#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:52:03 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181304 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/82/2238208.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_2238208_Fobs loop_ _publ_author_name 'Hossain, G. M. Golzar' _publ_section_title ; Bis{3-amino-1-carbamothioyl-5-[(2-{[(5-methyl-1H-imidazol-3-ium-4-yl)methyl]sulfanyl}ethyl)amino]-1H-1,2,4-triazol-4-ium} hexachloridobismuthate(III) nitrate dihydrate ; _journal_coeditor_code LH5614 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m402 _journal_page_last m403 _journal_volume 69 _journal_year 2013 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 94.376 _cell_angle_beta 100.717 _cell_angle_gamma 92.167 _cell_length_a 8.8750 _cell_length_b 14.2860 _cell_length_c 16.6500 _exptl_crystal_F_000 1136.00 _reflns_d_resolution_high 0.7693 _cod_data_source_file lh5614Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' S92' _shelx_refln_list_code 4 _shelx_f_calc_maximum 312.66 _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 2 0 0 21155.87 21230.63 410.64 o 3 0 0 655.11 617.32 33.53 o 4 0 0 5957.78 5718.34 111.51 o 5 0 0 17971.87 19021.01 361.50 o 6 0 0 1510.14 1488.98 69.53 o 7 0 0 3645.72 3674.00 87.30 o 8 0 0 3564.10 3326.97 105.11 o 9 0 0 25.67 38.74 44.07 o 10 0 0 401.34 444.63 113.37 o 11 0 0 12.87 25.18 44.19 o -11 1 0 713.61 594.41 93.66 o -10 1 0 82.22 45.76 74.78 o -9 1 0 1843.51 1845.97 82.02 o -8 1 0 1225.93 1261.18 64.44 o -7 1 0 1724.77 1703.54 77.21 o -6 1 0 13401.33 13787.31 303.50 o -5 1 0 3458.96 3640.58 76.79 o -4 1 0 50567.86 51700.80 1973.06 o -3 1 0 7067.53 7085.84 129.19 o -2 1 0 19680.87 19754.31 356.37 o 2 1 0 19326.02 19642.57 344.86 o 3 1 0 6597.72 7534.63 136.83 o 4 1 0 2895.01 3187.59 74.66 o 5 1 0 469.17 457.01 22.67 o 6 1 0 7972.40 7795.74 151.39 o 7 1 0 6437.80 6583.71 149.18 o 8 1 0 1106.61 1059.85 53.18 o 9 1 0 1385.81 1450.23 84.03 o 10 1 0 48.02 43.69 37.85 o 11 1 0 1177.32 1111.30 126.66 o -11 2 0 53.18 81.82 45.56 o -10 2 0 1760.27 1566.84 83.49 o -9 2 0 409.37 426.16 54.16 o -8 2 0 5413.87 5480.49 257.56 o -7 2 0 2267.28 2435.12 70.38 o -6 2 0 1393.28 1357.43 81.84 o -5 2 0 30391.00 31311.45 1121.85 o -4 2 0 1971.33 1941.11 109.00 o -3 2 0 11157.58 12482.04 195.78 o -2 2 0 18911.46 18246.89 806.24 o -1 2 0 4299.35 4606.03 90.48 o 1 2 0 1036.03 957.58 27.68 o 2 2 0 33553.50 29334.41 591.82 o 3 2 0 22730.95 21795.22 365.98 o 4 2 0 952.73 1071.03 37.13 o 5 2 0 342.93 424.67 21.99 o 6 2 0 2802.05 2598.32 52.12 o 7 2 0 8637.56 8868.81 232.59 o 8 2 0 680.17 626.63 41.05 o 9 2 0 78.37 154.95 22.78 o 10 2 0 541.42 575.88 100.54 o 11 2 0 117.65 180.28 49.44 o -11 3 0 1032.25 942.61 79.75 o -10 3 0 22.01 -9.61 35.67 o -9 3 0 5946.55 5754.69 266.92 o -8 3 0 2215.35 1923.23 87.31 o -7 3 0 93.65 26.35 25.11 o -6 3 0 6894.41 7216.11 261.42 o -5 3 0 4.26 29.13 14.46 o -4 3 0 44752.72 46755.20 1782.76 o -3 3 0 6308.98 6515.88 190.69 o -2 3 0 7203.97 8047.41 154.11 o -1 3 0 12309.65 12906.65 273.43 o 0 3 0 1694.51 1728.19 46.56 o 1 3 0 4033.83 3572.37 89.52 o 2 3 0 7772.03 7498.08 229.20 o 3 3 0 16612.35 14995.19 285.39 o 4 3 0 6959.72 6808.61 139.76 o 5 3 0 397.18 443.28 37.83 o 6 3 0 2711.63 3096.38 69.74 o 7 3 0 443.55 450.37 35.47 o 8 3 0 4261.26 4187.49 209.22 o 9 3 0 1332.94 1297.86 85.20 o 10 3 0 17.81 25.93 52.48 o 11 3 0 1807.24 1813.73 124.84 o -11 4 0 137.37 131.94 68.24 o -10 4 0 3164.15 3321.80 190.43 o -9 4 0 138.06 160.11 51.30 o -8 4 0 4536.36 4005.17 214.52 o -7 4 0 2297.89 2149.55 111.40 o -6 4 0 381.07 421.03 19.44 o -5 4 0 8134.86 8365.26 165.42 o -4 4 0 4094.09 4654.19 105.06 o -3 4 0 7309.96 7400.97 402.00 o -2 4 0 18087.63 19594.22 370.23 o -1 4 0 549.37 437.20 16.30 o 0 4 0 36504.01 38843.87 878.36 o 1 4 0 3484.13 2588.09 63.75 o 2 4 0 11643.25 9624.42 226.88 o 3 4 0 24585.87 21798.77 505.03 o 4 4 0 744.89 684.72 22.33 o 5 4 0 1691.46 1764.94 46.43 o 6 4 0 157.22 211.74 37.82 o 7 4 0 5445.91 5503.79 129.57 o 8 4 0 867.51 909.60 61.41 o 9 4 0 1127.46 1054.68 72.23 o 10 4 0 3237.86 3145.08 151.25 o -11 5 0 1823.97 1936.78 242.98 o -10 5 0 108.89 93.76 70.09 o -9 5 0 3139.54 3150.27 138.83 o -8 5 0 1278.65 1416.09 68.68 o -7 5 0 4196.45 4217.42 93.89 o -6 5 0 6337.93 6617.05 151.08 o -5 5 0 930.56 1021.35 34.96 o -4 5 0 361.46 391.96 20.82 o -3 5 0 2373.88 2726.36 56.77 o -2 5 0 15945.34 17444.07 295.35 o -1 5 0 5429.01 5920.60 125.24 o 0 5 0 9.80 123.26 16.03 o 1 5 0 5022.39 4796.56 112.03 o 2 5 0 396.60 362.40 30.22 o 3 5 0 3792.29 3270.87 74.20 o 4 5 0 6648.72 6133.60 290.96 o 5 5 0 140.56 136.66 16.44 o 6 5 0 7175.55 6804.88 164.35 o 7 5 0 527.70 548.40 62.70 o 8 5 0 1578.89 1529.28 57.46 o 9 5 0 2151.04 2125.66 169.39 o 10 5 0 230.33 358.38 73.32 o -10 6 0 4463.87 4227.82 251.93 o -9 6 0 76.15 254.47 50.05 o -8 6 0 1459.11 1371.97 74.03 o -7 6 0 968.83 931.18 43.35 o -6 6 0 7856.74 7826.25 163.37 o -5 6 0 4542.52 4655.72 125.04 o -4 6 0 1187.84 1087.97 49.90 o -3 6 0 569.68 759.33 24.59 o -2 6 0 5836.82 6578.47 121.67 o -1 6 0 3153.48 3554.88 67.85 o 0 6 0 27786.38 27637.79 579.60 o 1 6 0 373.89 333.35 16.59 o 2 6 0 6122.41 5875.91 301.31 o 3 6 0 1405.69 1300.24 37.96 o 4 6 0 1354.46 1283.36 52.53 o 5 6 0 15851.66 14861.73 327.50 o 6 6 0 2951.08 2763.06 81.13 o 7 6 0 2721.76 2625.14 100.67 o 8 6 0 2329.17 2306.25 78.39 o 9 6 0 2823.10 3066.63 188.31 o 10 6 0 4397.17 4558.91 207.11 o -10 7 0 120.81 129.66 59.72 o -9 7 0 1280.78 1177.89 74.68 o -8 7 0 515.21 400.85 54.65 o -7 7 0 6237.30 6242.23 151.87 o -6 7 0 3932.64 3734.11 95.28 o -5 7 0 1825.28 1797.65 48.37 o -4 7 0 1912.56 1885.61 57.59 o -3 7 0 1578.96 1595.36 43.47 o -2 7 0 2411.34 2587.04 54.75 o -1 7 0 4248.70 4803.28 108.56 o 0 7 0 174.85 155.48 22.26 o 1 7 0 11453.82 10486.89 239.24 o 2 7 0 4600.98 3838.66 180.20 o 3 7 0 696.96 806.93 27.29 o 4 7 0 5489.61 4998.04 111.32 o 5 7 0 65.92 36.60 16.81 o 6 7 0 10009.58 9813.16 249.62 o 7 7 0 1790.96 1686.26 117.84 o 8 7 0 800.30 800.00 101.61 o 9 7 0 4100.08 4272.41 180.35 o 10 7 0 456.20 459.17 59.17 o -10 8 0 2419.65 2587.45 163.20 o -9 8 0 235.38 320.85 176.18 o -8 8 0 1366.61 1203.69 44.93 o -7 8 0 747.36 819.10 48.75 o -6 8 0 4777.69 4590.44 115.90 o -5 8 0 3499.43 3613.96 129.59 o -4 8 0 3019.68 2995.92 78.19 o -3 8 0 7011.48 7390.01 153.42 o -2 8 0 2714.15 2996.68 86.69 o -1 8 0 75.77 94.22 19.35 o 0 8 0 7126.93 7665.37 159.26 o 1 8 0 2513.45 2190.49 70.33 o 2 8 0 9369.98 7932.44 184.95 o 3 8 0 11684.87 9816.85 237.53 o 4 8 0 939.26 887.38 37.22 o 5 8 0 14484.81 13150.34 284.36 o 6 8 0 213.83 269.76 46.52 o 7 8 0 2060.38 1865.55 73.10 o 8 8 0 1028.63 1092.96 69.23 o 9 8 0 736.35 677.02 69.93 o -10 9 0 755.54 839.28 136.58 o -9 9 0 1890.37 1696.75 148.32 o -8 9 0 24.31 126.58 107.60 o -7 9 0 586.70 533.81 36.27 o -6 9 0 1355.65 1308.63 68.19 o -5 9 0 392.56 364.41 27.81 o -4 9 0 21495.02 20595.17 744.67 o -3 9 0 28.56 61.71 20.23 o -2 9 0 889.34 953.45 33.92 o -1 9 0 2826.34 3187.20 73.32 o 0 9 0 155.74 146.01 22.53 o 1 9 0 21064.20 20267.81 823.92 o 2 9 0 922.33 777.86 38.35 o 3 9 0 4491.02 4041.46 145.83 o 4 9 0 8235.26 6917.94 175.36 o 5 9 0 452.71 403.61 41.90 o 6 9 0 5333.97 5003.93 123.07 o 7 9 0 70.00 32.02 34.78 o 8 9 0 3368.81 3457.96 135.35 o 9 9 0 1209.94 1386.32 95.29 o -9 10 0 131.26 45.09 98.87 o -8 10 0 4458.95 4689.39 433.51 o -7 10 0 1817.73 1561.53 55.04 o -6 10 0 262.09 300.28 34.89 o -5 10 0 1535.92 1384.62 86.25 o -4 10 0 551.24 578.97 31.14 o -3 10 0 16216.46 16482.45 471.93 o -2 10 0 4068.38 4094.19 117.38 o -1 10 0 1121.44 1228.71 44.67 o 0 10 0 2413.13 2655.56 81.18 o 1 10 0 0.35 5.32 22.96 o 2 10 0 6323.76 5715.08 205.72 o 3 10 0 1525.02 1387.21 52.70 o 4 10 0 3961.79 3395.61 80.35 o 5 10 0 5310.44 4646.26 132.80 o 6 10 0 45.77 29.45 27.72 o 7 10 0 1521.25 1207.46 67.67 o 8 10 0 398.75 419.67 54.78 o 9 10 0 473.48 531.62 72.36 o -9 11 0 2889.25 2783.30 180.73 o -8 11 0 49.97 -16.15 63.21 o -7 11 0 1820.78 1801.43 70.63 o -6 11 0 1886.49 1939.49 72.35 o -5 11 0 22.22 -8.92 24.90 o -4 11 0 5180.92 5523.15 185.08 o -3 11 0 17.86 -2.63 21.64 o -2 11 0 10989.23 11127.83 254.11 o -1 11 0 7125.33 6983.86 210.35 o 0 11 0 619.03 699.26 32.93 o 1 11 0 5274.53 5213.26 129.46 o 2 11 0 19.04 25.65 18.83 o 3 11 0 7178.02 6154.11 382.84 o 4 11 0 2010.77 1721.06 56.26 o 5 11 0 287.10 330.23 36.79 o 6 11 0 1501.20 1337.88 54.98 o 7 11 0 296.61 342.42 46.36 o 8 11 0 2054.01 1995.40 94.45 o -9 12 0 1.46 47.09 94.22 o -8 12 0 3857.69 3709.54 603.45 o -7 12 0 2079.19 2006.50 235.91 o -6 12 0 555.03 477.92 40.60 o -5 12 0 4508.70 4156.26 136.64 o -4 12 0 10.32 4.04 63.74 o -3 12 0 7427.74 7422.34 267.39 o -2 12 0 790.02 760.83 34.25 o -1 12 0 12343.29 13061.08 611.62 o 0 12 0 12708.67 13170.21 500.40 o 1 12 0 415.22 356.19 41.34 o 2 12 0 692.36 668.18 42.90 o 3 12 0 55.14 105.84 31.73 o 4 12 0 5452.16 5148.45 124.45 o 5 12 0 1768.16 1611.33 60.48 o 6 12 0 704.08 718.65 44.01 o 7 12 0 1621.23 1373.00 97.42 o 8 12 0 770.84 746.17 86.10 o -8 13 0 869.89 854.74 94.41 o -7 13 0 5596.68 5384.24 265.89 o -6 13 0 2271.13 2217.69 275.72 o -5 13 0 1263.99 1214.33 106.06 o -4 13 0 2258.70 2318.97 93.76 o -3 13 0 1134.01 1000.00 49.23 o -2 13 0 5764.30 5498.15 269.16 o -1 13 0 3781.38 3783.75 106.79 o 0 13 0 2631.95 2577.83 138.97 o 1 13 0 2792.22 2842.70 211.52 o 2 13 0 298.34 280.90 44.35 o 3 13 0 1770.28 1650.52 66.06 o 4 13 0 803.23 664.86 39.16 o 5 13 0 522.21 478.39 38.07 o 6 13 0 1275.02 1265.93 81.17 o 7 13 0 228.58 296.87 60.12 o -7 14 0 980.09 1025.73 86.22 o -6 14 0 3894.40 3858.55 192.44 o -5 14 0 5883.45 6632.14 251.12 o -4 14 0 107.88 47.89 59.94 o -3 14 0 2414.99 2523.34 155.98 o -2 14 0 510.48 479.31 50.84 o -1 14 0 6564.78 6967.74 254.83 o 0 14 0 5264.44 5164.21 184.87 o 1 14 0 158.68 285.72 44.68 o 2 14 0 3455.77 3480.80 378.28 o 3 14 0 511.01 552.89 73.64 o 4 14 0 414.73 358.58 58.63 o 5 14 0 135.96 211.36 91.75 o 6 14 0 269.09 264.69 57.43 o -7 15 0 1354.64 1136.59 156.40 o -6 15 0 2097.62 2028.86 136.53 o -5 15 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107.33 o 6 -16 1 1231.06 1109.26 122.58 o -6 -15 1 4.75 5.57 72.43 o -5 -15 1 1316.32 1425.56 488.72 o -4 -15 1 115.80 197.75 116.68 o -3 -15 1 289.24 376.65 178.95 o -2 -15 1 2063.07 2424.01 296.69 o -1 -15 1 19.16 80.14 39.57 o 0 -15 1 2113.73 2550.41 156.46 o 1 -15 1 886.37 873.09 67.02 o 2 -15 1 1096.31 1244.06 85.29 o 3 -15 1 3034.40 3120.13 264.33 o 4 -15 1 100.73 -16.84 88.70 o 5 -15 1 3461.73 3165.95 212.27 o 6 -15 1 459.07 430.20 101.09 o 7 -15 1 936.17 1137.73 167.03 o -7 -14 1 63.80 37.48 99.34 o -6 -14 1 1676.59 1619.60 118.90 o -5 -14 1 102.18 68.91 90.95 o -4 -14 1 2463.85 2618.95 152.38 o -3 -14 1 2157.56 2245.33 223.70 o -2 -14 1 435.20 526.34 67.93 o -1 -14 1 2114.32 1752.15 235.40 o 0 -14 1 182.80 167.91 35.39 o 1 -14 1 6021.14 6090.54 274.64 o 2 -14 1 2985.21 3066.62 168.45 o 3 -14 1 1169.37 1152.22 64.90 o 4 -14 1 4138.80 3923.96 336.80 o 5 -14 1 786.13 902.69 77.57 o 6 -14 1 1830.34 1615.35 113.44 o 7 -14 1 664.55 780.70 100.30 o -7 -13 1 1208.07 1285.78 107.85 o 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