#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2213181.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_2213181_Fobs loop_ _publ_author_name 'Hu, Ai-Xi' 'Zhang, Jian-Yu' 'Cao, Gao' 'Xu, Juan-Juan' 'Xia, Lin' _publ_section_title ; 5,5'-(1,3-Phenylenedimethylene)bis(2-amino-4-tert-butylthiazol-3-ium) dibromide monohydrate ; _journal_coeditor_code BT2340 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2533 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 87.742 _cell_angle_beta 78.019 _cell_angle_gamma 71.805 _cell_length_a 8.9104 _cell_length_b 9.9136 _cell_length_c 15.8574 _exptl_crystal_F_000 608.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file bt2340Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 10241m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 188.62 _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 2497.27 2686.94 46.56 o 2 0 0 1676.72 1770.91 27.38 o 3 0 0 2867.87 2974.69 45.41 o 4 0 0 3933.05 4044.97 61.55 o 5 0 0 300.15 309.27 11.45 o 6 0 0 3646.99 3736.87 60.75 o 7 0 0 463.37 467.86 23.79 o 8 0 0 9.37 -7.29 14.84 o 9 0 0 60.86 48.99 20.49 o 10 0 0 365.28 417.13 31.41 o -9 1 0 560.65 585.32 31.74 o -8 1 0 6.27 -2.43 16.03 o -7 1 0 432.26 452.92 24.19 o -6 1 0 829.84 790.20 23.04 o -5 1 0 2392.95 2338.34 40.97 o -4 1 0 12.14 13.65 5.68 o -3 1 0 2300.86 2390.00 38.27 o -2 1 0 4638.85 4792.29 69.77 o -1 1 0 161.08 159.59 5.53 o 0 1 0 442.58 446.88 27.27 o 1 1 0 67.90 79.81 4.07 o 2 1 0 15061.19 15438.78 231.24 o 3 1 0 90.52 105.64 5.18 o 4 1 0 168.62 134.97 6.53 o 5 1 0 1832.39 1781.76 31.03 o 6 1 0 62.19 33.67 11.58 o 7 1 0 215.38 196.88 18.16 o 8 1 0 49.67 49.87 25.49 o 9 1 0 128.03 160.71 34.30 o 10 1 0 14.42 18.87 20.99 o -9 2 0 8.57 -7.78 21.22 o -8 2 0 222.33 227.18 25.53 o -7 2 0 142.45 146.27 47.24 o -6 2 0 286.05 271.40 15.19 o -5 2 0 1902.68 1824.44 34.99 o -4 2 0 4286.96 4302.41 68.11 o -3 2 0 1388.78 1274.42 35.50 o -2 2 0 4583.49 5117.99 75.44 o -1 2 0 4423.45 4687.24 68.27 o 0 2 0 5968.67 6402.91 186.48 o 1 2 0 51.01 53.00 3.67 o 2 2 0 2669.10 2766.57 41.34 o 3 2 0 2254.29 2104.59 58.61 o 4 2 0 112.40 78.22 5.34 o 5 2 0 1459.59 1472.38 26.32 o 6 2 0 8896.53 8628.81 207.45 o 7 2 0 2108.65 2144.71 85.57 o 8 2 0 1157.19 1069.22 36.21 o 9 2 0 8.00 16.90 17.31 o 10 2 0 608.45 610.40 33.20 o -8 3 0 66.47 34.51 20.13 o -7 3 0 556.57 569.59 28.18 o -6 3 0 5.90 25.55 10.88 o -5 3 0 1546.97 1561.86 32.52 o -4 3 0 487.02 507.15 15.97 o -3 3 0 5592.06 5824.48 87.89 o -2 3 0 1287.48 1472.33 26.51 o -1 3 0 3038.01 3354.85 51.21 o 0 3 0 1904.94 2085.40 41.01 o 1 3 0 8007.58 8899.32 126.57 o 2 3 0 5510.46 6257.34 90.21 o 3 3 0 1725.56 1663.41 27.75 o 4 3 0 53.00 48.22 8.49 o 5 3 0 1502.18 1470.86 26.47 o 6 3 0 102.12 87.10 12.82 o 7 3 0 93.14 88.64 15.13 o 8 3 0 12.20 3.24 14.22 o 9 3 0 4.92 -0.67 16.71 o 10 3 0 0.66 -5.73 23.28 o -7 4 0 284.11 268.51 38.41 o -6 4 0 47.09 39.68 14.54 o -5 4 0 311.46 284.43 19.14 o -4 4 0 1502.26 1493.75 30.97 o -3 4 0 98.54 139.28 9.98 o -2 4 0 447.55 486.20 20.10 o -1 4 0 729.88 817.14 17.10 o 0 4 0 274.38 328.14 9.65 o 1 4 0 701.24 701.15 21.57 o 2 4 0 15924.53 17295.96 242.77 o 3 4 0 2766.11 2720.64 53.04 o 4 4 0 72.56 66.86 6.55 o 5 4 0 648.08 681.26 22.49 o 6 4 0 1392.45 1376.35 37.00 o 7 4 0 7.52 -5.34 11.92 o 8 4 0 1579.63 1559.15 48.55 o 9 4 0 221.17 239.23 24.01 o 10 4 0 64.46 21.88 19.83 o -7 5 0 253.21 259.11 42.40 o -6 5 0 16.87 -1.54 18.23 o -5 5 0 687.91 638.91 26.19 o -4 5 0 374.19 372.84 15.24 o -3 5 0 3058.27 3034.99 51.25 o -2 5 0 732.32 775.97 18.61 o -1 5 0 2041.10 2218.22 37.79 o 0 5 0 1935.15 1999.07 34.15 o 1 5 0 5328.67 5688.77 105.42 o 2 5 0 327.37 402.92 13.10 o 3 5 0 3670.43 3933.87 75.99 o 4 5 0 2485.13 2802.59 62.35 o 5 5 0 685.06 672.28 17.30 o 6 5 0 554.54 560.17 28.13 o 7 5 0 1738.37 1869.34 48.96 o 8 5 0 3.00 -19.74 14.74 o 9 5 0 257.00 298.02 26.11 o 10 5 0 115.74 107.02 22.94 o -6 6 0 194.72 221.25 22.42 o -5 6 0 45.33 59.17 15.89 o -4 6 0 226.49 244.35 20.24 o -3 6 0 1986.37 1954.02 48.55 o -2 6 0 2668.27 2689.26 59.99 o -1 6 0 179.22 150.31 21.40 o 0 6 0 754.20 732.50 17.35 o 1 6 0 1438.53 1355.51 34.35 o 2 6 0 2054.24 2104.59 57.10 o 3 6 0 1389.15 1468.82 28.34 o 4 6 0 107.14 92.00 10.51 o 5 6 0 733.60 783.97 23.49 o 6 6 0 1194.83 1209.59 35.90 o 7 6 0 213.49 228.31 20.21 o 8 6 0 2445.17 2418.30 61.45 o 9 6 0 1313.04 1324.80 44.18 o 10 6 0 0.81 3.20 19.91 o -6 7 0 9.32 34.61 23.02 o -5 7 0 34.92 27.76 21.10 o -4 7 0 8.16 1.06 14.52 o -3 7 0 589.06 623.17 27.25 o -2 7 0 320.17 320.42 20.41 o -1 7 0 847.13 845.28 29.05 o 0 7 0 632.06 612.74 23.76 o 1 7 0 1489.64 1631.19 41.22 o 2 7 0 911.11 935.94 28.52 o 3 7 0 7169.09 7501.85 139.99 o 4 7 0 509.79 497.03 16.13 o 5 7 0 577.88 545.97 17.21 o 6 7 0 480.75 458.44 31.75 o 7 7 0 1793.53 1861.22 50.67 o 8 7 0 16.84 5.70 15.24 o 9 7 0 238.76 246.21 26.36 o 10 7 0 47.04 26.06 22.71 o -5 8 0 104.02 91.45 22.34 o -4 8 0 1.14 -1.34 17.16 o -3 8 0 1115.46 1078.36 37.20 o -2 8 0 1258.83 1173.30 38.04 o -1 8 0 247.78 249.81 19.44 o 0 8 0 2551.15 2638.19 61.37 o 1 8 0 138.18 131.15 34.49 o 2 8 0 6.36 -7.10 10.22 o 3 8 0 2778.35 2803.61 69.10 o 4 8 0 5315.42 5056.24 100.99 o 5 8 0 190.85 187.10 12.66 o 6 8 0 12.75 10.88 14.73 o 7 8 0 521.60 526.96 27.09 o 8 8 0 819.65 775.06 43.75 o 9 8 0 4.43 -23.39 19.10 o -4 9 0 1.02 2.82 21.14 o -3 9 0 77.48 78.54 23.49 o -2 9 0 509.12 503.31 27.24 o -1 9 0 898.45 879.32 33.50 o 0 9 0 47.42 43.30 22.61 o 1 9 0 89.76 74.40 15.24 o 2 9 0 124.31 106.63 16.43 o 3 9 0 506.11 533.21 24.74 o 4 9 0 270.31 294.52 19.94 o 5 9 0 774.91 746.95 49.65 o 6 9 0 572.95 453.62 38.92 o 7 9 0 275.05 345.76 41.97 o 8 9 0 147.83 144.24 33.71 o 9 9 0 845.89 869.96 39.45 o -3 10 0 47.04 28.07 30.89 o -2 10 0 48.32 29.14 18.70 o -1 10 0 156.01 144.31 21.81 o 0 10 0 2578.06 2576.43 65.15 o 1 10 0 1241.54 1187.23 49.39 o 2 10 0 3.89 -21.01 16.50 o 3 10 0 853.70 882.35 33.03 o 4 10 0 1410.78 1482.65 43.82 o 5 10 0 148.46 132.26 33.32 o 6 10 0 355.28 435.10 46.90 o 7 10 0 3.09 -28.82 26.31 o 8 10 0 71.47 19.97 30.54 o -1 11 0 270.47 271.57 28.10 o 0 11 0 18.97 0.17 17.28 o 1 11 0 9.93 3.36 24.71 o 2 11 0 153.90 173.66 22.44 o 3 11 0 37.97 11.91 36.51 o 4 11 0 54.39 40.00 16.05 o 5 11 0 452.08 465.09 48.04 o 6 11 0 131.48 125.01 35.16 o 7 11 0 2.81 10.49 31.52 o 2 12 0 368.30 398.42 51.31 o 3 12 0 35.76 10.67 22.47 o 4 12 0 182.83 209.94 40.54 o 5 12 0 116.89 132.61 39.86 o -4 -12 1 309.54 331.11 28.95 o -3 -12 1 780.33 788.66 35.97 o -2 -12 1 44.42 50.63 20.97 o -7 -11 1 95.28 77.68 36.88 o -6 -11 1 729.48 818.60 59.90 o -5 -11 1 401.95 420.97 50.82 o -4 -11 1 5.41 16.05 15.78 o -3 -11 1 103.49 73.19 19.01 o -2 -11 1 545.54 590.29 30.73 o -1 -11 1 71.92 69.70 23.65 o 0 -11 1 187.10 196.92 24.31 o 1 -11 1 1.08 -26.70 17.80 o -8 -10 1 42.10 111.19 37.90 o -7 -10 1 1593.47 1581.88 80.54 o -6 -10 1 15.47 12.65 25.88 o -5 -10 1 243.40 214.12 37.90 o -4 -10 1 696.49 696.93 44.59 o -3 -10 1 1124.95 1150.99 38.71 o -2 -10 1 206.58 190.57 21.15 o -1 -10 1 902.57 889.70 34.74 o 0 -10 1 9.59 17.30 16.49 o 1 -10 1 103.64 104.70 20.52 o 2 -10 1 374.89 375.60 27.56 o 3 -10 1 922.07 977.78 40.26 o -9 -9 1 62.18 58.65 32.14 o -8 -9 1 89.74 80.65 31.95 o -6 -9 1 500.54 463.92 42.68 o -5 -9 1 43.34 21.27 15.99 o -4 -9 1 256.88 286.65 19.32 o -3 -9 1 97.15 108.35 16.10 o -2 -9 1 157.02 192.20 28.97 o -1 -9 1 6.82 19.71 14.04 o 0 -9 1 1345.84 1295.94 40.67 o 1 -9 1 841.36 889.08 34.21 o 2 -9 1 81.52 88.38 19.26 o 3 -9 1 35.83 12.49 17.36 o 4 -9 1 478.77 433.16 29.02 o -9 -8 1 46.20 42.71 21.61 o -8 -8 1 350.97 341.27 35.69 o -7 -8 1 221.43 322.85 37.23 o -6 -8 1 688.87 706.17 29.85 o -5 -8 1 892.27 915.17 29.89 o -4 -8 1 265.90 250.90 17.02 o -3 -8 1 571.01 542.95 22.92 o -2 -8 1 1231.48 1256.11 36.66 o -1 -8 1 5543.27 5876.17 155.87 o 0 -8 1 251.11 241.70 18.78 o 1 -8 1 117.35 109.24 16.72 o 2 -8 1 701.61 708.67 36.61 o 3 -8 1 1072.57 1110.77 38.28 o 4 -8 1 238.45 230.29 24.00 o 5 -8 1 601.49 588.12 31.59 o -10 -7 1 359.50 382.01 54.79 o -9 -7 1 16.87 2.93 19.12 o -8 -7 1 38.76 22.65 17.34 o -7 -7 1 709.73 738.10 30.09 o -5 -7 1 2825.37 2642.99 47.72 o -4 -7 1 2608.80 2645.71 46.57 o -3 -7 1 1.10 -2.23 6.89 o -2 -7 1 689.11 684.91 41.31 o -1 -7 1 4525.30 4886.07 97.00 o 0 -7 1 1765.08 1810.31 45.58 o 1 -7 1 254.77 249.53 18.03 o 2 -7 1 20.37 21.00 24.18 o 3 -7 1 54.76 40.83 19.87 o 4 -7 1 92.20 97.47 18.58 o 5 -7 1 2.92 -22.57 15.05 o 6 -7 1 281.41 250.42 31.83 o -10 -6 1 3.59 -2.33 22.28 o -9 -6 1 140.46 151.84 22.89 o -8 -6 1 295.81 315.87 24.92 o -7 -6 1 16.00 15.03 13.88 o -6 -6 1 451.62 446.17 22.25 o -5 -6 1 6447.11 6539.14 122.65 o -4 -6 1 3073.35 3006.98 50.59 o -3 -6 1 545.04 556.94 15.28 o -2 -6 1 563.21 599.28 15.72 o -1 -6 1 1535.07 1644.79 39.84 o 0 -6 1 60.01 49.77 9.98 o 1 -6 1 4594.43 4742.48 93.58 o 2 -6 1 557.26 569.95 25.25 o 3 -6 1 12.35 -5.88 11.35 o 4 -6 1 453.92 531.91 25.11 o 5 -6 1 2951.54 3059.59 71.18 o 6 -6 1 391.58 380.46 41.54 o 7 -6 1 248.78 239.10 44.05 o -10 -5 1 374.25 359.93 29.77 o -9 -5 1 396.23 384.83 26.26 o -8 -5 1 1817.94 1705.98 47.96 o -7 -5 1 31.97 21.15 18.97 o -6 -5 1 5.70 13.45 19.18 o -5 -5 1 2171.79 2154.26 44.98 o -4 -5 1 842.07 601.19 48.56 o -3 -5 1 4471.34 5134.92 78.05 o -2 -5 1 44.29 35.32 7.24 o -1 -5 1 848.71 867.95 24.25 o 0 -5 1 2206.18 2499.81 52.77 o 1 -5 1 699.26 677.40 31.13 o 2 -5 1 3388.60 3576.00 57.44 o 3 -5 1 1.92 -10.00 6.67 o 4 -5 1 27.30 12.98 11.22 o 5 -5 1 1038.20 1047.50 33.90 o 6 -5 1 421.36 442.29 36.90 o 7 -5 1 30.23 39.58 34.38 o 8 -5 1 34.59 18.13 35.75 o -10 -4 1 933.81 982.35 60.47 o -9 -4 1 718.24 688.35 63.11 o -8 -4 1 122.75 99.99 30.01 o -7 -4 1 46.93 46.55 14.01 o -6 -4 1 626.43 611.21 35.12 o -5 -4 1 510.76 480.49 16.84 o -4 -4 1 3905.72 4082.24 70.32 o -3 -4 1 5247.75 5709.91 84.71 o -2 -4 1 182.99 273.15 9.00 o -1 -4 1 228.89 249.68 8.10 o 0 -4 1 2215.92 2288.58 47.04 o 1 -4 1 2464.26 2472.15 41.77 o 2 -4 1 1746.13 1904.11 33.04 o 3 -4 1 176.71 185.05 10.12 o 4 -4 1 151.65 170.95 14.05 o 5 -4 1 1302.67 1306.41 29.12 o 6 -4 1 27.18 3.19 8.45 o 7 -4 1 973.90 1033.63 61.59 o 8 -4 1 117.46 107.59 38.37 o -10 -3 1 22.41 34.80 21.32 o -9 -3 1 620.09 589.44 29.25 o -8 -3 1 3184.17 3264.02 105.03 o -7 -3 1 40.75 48.38 13.21 o -6 -3 1 979.12 897.30 28.09 o -5 -3 1 499.08 522.54 13.83 o -4 -3 1 6301.23 6357.44 93.32 o -3 -3 1 2718.91 2858.70 44.58 o -2 -3 1 24223.16 26299.78 365.03 o -1 -3 1 114.19 125.78 8.18 o 0 -3 1 1069.05 1238.89 27.10 o 1 -3 1 166.27 149.65 5.97 o 2 -3 1 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390.68 442.81 11.47 o -3 -1 1 1151.34 1163.42 22.06 o -2 -1 1 9131.45 8648.94 494.65 o -1 -1 1 1535.03 1648.86 30.50 o 0 -1 1 2773.42 2917.46 63.94 o 1 -1 1 451.13 400.36 23.26 o 2 -1 1 26490.29 26333.16 365.27 o 3 -1 1 42.90 48.99 5.15 o 4 -1 1 11000.45 11078.98 168.04 o 5 -1 1 6.42 17.75 12.03 o 6 -1 1 994.36 988.90 23.77 o 7 -1 1 209.55 228.94 20.49 o 8 -1 1 1346.25 1440.04 44.93 o 9 -1 1 175.81 176.90 24.56 o 10 -1 1 215.11 251.23 29.86 o -10 0 1 45.68 58.69 32.11 o -9 0 1 369.92 369.92 34.42 o -8 0 1 796.69 830.52 32.98 o -7 0 1 2664.76 2574.18 60.96 o -6 0 1 190.40 192.71 11.72 o -5 0 1 141.35 140.68 9.22 o -4 0 1 3423.19 3322.90 61.72 o -3 0 1 10461.74 10525.17 178.34 o -2 0 1 2986.12 3083.74 46.40 o -1 0 1 4039.83 4238.98 60.47 o 0 0 1 815.14 0.63 0.80 o 1 0 1 4805.84 4943.48 70.58 o 2 0 1 30667.85 31033.52 430.44 o 3 0 1 8249.07 8170.42 116.76 o 4 0 1 1654.00 1806.43 41.47 o 5 0 1 650.75 679.90 16.50 o 6 0 1 791.94 781.21 19.80 o 7 0 1 530.24 525.33 24.57 o 8 0 1 51.55 47.01 16.65 o 9 0 1 73.95 52.78 25.31 o 10 0 1 15.05 25.13 22.49 o -9 1 1 37.09 33.12 26.11 o -8 1 1 79.85 58.55 17.79 o -7 1 1 261.53 265.79 21.01 o -6 1 1 1287.11 1234.87 54.17 o -5 1 1 3.69 3.70 7.14 o -4 1 1 192.08 182.20 11.18 o -3 1 1 3439.43 3416.01 123.62 o -2 1 1 409.69 414.58 9.89 o -1 1 1 13944.75 14369.09 306.91 o 0 1 1 911.69 1029.99 22.68 o 1 1 1 144.59 165.04 4.26 o 2 1 1 530.83 612.70 14.86 o 3 1 1 3549.13 3815.27 56.38 o 4 1 1 3107.97 3202.27 49.06 o 5 1 1 280.29 260.41 9.49 o 6 1 1 241.07 250.09 22.67 o 7 1 1 23.32 12.39 27.94 o 8 1 1 1763.49 1748.54 48.68 o 9 1 1 3.63 -15.92 16.91 o 10 1 1 642.31 716.18 35.96 o -9 2 1 62.57 36.26 28.15 o -6 2 1 163.39 166.21 15.59 o -5 2 1 2034.95 2063.85 45.47 o -4 2 1 345.18 340.79 15.16 o -3 2 1 138.17 129.46 19.70 o -2 2 1 6582.27 6787.93 98.53 o -1 2 1 35577.22 38571.57 554.67 o 0 2 1 20622.43 21845.78 598.86 o 1 2 1 4113.79 4350.76 233.34 o 2 2 1 792.72 829.81 14.46 o 3 2 1 7568.83 8162.85 147.11 o 4 2 1 1523.59 1466.88 33.52 o 5 2 1 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