#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/27/2222721.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_2222721_Fobs loop_ _publ_author_name 'Cui, Li-Jing' 'Xu, Hai-Jun' 'Pang, Yi-Jie' _publ_section_title ; 2-(3-Pyridinio)benzimidazolium pentachloridobismuthate(III) monohydrate ; _journal_coeditor_code HK2717 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m852 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.775 _cell_angle_gamma 90.000 _cell_length_a 9.3297 _cell_length_b 13.3911 _cell_length_c 14.4765 _exptl_crystal_F_000 1128.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file hk2717Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' shelxl in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 493.31 _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+1/2, -z+1/2' '-x, -y, -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 134785.16 114971.02 3628.91 o 3 0 0 156516.11 137324.81 3798.90 o 4 0 0 107918.51 103640.07 3400.03 o 5 0 0 24164.08 26301.85 1040.67 o 6 0 0 36541.16 34781.22 2145.55 o 7 0 0 35595.43 40463.75 2986.48 o 8 0 0 9027.75 9784.71 1011.49 o 9 0 0 8082.24 8628.77 1802.93 o 10 0 0 6993.37 7855.35 1034.36 o 11 0 0 4532.20 5499.92 1238.87 o 2 1 0 646.08 606.37 32.15 o 3 1 0 531.66 554.44 44.43 o 4 1 0 1353.36 1215.16 67.97 o 5 1 0 754.33 780.67 67.72 o 6 1 0 664.51 672.92 82.17 o 7 1 0 573.97 399.77 174.01 o 8 1 0 0.92 314.33 154.50 o 9 1 0 0.84 264.67 260.56 o 10 1 0 231.55 245.31 190.88 o 11 1 0 94.46 265.80 245.98 o 0 2 0 10572.86 13183.28 633.68 o 1 2 0 14954.21 13019.75 334.76 o 2 2 0 5771.96 5893.58 183.78 o 3 2 0 9889.22 9568.83 317.94 o 4 2 0 5150.23 4889.81 161.96 o 5 2 0 1144.71 1076.59 138.42 o 6 2 0 658.31 744.01 95.31 o 7 2 0 1097.10 1159.20 176.97 o 8 2 0 479.12 563.83 178.52 o 9 2 0 366.85 627.64 244.75 o 10 2 0 691.97 966.20 266.71 o 11 2 0 383.41 347.59 232.13 o 1 3 0 3495.32 3669.78 93.43 o 2 3 0 1806.46 2046.50 82.70 o 3 3 0 20.17 164.31 51.93 o 4 3 0 68.01 149.04 49.15 o 5 3 0 150.91 114.77 52.83 o 6 3 0 38.80 135.92 103.68 o 7 3 0 214.37 80.51 84.30 o 8 3 0 57.01 -185.05 185.05 o 9 3 0 208.14 402.54 190.27 o 10 3 0 65.96 448.47 245.75 o 11 3 0 1.55 428.16 349.95 o 0 4 0 243355.48 172358.27 5580.69 o 1 4 0 3997.74 4677.55 156.80 o 2 4 0 8808.25 8956.08 242.66 o 3 4 0 24138.03 23283.39 616.02 o 4 4 0 22875.99 24494.43 733.78 o 5 4 0 2634.14 2417.69 150.01 o 6 4 0 9164.82 8918.90 380.25 o 7 4 0 11383.01 11664.52 511.33 o 8 4 0 1865.10 2182.38 295.91 o 9 4 0 1921.65 1967.74 318.90 o 10 4 0 1497.24 1738.59 355.64 o 11 4 0 845.34 1366.30 363.53 o 1 5 0 104.14 204.47 58.16 o 2 5 0 410.51 521.59 79.10 o 3 5 0 1837.12 1619.49 103.08 o 4 5 0 759.02 831.64 93.07 o 5 5 0 750.88 679.43 104.82 o 6 5 0 932.36 814.76 121.26 o 7 5 0 60.54 117.54 117.93 o 8 5 0 138.64 134.58 128.12 o 9 5 0 7.31 365.92 335.90 o 10 5 0 1.07 156.67 187.12 o 11 5 0 13.21 5.94 172.22 o 0 6 0 35577.86 11371.43 467.75 o 1 6 0 51743.93 41927.39 2275.67 o 2 6 0 28732.76 26185.51 1325.86 o 3 6 0 55239.48 55141.51 1694.45 o 4 6 0 45225.11 46409.56 1581.81 o 5 6 0 25786.72 27119.48 1047.53 o 6 6 0 20623.04 21313.97 890.04 o 7 6 0 22702.68 23662.28 1056.44 o 8 6 0 12159.79 12652.92 792.59 o 9 6 0 7444.60 8198.05 755.55 o 10 6 0 7469.47 7852.50 810.51 o 11 6 0 3581.28 3760.07 587.45 o 1 7 0 3420.12 3252.01 277.88 o 2 7 0 13.82 59.01 47.93 o 3 7 0 1192.64 1164.74 110.32 o 4 7 0 897.12 1076.67 130.44 o 5 7 0 13.89 90.67 141.47 o 6 7 0 93.75 268.05 121.69 o 7 7 0 487.76 711.68 144.43 o 8 7 0 6.78 -64.24 120.73 o 9 7 0 104.69 112.41 195.13 o 10 7 0 61.49 88.68 193.83 o 0 8 0 23056.74 25397.56 3447.83 o 1 8 0 3774.92 3643.24 268.64 o 2 8 0 248.00 428.52 90.45 o 3 8 0 366.83 408.94 87.43 o 4 8 0 257.04 558.67 147.28 o 5 8 0 1456.31 1430.36 186.79 o 6 8 0 346.38 145.53 109.08 o 7 8 0 71.61 -69.47 98.91 o 8 8 0 736.26 717.95 203.64 o 9 8 0 239.37 547.05 245.25 o 10 8 0 185.73 275.19 304.85 o 1 9 0 397.46 617.49 148.33 o 2 9 0 35.06 136.95 99.46 o 3 9 0 77.89 230.26 80.25 o 4 9 0 78.80 9.15 84.77 o 5 9 0 16.41 123.87 126.21 o 6 9 0 514.96 715.17 162.12 o 7 9 0 83.10 89.33 133.51 o 8 9 0 11.29 -27.21 116.71 o 9 9 0 274.90 276.11 277.71 o 10 9 0 76.21 -47.92 215.63 o 0 10 0 7468.64 12640.67 2564.25 o 1 10 0 14263.10 11233.53 809.21 o 2 10 0 4602.23 6110.55 1154.97 o 3 10 0 12341.16 10724.30 957.40 o 4 10 0 9097.16 8958.77 546.80 o 5 10 0 4732.61 4435.16 312.63 o 6 10 0 3298.76 3401.82 382.26 o 7 10 0 5099.49 5364.56 474.16 o 8 10 0 2236.05 1684.15 306.45 o 9 10 0 1251.31 1849.78 442.67 o 1 11 0 158.48 134.24 227.10 o 2 11 0 458.64 592.20 214.44 o 3 11 0 11.34 165.52 272.84 o 4 11 0 145.80 295.96 186.03 o 5 11 0 556.58 451.79 150.84 o 6 11 0 40.85 23.66 114.91 o 7 11 0 22.41 203.15 168.49 o 8 11 0 41.30 -234.17 243.25 o 9 11 0 15.93 88.42 292.63 o 0 12 0 3031.58 2989.94 555.41 o 1 12 0 14754.90 16351.32 1254.70 o 2 12 0 6111.89 6489.16 602.38 o 3 12 0 7059.06 7314.00 661.06 o 4 12 0 5148.06 5962.96 587.20 o 5 12 0 6648.39 7460.27 767.87 o 6 12 0 5050.72 5216.54 578.62 o 7 12 0 3533.24 3528.33 522.30 o 8 12 0 2989.37 3686.61 1110.83 o 1 13 0 5.79 83.57 167.99 o 2 13 0 480.06 519.38 236.90 o 3 13 0 544.29 257.97 192.41 o 4 13 0 137.53 232.32 194.56 o 5 13 0 184.99 216.41 191.38 o 6 13 0 411.91 322.47 229.37 o 7 13 0 68.63 229.59 230.97 o 0 14 0 184.04 -150.41 276.89 o 1 14 0 303.34 492.89 316.84 o 2 14 0 331.25 497.52 256.88 o 3 14 0 65.86 345.77 250.57 o 4 14 0 2.05 248.42 219.99 o 5 14 0 1.73 690.85 387.90 o 6 14 0 20.20 10.45 188.57 o 7 14 0 91.55 33.90 288.98 o 1 15 0 83.53 45.99 260.73 o 2 15 0 4.67 -122.18 225.41 o 3 15 0 172.40 252.71 251.91 o 4 15 0 50.22 134.44 217.63 o 5 15 0 2.51 461.82 303.81 o 6 15 0 34.70 -269.49 313.29 o 0 16 0 1948.57 1071.79 523.81 o 1 16 0 3711.76 5032.94 670.97 o 2 16 0 1825.48 2405.82 590.48 o 3 16 0 2481.04 2754.95 624.57 o 4 16 0 1602.70 2056.85 566.47 o 1 17 0 1.02 17.73 416.42 o 2 17 0 9.32 117.81 446.88 o -11 1 1 1344.40 1718.45 460.29 o -10 1 1 2602.20 3217.51 445.79 o -9 1 1 2638.45 2963.19 378.89 o -8 1 1 4703.28 5306.68 473.92 o -7 1 1 15910.23 16088.95 1067.06 o -6 1 1 13323.05 11715.90 342.24 o -5 1 1 24060.59 23835.88 968.08 o -4 1 1 38258.34 35724.54 1054.17 o -3 1 1 85762.80 78542.05 2641.27 o -2 1 1 39638.93 36775.52 963.81 o 1 1 1 40265.55 40937.00 677.64 o 2 1 1 6869.33 7130.65 363.17 o 3 1 1 27547.67 29141.12 1046.43 o 4 1 1 14934.21 15248.74 566.07 o 5 1 1 4276.45 4360.54 173.07 o 6 1 1 4532.01 4008.70 203.42 o 7 1 1 11978.86 11841.71 492.77 o 8 1 1 2888.61 3154.34 330.60 o 9 1 1 1016.13 1043.69 239.58 o 10 1 1 4818.56 5241.83 567.87 o 11 1 1 1548.91 1508.94 519.13 o -11 2 1 2218.61 2855.24 548.94 o -10 2 1 4479.04 4193.07 517.55 o -9 2 1 1043.03 1662.86 302.50 o -8 2 1 7245.65 7669.42 595.05 o -7 2 1 19722.23 19651.57 1081.87 o -6 2 1 7756.37 6969.79 231.57 o -5 2 1 7820.16 8413.54 246.16 o -4 2 1 28842.55 28677.02 660.90 o -3 2 1 49211.65 48239.82 1051.01 o -2 2 1 16829.59 18128.79 584.73 o -1 2 1 37141.94 33589.59 1132.36 o 0 2 1 21861.55 17487.30 646.31 o 1 2 1 57209.85 58280.50 1418.56 o 2 2 1 1357.90 1359.85 70.89 o 3 2 1 5356.40 5320.71 164.15 o 4 2 1 25317.12 25463.55 684.17 o 5 2 1 5707.32 5448.01 216.82 o 6 2 1 5025.13 4368.55 213.29 o 7 2 1 7484.25 6752.64 308.25 o 8 2 1 2821.32 2783.93 316.58 o 9 2 1 2585.73 3075.14 468.13 o 10 2 1 2755.09 2975.90 480.00 o 11 2 1 2030.65 2655.05 452.79 o -11 3 1 138.15 -154.57 358.74 o -10 3 1 123.96 445.27 223.92 o -9 3 1 6.34 83.57 145.08 o -8 3 1 48.65 140.24 151.08 o -7 3 1 333.16 317.36 112.48 o -6 3 1 669.76 563.60 88.38 o -5 3 1 165.86 292.64 56.85 o -4 3 1 42.35 76.59 40.60 o -3 3 1 5303.49 5493.77 180.44 o -2 3 1 219.69 198.29 37.36 o -1 3 1 4291.14 4006.05 138.06 o 0 3 1 53.51 333.15 62.90 o 1 3 1 10884.60 10663.61 328.26 o 2 3 1 1298.75 1288.23 75.76 o 3 3 1 11054.59 10883.81 354.21 o 4 3 1 3210.90 3180.78 149.96 o 5 3 1 118.75 159.78 62.01 o 6 3 1 87.73 13.97 59.26 o 7 3 1 254.31 464.96 128.84 o 8 3 1 336.82 502.08 126.62 o 9 3 1 724.13 412.39 202.79 o 10 3 1 105.75 790.13 258.07 o 11 3 1 83.68 -273.48 273.48 o -11 4 1 1626.14 2443.42 526.57 o -10 4 1 1868.51 4029.36 912.77 o -9 4 1 1478.33 1590.24 308.66 o -8 4 1 2563.74 2539.89 321.47 o -7 4 1 6451.48 6073.22 290.45 o -6 4 1 6381.06 6028.75 277.94 o -5 4 1 7620.07 7529.38 311.30 o -4 4 1 23781.31 24715.18 723.37 o -3 4 1 24018.35 24823.30 677.67 o -2 4 1 14517.71 14695.65 403.23 o -1 4 1 19935.80 19321.03 459.81 o 0 4 1 59708.10 57747.69 1722.27 o 1 4 1 24559.08 25432.97 663.85 o 2 4 1 28577.37 28457.35 703.85 o 3 4 1 28691.94 26411.03 780.93 o 4 4 1 11103.32 11822.02 398.18 o 5 4 1 6654.10 6498.28 313.73 o 6 4 1 8473.63 7864.12 359.77 o 7 4 1 4869.45 4862.02 313.22 o 8 4 1 3395.33 3507.12 342.20 o 9 4 1 3090.91 3225.25 389.24 o 10 4 1 1976.05 2151.64 383.01 o 11 4 1 813.33 1239.62 345.66 o -11 5 1 1915.55 2213.05 544.65 o -10 5 1 3272.95 3291.58 481.55 o -9 5 1 3124.16 3291.04 415.40 o -8 5 1 3950.64 4097.49 416.53 o -7 5 1 12295.59 12520.36 549.48 o -6 5 1 8942.78 8353.83 375.11 o -5 5 1 9964.92 10802.29 428.06 o -4 5 1 16941.31 17230.88 569.26 o -3 5 1 32050.29 35342.68 1022.40 o -2 5 1 16721.92 16377.88 680.53 o -1 5 1 38608.53 34465.99 1113.72 o 0 5 1 54337.87 52472.88 2190.64 o 1 5 1 48959.11 52836.61 2116.18 o 2 5 1 27350.19 27906.04 746.22 o 3 5 1 42544.06 45782.91 1380.19 o 4 5 1 26630.27 28547.01 978.33 o 5 5 1 11181.43 11264.36 512.24 o 6 5 1 9360.64 8964.35 432.75 o 7 5 1 13913.96 13676.81 632.19 o 8 5 1 2974.67 2688.56 280.67 o 9 5 1 787.38 716.81 227.01 o 10 5 1 3269.48 2756.19 417.77 o 11 5 1 1328.98 1553.68 396.95 o -11 6 1 397.52 -4.60 194.52 o -10 6 1 1130.93 1472.70 330.79 o -9 6 1 119.21 647.09 279.39 o -8 6 1 1668.98 1882.51 291.60 o -7 6 1 4887.22 4901.17 370.21 o -6 6 1 1809.98 1771.60 182.38 o -5 6 1 1231.81 1242.27 137.00 o -4 6 1 3835.22 3624.30 204.20 o -3 6 1 5983.13 5546.63 270.14 o -2 6 1 61.23 126.70 47.10 o -1 6 1 245.16 316.21 59.97 o 0 6 1 40.10 5.10 72.62 o 1 6 1 5773.17 5578.78 276.77 o 2 6 1 756.47 831.05 77.25 o 3 6 1 33.83 125.74 88.93 o 4 6 1 4125.48 3852.73 218.16 o 5 6 1 281.42 468.79 108.91 o 6 6 1 301.97 373.96 112.96 o 7 6 1 1573.01 1932.40 204.38 o 8 6 1 506.02 512.11 162.05 o 9 6 1 263.33 178.26 168.33 o 10 6 1 275.57 130.70 197.86 o -10 7 1 1408.84 1449.38 355.25 o -9 7 1 2153.28 2297.01 363.44 o -8 7 1 1514.45 1262.36 191.06 o -7 7 1 1704.36 1494.21 162.89 o -6 7 1 5250.26 5109.31 331.72 o -5 7 1 760.60 1176.62 146.41 o -4 7 1 2896.57 2617.55 175.05 o -3 7 1 1471.08 1511.07 116.56 o -2 7 1 4428.54 4145.15 252.94 o -1 7 1 1600.49 1833.75 181.57 o 0 7 1 12467.00 12412.31 651.80 o 1 7 1 4203.71 4590.10 248.38 o 2 7 1 9534.48 8672.96 425.20 o 3 7 1 5009.14 4915.13 234.02 o 4 7 1 7452.31 7164.42 493.42 o 5 7 1 5147.60 5014.83 311.48 o 6 7 1 5430.51 5080.16 324.78 o 7 7 1 2447.96 2753.88 264.40 o 8 7 1 2415.38 2589.66 263.35 o 9 7 1 1832.63 1905.91 341.78 o 10 7 1 355.90 216.55 232.18 o -10 8 1 1321.16 1344.43 375.23 o -9 8 1 1065.43 1446.86 320.45 o -8 8 1 1904.03 1984.93 264.63 o -7 8 1 5429.94 5198.61 441.17 o -6 8 1 4331.23 4281.13 475.11 o -5 8 1 2949.59 2626.73 238.70 o -4 8 1 10453.12 9576.72 438.45 o -3 8 1 7778.40 7181.33 467.72 o -2 8 1 2498.42 2207.15 138.17 o -1 8 1 3098.70 3202.37 394.59 o 0 8 1 19408.45 17696.75 1300.59 o 1 8 1 4839.62 5221.27 264.04 o 2 8 1 10482.66 9104.53 452.68 o 3 8 1 16295.88 13609.72 629.86 o 4 8 1 8460.57 8491.77 409.37 o 5 8 1 6395.78 6399.97 379.71 o 6 8 1 9288.18 8927.34 529.82 o 7 8 1 4842.64 4933.82 384.86 o 8 8 1 3462.16 3357.66 382.88 o 9 8 1 2846.28 2577.93 420.10 o 10 8 1 1620.14 1426.19 365.82 o -10 9 1 229.09 -197.41 253.31 o -9 9 1 199.67 159.71 208.68 o -8 9 1 309.48 344.12 180.81 o -7 9 1 2108.12 1896.31 244.45 o -6 9 1 1027.77 938.44 159.70 o -5 9 1 1083.70 1065.99 154.19 o -4 9 1 2463.72 1930.22 178.40 o -3 9 1 2630.27 3033.28 210.20 o -2 9 1 497.71 666.32 165.25 o -1 9 1 2859.47 2436.63 285.22 o 0 9 1 3735.03 2752.82 286.69 o 1 9 1 738.99 1008.22 195.76 o 2 9 1 277.15 344.54 111.12 o 3 9 1 827.54 1058.72 165.79 o 4 9 1 188.95 211.43 108.47 o 5 9 1 24.89 46.71 147.68 o 6 9 1 76.58 157.00 129.97 o 7 9 1 911.11 1092.48 227.99 o 8 9 1 18.83 25.77 152.00 o 9 9 1 49.31 325.39 212.19 o -9 10 1 1451.71 1350.10 417.42 o -8 10 1 1460.41 1524.84 302.81 o -7 10 1 1560.36 1437.01 236.13 o -6 10 1 2075.57 1793.08 223.82 o -5 10 1 2928.27 2515.50 234.43 o -4 10 1 2722.59 2917.03 334.32 o -3 10 1 1612.51 1493.60 176.57 o -2 10 1 4286.55 4352.50 596.14 o -1 10 1 5539.62 5125.73 443.58 o 0 10 1 5465.94 5864.53 914.89 o 1 10 1 1416.15 1549.62 238.34 o 2 10 1 8685.23 9518.19 736.74 o 3 10 1 7771.85 8686.74 546.26 o 4 10 1 3579.98 3885.33 345.64 o 5 10 1 6584.34 6788.78 521.70 o 6 10 1 5580.01 5766.40 515.97 o 7 10 1 2201.15 2094.92 266.55 o 8 10 1 1464.97 1579.42 306.08 o 9 10 1 1163.87 1028.17 381.82 o -9 11 1 2160.28 1789.49 579.77 o -8 11 1 2015.63 2650.06 727.30 o -7 11 1 2759.68 3186.02 396.09 o -6 11 1 5984.43 5888.86 523.27 o -5 11 1 2456.62 2485.11 278.57 o -4 11 1 6291.22 5340.58 498.40 o -3 11 1 6024.40 6005.16 533.61 o -2 11 1 7461.86 8401.88 707.02 o -1 11 1 3821.70 4551.56 490.16 o 0 11 1 10214.71 10327.06 923.21 o 1 11 1 5168.91 5469.00 783.79 o 2 11 1 7010.51 6327.60 567.32 o 3 11 1 6055.24 5936.40 648.00 o 4 11 1 7502.89 7271.30 538.81 o 5 11 1 3974.30 4299.52 420.04 o 6 11 1 4826.13 4760.53 477.67 o 7 11 1 3296.25 3341.44 366.65 o 8 11 1 2672.09 1865.41 405.79 o 9 11 1 2114.91 1788.33 552.88 o -8 12 1 78.27 -63.14 283.11 o -7 12 1 634.88 556.42 253.57 o -6 12 1 538.16 695.56 239.72 o -5 12 1 189.65 364.88 186.70 o -4 12 1 2246.86 2376.05 363.96 o -3 12 1 2678.65 2724.31 391.93 o -2 12 1 1917.21 1856.02 349.80 o -1 12 1 1959.64 1870.15 324.16 o 0 12 1 9040.20 7697.92 667.68 o 1 12 1 1771.03 3070.20 399.79 o 2 12 1 3196.11 2462.51 375.44 o 3 12 1 3574.22 3491.64 581.23 o 4 12 1 1548.61 1797.36 505.37 o 5 12 1 743.71 1144.90 277.24 o 6 12 1 1371.72 1532.55 384.93 o 7 12 1 374.53 322.02 219.53 o 8 12 1 444.86 699.03 679.42 o -7 13 1 108.56 249.34 415.48 o -6 13 1 572.91 933.95 302.62 o -5 13 1 612.27 637.54 256.84 o -4 13 1 263.21 648.87 261.95 o -3 13 1 745.79 447.91 396.92 o -2 13 1 1240.65 1499.12 313.10 o -1 13 1 320.40 91.53 258.40 o 0 13 1 360.94 706.98 261.85 o 1 13 1 1398.84 1196.11 292.89 o 2 13 1 522.82 1171.96 267.44 o 3 13 1 589.47 494.05 227.76 o 4 13 1 812.04 1027.70 422.73 o 5 13 1 481.95 456.10 282.71 o 6 13 1 413.40 691.50 256.04 o 7 13 1 101.98 -19.20 197.27 o -7 14 1 534.56 450.50 390.84 o -6 14 1 381.83 40.44 240.77 o -5 14 1 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