76 79.76 o -1 3 3 2117.54 2196.97 40.01 o 0 3 3 7002.84 6919.58 140.14 o 1 3 3 2120.08 2219.21 76.05 o 2 3 3 3023.45 3008.16 62.90 o 3 3 3 794.82 771.91 19.80 o 4 3 3 2457.56 2642.26 57.27 o 5 3 3 49.14 46.00 12.21 o 6 3 3 695.29 709.96 28.12 o 7 3 3 402.43 439.37 27.29 o 8 3 3 162.85 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