#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/27/2222723.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_2222723_Fobs loop_ _publ_author_name 'Yang, Zhen' 'Chen, Gang' 'Xu, Wei' 'Fan, Zheng' _publ_section_title ; Tetrakis(2-amino-6-methylpyridinium) hexachloridobismuthate(III) chloride monohydrate ; _journal_coeditor_code HK2720 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m887 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 100.337 _cell_angle_beta 103.737 _cell_angle_gamma 99.228 _cell_length_a 10.3345 _cell_length_b 10.7605 _cell_length_c 17.2673 _exptl_crystal_F_000 1812.00 _reflns_d_resolution_high 0.8402 _[local]_cod_data_source_file hk2720Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 02291m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 327.92 _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 30996.71 23046.90 603.40 o 2 0 0 20308.05 18407.00 485.75 o 3 0 0 107529.23 76318.40 1983.48 o 4 0 0 23118.05 21615.06 423.63 o 5 0 0 14223.90 14011.00 353.19 o 6 0 0 14665.11 14719.44 297.30 o 7 0 0 3934.40 3807.77 148.94 o 8 0 0 3490.49 3351.54 83.59 o 9 0 0 1606.85 1512.46 73.97 o 10 0 0 1826.25 1732.93 82.98 o 11 0 0 1590.43 1539.18 82.37 o -11 1 0 1689.20 1811.26 92.14 o -10 1 0 1037.64 1056.71 63.44 o -9 1 0 446.50 439.57 39.39 o -8 1 0 2355.47 2277.02 62.01 o -7 1 0 2161.05 2135.14 59.62 o -6 1 0 528.95 421.09 34.05 o -5 1 0 12282.17 11701.25 326.05 o -4 1 0 11029.42 10852.19 299.79 o -3 1 0 13790.84 14123.60 271.39 o -2 1 0 25303.64 21331.25 516.60 o -1 1 0 25399.02 22905.45 362.27 o 0 1 0 20756.23 19386.76 562.63 o 1 1 0 20638.23 19280.51 374.63 o 2 1 0 14150.98 13930.50 273.12 o 3 1 0 4567.71 4713.77 98.81 o 4 1 0 19494.75 18315.70 361.32 o 5 1 0 7746.86 8271.30 171.87 o 6 1 0 4210.34 3893.52 89.99 o 7 1 0 3322.39 3258.12 80.19 o 8 1 0 4723.94 4600.91 108.78 o 9 1 0 1487.98 1377.96 47.07 o 10 1 0 886.79 906.47 59.24 o 11 1 0 1175.10 1300.38 74.28 o -11 2 0 2037.18 1937.45 94.51 o -10 2 0 1151.17 1107.40 65.81 o -9 2 0 2460.65 2490.15 103.29 o -8 2 0 4482.42 4305.61 147.80 o -7 2 0 3567.01 3379.67 119.32 o -6 2 0 13532.66 13410.67 375.44 o -5 2 0 8727.13 9043.42 182.24 o -4 2 0 8298.72 8432.99 168.42 o -3 2 0 15153.01 14999.06 239.70 o -2 2 0 12135.95 12093.91 194.05 o -1 2 0 8417.89 8746.55 140.44 o 0 2 0 58284.08 47921.40 1376.88 o 1 2 0 5615.54 5654.58 135.66 o 2 2 0 18004.86 17765.16 347.15 o 3 2 0 15159.50 15043.29 296.95 o 4 2 0 12467.77 12257.36 246.46 o 5 2 0 4670.57 4640.29 102.70 o 6 2 0 5548.11 5198.04 115.79 o 7 2 0 8475.12 8199.36 175.95 o 8 2 0 5758.26 5574.94 128.58 o 9 2 0 1763.34 1766.67 66.68 o 10 2 0 1221.48 1167.70 66.03 o 11 2 0 1050.49 1119.61 66.49 o -11 3 0 1282.80 1076.40 67.64 o -10 3 0 1812.58 1789.96 86.26 o -9 3 0 2031.80 2000.81 89.93 o -8 3 0 8120.26 7881.63 241.69 o -7 3 0 8588.16 8627.86 256.43 o -6 3 0 7697.52 7748.87 161.35 o -5 3 0 22299.21 21949.20 422.64 o -4 3 0 25284.56 24127.33 383.80 o -3 3 0 22675.53 21418.48 340.28 o -2 3 0 19978.29 20288.62 321.73 o -1 3 0 369.71 471.99 15.18 o 0 3 0 41108.41 37507.10 1081.67 o 1 3 0 1446.47 1467.98 33.49 o 2 3 0 7152.87 7486.92 151.41 o 3 3 0 14651.57 15364.58 304.60 o 4 3 0 547.30 586.40 21.97 o 5 3 0 1894.20 1781.23 48.00 o 6 3 0 7149.65 7170.38 158.83 o 7 3 0 5710.53 5608.79 274.98 o 8 3 0 4879.23 4857.52 115.75 o 9 3 0 1515.84 1529.78 52.44 o 10 3 0 1300.98 1345.12 70.54 o -11 4 0 630.75 531.10 49.47 o -10 4 0 847.86 871.73 58.32 o -9 4 0 3279.46 3054.61 118.18 o -8 4 0 5252.81 5130.18 130.28 o -7 4 0 4437.89 4411.19 101.59 o -6 4 0 6344.05 6475.24 141.00 o -5 4 0 21557.20 21277.32 341.15 o -4 4 0 44341.24 42430.76 669.43 o -3 4 0 16467.41 16766.09 268.75 o -2 4 0 25113.27 24783.53 392.47 o -1 4 0 10304.48 10968.50 215.99 o 0 4 0 17952.58 17509.09 514.54 o 1 4 0 20311.33 19959.61 450.68 o 2 4 0 12681.52 13899.12 275.02 o 3 4 0 5338.10 5685.94 119.54 o 4 4 0 2647.04 2598.21 62.56 o 5 4 0 2403.58 2427.26 94.28 o 6 4 0 6290.71 6196.96 142.83 o 7 4 0 4289.68 4070.77 98.30 o 8 4 0 3272.46 3218.91 161.04 o 9 4 0 1421.95 1489.86 79.24 o 10 4 0 1170.21 1104.65 70.69 o -11 5 0 628.60 566.68 50.92 o -10 5 0 1212.63 1134.19 66.42 o -9 5 0 2855.59 2898.16 78.59 o -8 5 0 3096.65 3043.07 78.90 o -7 5 0 1185.31 1187.86 58.71 o -6 5 0 5993.71 5916.34 103.82 o -5 5 0 15943.85 16199.27 263.08 o -4 5 0 19300.62 19429.22 311.86 o -3 5 0 15346.21 16058.33 258.48 o -2 5 0 11241.63 12053.23 195.10 o -1 5 0 7152.14 7415.37 148.52 o 0 5 0 27210.09 28229.28 823.94 o 1 5 0 11722.39 11772.25 357.43 o 2 5 0 9238.33 9667.54 194.69 o 3 5 0 10005.14 10429.78 211.38 o 4 5 0 4594.92 4918.41 108.20 o 5 5 0 3209.68 3255.85 124.13 o 6 5 0 5733.25 5683.02 197.34 o 7 5 0 3354.22 3241.88 129.63 o 8 5 0 1799.11 1779.12 88.71 o 9 5 0 1647.42 1729.65 90.46 o -11 6 0 845.17 915.86 61.99 o -10 6 0 1923.29 1859.08 60.37 o -9 6 0 2261.11 2176.33 64.08 o -8 6 0 2513.80 2510.19 68.41 o -7 6 0 1461.25 1293.52 42.31 o -6 6 0 2792.23 2756.64 68.50 o -5 6 0 10836.53 11334.72 187.97 o -4 6 0 5898.24 6126.49 105.70 o -3 6 0 2211.02 2124.38 42.00 o -2 6 0 11051.92 11509.44 187.66 o -1 6 0 4209.90 4137.58 137.64 o 0 6 0 8663.44 8709.39 271.16 o 1 6 0 5730.41 5796.00 189.78 o 2 6 0 6988.18 7098.07 229.86 o 3 6 0 9529.37 9795.56 310.32 o 4 6 0 4408.21 4375.15 157.41 o 5 6 0 4035.18 3743.13 141.84 o 6 6 0 3299.32 3103.70 125.27 o 7 6 0 1536.09 1363.14 74.58 o 8 6 0 1604.63 1494.67 82.37 o 9 6 0 1085.45 1051.44 70.92 o -11 7 0 1305.69 1380.54 78.10 o -10 7 0 2004.48 2048.59 129.13 o -9 7 0 3501.64 3281.49 111.72 o -8 7 0 3610.03 3550.90 88.45 o -7 7 0 3744.62 3677.44 88.35 o -6 7 0 5433.90 5318.29 117.17 o -5 7 0 5900.72 6016.04 105.76 o -4 7 0 4930.46 4822.28 266.65 o -3 7 0 2682.03 2675.18 56.82 o -2 7 0 9115.46 9232.38 196.69 o -1 7 0 4160.01 4130.18 140.92 o 0 7 0 1785.36 1912.86 78.71 o 2 7 0 5541.30 5404.76 184.59 o 3 7 0 8108.90 7897.43 258.95 o 4 7 0 4179.25 3964.44 148.10 o 5 7 0 2211.79 2105.55 95.73 o 6 7 0 2913.88 2631.99 114.51 o 7 7 0 881.32 754.09 57.71 o 8 7 0 1099.14 913.19 65.88 o -10 8 0 1518.43 1479.79 53.52 o -9 8 0 2296.61 2410.66 69.82 o -8 8 0 2647.14 2619.80 71.17 o -7 8 0 3841.48 3878.93 92.89 o -6 8 0 4000.81 4128.30 106.30 o -5 8 0 2437.59 2453.43 92.91 o -4 8 0 3947.44 3998.31 95.11 o -3 8 0 5510.42 5626.18 127.99 o -2 8 0 6758.57 6423.06 144.32 o -1 8 0 3295.58 3256.15 118.71 o 0 8 0 1745.32 1739.42 75.73 o 1 8 0 3146.06 2947.43 114.21 o 2 8 0 6914.35 6758.66 226.73 o 3 8 0 5974.03 5737.68 200.01 o 4 8 0 3893.62 3531.59 138.63 o 5 8 0 2537.36 2223.88 102.60 o 6 8 0 1966.82 1858.21 94.28 o 7 8 0 1490.76 1489.02 83.90 o -9 9 0 2100.54 2188.76 95.58 o -8 9 0 3451.42 3446.32 128.40 o -7 9 0 2171.70 2105.78 89.39 o -6 9 0 2862.25 2838.88 108.02 o -5 9 0 4239.78 4402.02 150.31 o -4 9 0 2990.41 2905.69 104.51 o -3 9 0 6354.48 6397.76 212.23 o -2 9 0 8396.31 8397.82 185.93 o -1 9 0 1713.12 1554.18 84.51 o 0 9 0 3344.14 3139.35 120.69 o 1 9 0 4440.38 4576.69 165.05 o 2 9 0 3786.58 3840.31 146.57 o 3 9 0 5172.64 5102.30 185.66 o 4 9 0 2134.37 2137.84 100.39 o 5 9 0 1686.42 1580.40 84.51 o 6 9 0 2520.22 2503.51 116.42 o -9 10 0 887.42 795.85 57.64 o -8 10 0 770.01 864.56 56.19 o -7 10 0 974.70 1071.82 62.90 o -6 10 0 705.82 643.93 48.86 o -5 10 0 871.99 1060.37 61.30 o -4 10 0 1980.81 2112.53 106.23 o -3 10 0 1197.19 1172.31 43.42 o -2 10 0 2509.18 2623.93 74.41 o -1 10 0 1921.53 1742.46 56.00 o 0 10 0 831.56 746.46 51.30 o 1 10 0 2557.30 2642.53 111.38 o 2 10 0 2060.36 1940.50 92.07 o 3 10 0 897.18 831.27 59.24 o 4 10 0 1068.28 1168.70 73.97 o 5 10 0 1217.13 1193.58 75.35 o -7 11 0 1128.64 1062.89 63.44 o -6 11 0 1806.66 1908.90 90.01 o -5 11 0 1570.51 1408.86 74.66 o -4 11 0 1510.12 1367.64 73.29 o -3 11 0 2236.09 2243.70 68.79 o -2 11 0 2791.57 2690.07 91.38 o -1 11 0 2381.22 2281.31 69.62 o 0 11 0 2518.05 2463.97 106.65 o 1 11 0 2115.55 2026.08 96.49 o 2 11 0 1132.07 1118.01 69.01 o 3 11 0 871.07 797.38 59.01 o -5 12 0 1030.90 996.02 65.81 o -4 12 0 815.31 913.11 62.83 o -3 12 0 1349.50 1258.40 70.69 o -2 12 0 2454.80 2342.47 73.39 o -1 12 0 2087.10 2015.18 97.98 o 0 12 0 2067.80 1983.73 177.53 o 1 12 0 1724.60 1759.57 91.46 o -1 -12 1 20.76 23.74 25.42 o 0 -12 1 0.93 1.56 20.19 o 1 -12 1 22.96 21.71 15.64 o 2 -12 1 9.98 6.91 15.35 o 3 -12 1 270.90 207.49 35.65 o 4 -12 1 2.77 -22.44 20.38 o 5 -12 1 18.50 45.65 27.71 o 6 -12 1 135.71 117.64 33.51 o -3 -11 1 53.13 56.72 27.02 o -2 -11 1 20.40 35.19 25.65 o -1 -11 1 178.10 138.86 31.45 o 0 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49.89 36.74 7.02 o 5 -7 1 524.97 502.82 22.99 o 6 -7 1 27.18 26.73 11.49 o 7 -7 1 46.34 20.58 11.53 o 8 -7 1 127.64 130.27 17.19 o 9 -7 1 106.82 91.20 17.06 o 10 -7 1 211.97 226.00 35.19 o 11 -7 1 7.24 8.40 23.05 o -9 -6 1 11.76 42.52 27.48 o -8 -6 1 55.30 65.58 27.79 o -7 -6 1 7.08 15.65 18.93 o -6 -6 1 56.49 56.72 22.29 o -5 -6 1 367.46 347.43 34.73 o -4 -6 1 405.82 395.52 34.58 o -2 -6 1 1387.23 1517.27 68.25 o -1 -6 1 5131.92 5068.48 168.48 o 0 -6 1 2868.86 2855.67 101.84 o 1 -6 1 11.22 30.84 11.60 o 2 -6 1 114.89 121.50 7.39 o 3 -6 1 138.48 125.59 8.21 o 4 -6 1 236.39 211.47 10.76 o 5 -6 1 3.96 9.03 5.77 o 6 -6 1 346.68 303.24 18.92 o 7 -6 1 42.57 53.35 12.20 o 8 -6 1 44.45 57.23 14.22 o 9 -6 1 115.69 97.30 17.41 o 10 -6 1 365.34 378.94 28.00 o 11 -6 1 15.50 10.23 21.38 o -9 -5 1 157.63 115.12 29.85 o -8 -5 1 184.26 158.33 29.24 o -7 -5 1 0.68 21.45 19.39 o -6 -5 1 461.87 443.92 39.09 o -5 -5 1 2.21 -7.12 7.72 o -4 -5 1 714.70 662.61 61.38 o -3 -5 1 792.19 879.71 27.71 o -2 -5 1 507.32 520.63 16.65 o -1 -5 1 1516.56 1497.04 62.29 o 0 -5 1 233.48 308.87 23.74 o 1 -5 1 2813.74 2587.58 55.45 o 2 -5 1 565.10 544.30 14.76 o 3 -5 1 183.23 173.21 11.75 o 4 -5 1 76.37 76.51 7.06 o 5 -5 1 1.30 2.23 4.59 o 6 -5 1 86.39 81.95 11.89 o 7 -5 1 76.13 105.79 25.61 o 8 -5 1 21.39 9.57 11.40 o 9 -5 1 205.89 192.12 30.46 o 10 -5 1 322.51 374.37 40.92 o 11 -5 1 3.84 15.73 21.60 o -10 -4 1 47.34 50.38 24.96 o -9 -4 1 61.04 71.53 24.73 o -8 -4 1 2.98 13.37 12.69 o -7 -4 1 660.20 595.56 28.47 o -6 -4 1 0.93 2.06 9.05 o -5 -4 1 22.78 24.38 12.56 o -4 -4 1 186.54 188.30 13.02 o -3 -4 1 1617.73 1548.62 39.65 o -2 -4 1 178.24 181.26 12.25 o -1 -4 1 2263.95 2179.98 78.63 o 0 -4 1 1974.46 1972.49 70.39 o 1 -4 1 7250.77 7713.15 177.64 o 2 -4 1 143.20 196.30 8.41 o 3 -4 1 73.65 100.39 6.44 o 4 -4 1 23.46 27.42 4.76 o 5 -4 1 464.32 413.59 19.97 o 6 -4 1 262.36 221.28 16.38 o 7 -4 1 0.08 3.22 9.64 o 8 -4 1 5.12 3.48 14.70 o 9 -4 1 111.24 93.06 24.66 o 10 -4 1 50.76 16.11 22.44 o 11 -4 1 7.25 17.02 23.59 o -10 -3 1 98.52 89.94 18.49 o -9 -3 1 315.72 329.70 48.29 o -8 -3 1 154.68 164.76 17.70 o -7 -3 1 522.39 566.70 42.90 o -6 -3 1 624.22 623.58 26.18 o -5 -3 1 173.84 151.59 12.90 o -4 -3 1 344.74 299.71 15.81 o -3 -3 1 114.98 115.03 9.34 o -2 -3 1 370.84 360.35 27.86 o -1 -3 1 137.98 127.51 14.12 o 0 -3 1 4453.64 4648.22 143.83 o 1 -3 1 12241.71 13053.23 208.04 o 2 -3 1 893.50 880.69 18.48 o 3 -3 1 1093.63 1127.15 23.23 o 4 -3 1 435.63 415.30 28.32 o 5 -3 1 55.67 29.24 8.57 o 6 -3 1 145.71 115.25 32.02 o 7 -3 1 829.75 804.31 31.50 o 8 -3 1 104.05 70.39 20.76 o 9 -3 1 926.86 932.58 57.94 o 10 -3 1 68.13 86.88 26.72 o 11 -3 1 1.03 -2.37 23.44 o -11 -2 1 126.98 159.93 31.53 o -10 -2 1 8.51 10.31 21.99 o -9 -2 1 330.05 277.16 22.32 o -8 -2 1 8.20 17.67 11.30 o -7 -2 1 669.84 612.31 27.36 o -6 -2 1 600.68 518.23 23.50 o -5 -2 1 2986.49 2959.94 70.59 o -4 -2 1 114.96 103.79 9.58 o -3 -2 1 249.33 211.80 11.85 o -2 -2 1 424.61 419.93 14.41 o -1 -2 1 96.75 107.55 12.44 o 0 -2 1 4.97 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