#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:03:39 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180951 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/31/2203105.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_2203105_Fobs loop_ _publ_author_name 'Stibrany, Robert T.' 'Schugar, Harvey J.' 'Potenza, Joseph A.' _publ_section_title ; 1,3-Diethylbenzimidazolium iodide ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o28 _journal_page_last o30 _journal_volume 60 _journal_year 2004 _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 90.212 _cell_angle_gamma 90.000 _cell_length_a 11.2578 _cell_length_b 14.6014 _cell_length_c 15.1903 _exptl_crystal_F_000 1184.00 _reflns_d_resolution_high 0.8404 _cod_data_source_file om6199Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' har5m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 421.31 _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 1 0 0 23.57 4.18 4.18 o 2 0 0 37326.64 41344.54 1342.72 o 3 0 0 911.42 851.99 45.94 o 4 0 0 48924.05 55018.04 1232.23 o 5 0 0 95.60 57.82 22.40 o 6 0 0 8028.36 8898.44 177.49 o 7 0 0 117.85 78.55 22.50 o 8 0 0 253.72 286.61 28.08 o 9 0 0 3.66 27.01 22.93 o 10 0 0 1269.45 1026.59 116.46 o 11 0 0 81.94 131.24 62.65 o 12 0 0 670.37 607.47 55.88 o 13 0 0 10.90 43.85 54.29 o 1 1 0 1642.86 0.00 6.26 o 2 1 0 14651.60 16114.42 258.10 o 3 1 0 7441.06 8434.92 165.44 o 4 1 0 35868.39 37800.84 703.39 o 5 1 0 519.68 529.78 27.90 o 6 1 0 28205.12 30129.21 424.93 o 7 1 0 152.20 154.09 16.25 o 8 1 0 14479.41 14413.69 199.82 o 9 1 0 362.88 346.05 22.19 o 10 1 0 3874.04 3977.12 120.63 o 11 1 0 1.33 -2.05 23.20 o 12 1 0 880.00 933.88 52.10 o 13 1 0 118.91 145.35 41.27 o 0 2 0 34778.59 43835.77 1422.07 o 1 2 0 878.55 842.70 26.46 o 2 2 0 64191.68 71941.53 1293.11 o 3 2 0 4069.70 4582.68 82.41 o 4 2 0 44203.21 49775.77 921.80 o 5 2 0 860.94 937.74 30.74 o 6 2 0 5316.50 5566.95 82.92 o 7 2 0 420.61 326.80 27.88 o 8 2 0 93.52 111.51 18.82 o 9 2 0 1.82 7.26 15.35 o 10 2 0 87.57 54.90 18.82 o 11 2 0 7.97 -2.39 23.48 o 12 2 0 331.35 357.44 78.83 o 13 2 0 6.27 63.79 32.38 o 1 3 0 1096.13 1154.06 24.90 o 2 3 0 48351.11 53613.45 966.77 o 3 3 0 5143.01 5345.21 83.72 o 4 3 0 17556.97 18385.54 266.13 o 5 3 0 0.10 9.17 14.22 o 6 3 0 16769.78 16932.78 224.01 o 7 3 0 72.19 29.06 15.81 o 8 3 0 12353.91 12099.35 168.68 o 9 3 0 40.17 23.86 17.28 o 10 3 0 2745.54 2760.46 85.92 o 11 3 0 175.29 223.21 28.28 o 12 3 0 486.09 540.44 49.94 o 13 3 0 6.14 -17.51 32.38 o 0 4 0 116331.83 133427.98 2956.30 o 1 4 0 24.11 67.34 16.86 o 2 4 0 82398.07 90906.52 1405.31 o 4 4 0 23924.42 26324.01 377.14 o 5 4 0 2454.47 2345.75 47.57 o 6 4 0 4005.45 4059.03 65.91 o 7 4 0 266.79 260.43 18.25 o 8 4 0 6.82 -7.11 14.15 o 9 4 0 88.25 79.44 17.04 o 10 4 0 120.70 128.94 19.87 o 11 4 0 64.70 92.68 25.22 o 12 4 0 498.25 447.56 46.07 o 13 4 0 1.02 18.18 35.07 o 1 5 0 2010.17 1919.23 43.27 o 2 5 0 7214.42 7253.52 112.84 o 3 5 0 1179.79 1215.03 28.16 o 5 5 0 5994.40 6495.90 105.91 o 6 5 0 20860.94 21444.96 260.19 o 7 5 0 247.45 264.14 16.43 o 8 5 0 5498.35 5298.62 85.90 o 9 5 0 28.53 9.86 16.57 o 10 5 0 2713.30 2608.00 59.61 o 11 5 0 106.28 56.89 24.70 o 12 5 0 199.21 187.44 35.97 o 0 6 0 37089.40 40799.97 738.70 o 1 6 0 105.25 103.74 13.13 o 2 6 0 48525.91 53487.73 741.46 o 3 6 0 174.63 139.61 13.88 o 4 6 0 3956.23 3612.26 64.70 o 5 6 0 45.53 -1.60 15.02 o 6 6 0 3385.89 3114.53 49.63 o 7 6 0 2376.29 2154.34 38.03 o 8 6 0 180.05 207.27 18.91 o 9 6 0 184.52 185.37 19.75 o 10 6 0 417.28 406.87 34.21 o 11 6 0 14.49 14.12 26.11 o 12 6 0 298.32 246.89 37.46 o 1 7 0 6171.99 6350.47 90.06 o 2 7 0 3580.35 3449.14 54.64 o 3 7 0 423.45 331.77 16.43 o 4 7 0 6014.79 6140.17 100.96 o 5 7 0 543.96 588.61 19.87 o 6 7 0 6227.88 5824.32 89.33 o 7 7 0 352.63 282.90 17.39 o 8 7 0 1462.47 1441.95 42.38 o 9 7 0 1.00 -21.38 21.38 o 10 7 0 1432.04 1359.44 109.26 o 11 7 0 63.42 55.90 38.05 o 12 7 0 296.19 306.15 80.40 o 0 8 0 10956.39 11434.85 267.25 o 1 8 0 688.11 704.37 26.61 o 2 8 0 11724.06 12153.21 207.01 o 3 8 0 749.47 592.52 45.41 o 4 8 0 3245.92 3341.32 68.80 o 5 8 0 2906.32 2648.01 53.47 o 6 8 0 965.10 844.99 29.60 o 7 8 0 1272.05 1108.93 35.15 o 8 8 0 164.51 139.35 20.41 o 9 8 0 604.19 596.02 40.14 o 10 8 0 46.59 45.55 35.50 o 11 8 0 149.79 161.28 44.90 o 1 9 0 5185.74 5329.07 98.66 o 2 9 0 2454.63 2636.71 61.69 o 3 9 0 4410.95 4446.41 85.16 o 4 9 0 2258.17 1978.42 49.44 o 5 9 0 1756.05 1634.76 45.52 o 6 9 0 2908.20 2790.23 84.80 o 7 9 0 116.47 122.75 20.16 o 8 9 0 2642.68 2408.80 73.62 o 9 9 0 7.30 3.46 27.26 o 10 9 0 353.98 331.63 56.38 o 11 9 0 60.69 63.92 53.25 o 0 10 0 10159.78 10232.54 247.30 o 1 10 0 217.32 211.87 19.81 o 2 10 0 2733.33 2795.33 62.62 o 3 10 0 1255.51 1119.17 40.99 o 4 10 0 2243.59 2159.22 53.93 o 5 10 0 2435.05 2195.37 68.42 o 6 10 0 73.27 60.61 19.33 o 7 10 0 1176.19 1156.49 48.10 o 8 10 0 0.32 7.83 26.10 o 9 10 0 329.46 403.03 64.73 o 10 10 0 40.06 -25.06 41.76 o 1 11 0 4414.97 4443.47 89.27 o 2 11 0 1130.60 1008.87 50.51 o 3 11 0 3777.97 3764.07 90.21 o 4 11 0 684.26 692.67 30.68 o 5 11 0 572.70 597.57 34.92 o 6 11 0 646.55 484.83 33.71 o 7 11 0 209.02 239.07 30.09 o 8 11 0 204.29 164.52 43.70 o 9 11 0 43.61 50.43 60.56 o 10 11 0 78.52 54.29 54.29 o 0 12 0 1897.59 1900.73 73.08 o 1 12 0 69.14 102.65 21.01 o 2 12 0 52.71 35.64 25.13 o 3 12 0 413.11 379.55 25.48 o 4 12 0 152.72 183.32 25.70 o 5 12 0 2195.20 2158.63 66.92 o 6 12 0 73.22 80.52 24.90 o 7 12 0 1005.47 1092.83 49.68 o 8 12 0 0.43 -18.96 40.72 o 9 12 0 282.94 281.99 39.11 o 1 13 0 3356.53 3558.78 79.61 o 2 13 0 101.16 124.04 41.76 o 3 13 0 2762.35 2757.89 169.96 o 4 13 0 119.26 102.44 32.46 o 5 13 0 702.36 713.85 70.46 o 6 13 0 203.40 193.51 30.68 o 7 13 0 26.75 53.79 33.58 o 8 13 0 197.81 163.70 35.61 o 0 14 0 556.17 657.95 47.84 o 1 14 0 344.57 393.20 49.07 o 2 14 0 290.11 302.56 40.11 o 3 14 0 628.10 687.94 50.93 o 4 14 0 51.71 42.23 23.94 o 5 14 0 888.39 970.07 48.01 o 6 14 0 0.04 3.72 44.90 o 7 14 0 497.24 554.49 47.18 o 1 15 0 2226.50 1967.10 116.94 o 2 15 0 8.01 14.15 36.15 o 3 15 0 1174.05 1218.36 66.45 o 4 15 0 57.81 42.04 38.94 o 5 15 0 465.52 455.97 43.09 o 6 15 0 57.25 78.76 30.07 o 0 16 0 1.40 18.79 54.29 o 1 16 0 25.85 62.65 50.12 o 2 16 0 0.47 39.68 54.29 o 3 16 0 197.69 275.64 62.65 o 4 16 0 4.33 87.70 56.38 o 5 16 0 313.37 336.20 50.12 o 1 17 0 809.88 989.81 93.97 o 2 17 0 24.80 79.35 58.47 o -13 1 1 24.51 -1.36 31.72 o -12 1 1 28.03 56.98 36.15 o -11 1 1 2.87 15.77 23.68 o -10 1 1 82.09 66.54 18.77 o -9 1 1 155.53 184.18 19.61 o -8 1 1 100.40 106.89 17.34 o -7 1 1 469.04 407.82 21.65 o -6 1 1 124.33 95.98 17.14 o -5 1 1 134.13 124.76 18.79 o -4 1 1 41.28 26.07 15.58 o -3 1 1 38731.75 45028.29 830.67 o -2 1 1 894.75 912.38 21.61 o 0 1 1 0.10 4.18 6.26 o 1 1 1 20373.77 14285.47 467.76 o 2 1 1 675.93 733.57 24.26 o 3 1 1 107.61 84.63 16.01 o 4 1 1 92.46 66.99 17.14 o 5 1 1 5.93 -17.16 17.16 o 6 1 1 128.11 132.16 17.75 o 7 1 1 278.42 317.24 19.36 o 8 1 1 4.32 10.40 16.13 o 9 1 1 643.16 597.13 25.85 o 10 1 1 10.10 6.28 18.32 o 11 1 1 62.93 63.45 25.62 o 12 1 1 53.79 74.43 29.71 o 13 1 1 17.38 -1.75 36.15 o -13 2 1 23.70 18.55 31.72 o -12 2 1 40.16 57.43 53.25 o -11 2 1 47.60 82.63 23.63 o -10 2 1 20.15 6.69 18.25 o -9 2 1 124.38 119.93 19.51 o -8 2 1 9.69 -14.82 14.82 o -7 2 1 610.62 540.59 24.31 o -6 2 1 93.18 81.35 16.90 o -5 2 1 32.79 9.18 13.40 o -4 2 1 844.50 799.41 26.83 o -3 2 1 41.44 66.35 18.08 o -1 2 1 681.09 680.30 15.61 o 0 2 1 752.14 858.26 37.59 o 1 2 1 62.65 75.69 24.73 o 2 2 1 3802.52 4088.66 71.86 o 3 2 1 6036.71 6897.02 138.92 o 4 2 1 1846.75 2008.81 44.23 o 5 2 1 967.48 873.09 28.64 o 6 2 1 1127.67 1136.40 30.20 o 7 2 1 603.14 617.78 25.77 o 8 2 1 24.59 31.61 15.55 o 9 2 1 168.83 160.23 19.97 o 10 2 1 7.89 5.88 22.26 o 11 2 1 95.06 162.02 27.50 o 12 2 1 9.45 11.99 27.39 o 13 2 1 10.91 -24.04 31.72 o -13 3 1 11.56 10.13 48.03 o -12 3 1 21.22 5.22 33.96 o -11 3 1 24.96 6.65 21.81 o -10 3 1 150.41 170.91 23.48 o -9 3 1 5.91 -14.07 14.07 o -8 3 1 413.70 355.68 20.33 o -7 3 1 339.64 358.90 21.22 o -6 3 1 1696.55 1654.33 36.96 o -5 3 1 24.13 13.97 13.47 o -4 3 1 1558.10 1475.02 32.20 o -3 3 1 37.75 19.21 10.73 o -2 3 1 3283.16 3484.47 63.15 o -1 3 1 9949.70 11383.22 216.11 o 0 3 1 928.66 896.72 22.08 o 2 3 1 1925.77 1907.68 87.68 o 3 3 1 8286.21 8661.59 129.77 o 4 3 1 871.45 890.22 24.32 o 5 3 1 1149.02 1304.30 36.78 o 6 3 1 1489.48 1340.79 31.99 o 7 3 1 773.60 836.98 29.83 o 8 3 1 292.26 296.68 20.62 o 9 3 1 5.94 5.42 16.24 o 10 3 1 214.71 185.47 21.75 o 11 3 1 0.67 25.92 33.46 o 12 3 1 6.41 27.75 29.22 o 13 3 1 19.95 2.61 32.38 o -13 4 1 6.54 10.25 32.38 o -12 4 1 1.76 -26.47 31.52 o -11 4 1 91.23 94.94 26.86 o -10 4 1 36.48 23.00 18.96 o -9 4 1 598.17 571.41 25.34 o -8 4 1 623.06 706.60 25.68 o -7 4 1 306.11 253.22 17.36 o -6 4 1 3621.65 3492.06 73.28 o -5 4 1 5940.46 6321.55 102.34 o -3 4 1 1979.87 1955.80 37.85 o -2 4 1 1603.49 1414.32 28.70 o -1 4 1 2.22 21.30 9.50 o 0 4 1 16274.36 17757.31 392.76 o 1 4 1 3207.89 3429.16 60.77 o 3 4 1 449.37 451.55 16.69 o 4 4 1 1169.90 1010.55 26.47 o 5 4 1 5188.07 5343.74 88.86 o 6 4 1 12.68 -7.14 13.83 o 7 4 1 2344.75 2418.32 47.45 o 8 4 1 7.47 3.94 14.93 o 9 4 1 272.78 266.00 26.15 o 10 4 1 8.08 -18.15 18.15 o 11 4 1 241.08 305.95 30.02 o 12 4 1 29.06 -1.89 31.11 o 13 4 1 26.76 17.47 37.59 o -12 5 1 24.87 33.52 29.42 o -11 5 1 0.89 44.34 26.39 o -10 5 1 636.87 609.87 31.02 o -9 5 1 9.94 1.80 15.77 o -8 5 1 654.72 609.68 26.77 o -7 5 1 793.36 812.27 23.48 o -6 5 1 33.46 37.38 11.99 o -4 5 1 2574.28 2420.35 47.13 o -3 5 1 9574.42 10051.27 168.87 o -2 5 1 2065.78 2104.89 51.37 o -1 5 1 4803.80 5086.37 78.41 o 0 5 1 7.53 16.87 8.75 o 1 5 1 22611.55 26497.77 340.93 o 2 5 1 1513.67 1641.62 33.23 o 4 5 1 1048.77 887.31 25.24 o 5 5 1 597.93 480.46 20.55 o 6 5 1 4411.80 4293.04 64.09 o 7 5 1 1.33 -12.24 12.24 o 8 5 1 529.69 509.19 23.95 o 9 5 1 0.47 -11.49 16.04 o 10 5 1 370.03 361.32 33.46 o 11 5 1 110.60 80.47 26.13 o 12 5 1 139.20 168.69 43.85 o -12 6 1 7.26 -27.94 27.94 o -11 6 1 285.53 284.02 31.21 o -10 6 1 19.30 19.96 19.02 o -9 6 1 1455.78 1435.06 47.63 o -8 6 1 4.86 -8.08 18.05 o -7 6 1 1718.91 1553.79 31.15 o -6 6 1 242.31 246.23 23.78 o -5 6 1 416.53 425.45 18.30 o -4 6 1 8905.70 9313.65 153.71 o -3 6 1 3343.01 3673.05 72.43 o -2 6 1 12752.14 13619.99 181.03 o -1 6 1 997.34 966.53 29.89 o 0 6 1 4434.73 4461.95 64.62 o 1 6 1 2277.85 2365.54 38.53 o 2 6 1 7860.78 8048.32 115.18 o 3 6 1 5431.84 5453.96 110.73 o 4 6 1 1809.17 1802.94 67.73 o 5 6 1 3123.85 2857.28 63.81 o 6 6 1 1207.11 1043.54 24.27 o 7 6 1 1577.49 1531.43 35.76 o 8 6 1 146.13 119.44 17.26 o 9 6 1 631.74 647.99 28.22 o 10 6 1 4.50 -7.56 18.28 o 11 6 1 101.52 118.48 38.94 o 12 6 1 5.24 -15.21 35.08 o -12 7 1 223.81 208.54 33.90 o -11 7 1 2.48 -16.19 23.57 o -10 7 1 191.44 210.61 26.46 o -9 7 1 177.01 194.44 30.93 o -8 7 1 1179.85 1143.84 37.82 o -7 7 1 63.12 37.14 14.71 o -6 7 1 2349.00 2206.85 40.09 o -5 7 1 2544.70 2452.03 68.03 o -4 7 1 522.01 407.97 22.21 o -3 7 1 10399.39 11270.39 168.13 o -2 7 1 57.61 47.49 14.15 o -1 7 1 11823.44 12826.62 199.55 o 0 7 1 598.19 578.35 20.19 o 1 7 1 10063.31 10743.51 145.41 o 2 7 1 3151.15 3310.78 62.55 o 3 7 1 2677.00 2571.43 44.61 o 4 7 1 3338.64 3117.07 64.38 o 5 7 1 2962.34 3110.11 60.70 o 6 7 1 926.05 832.78 24.50 o 7 7 1 25.43 25.36 14.56 o 8 7 1 1708.60 1508.76 39.71 o 9 7 1 95.03 67.60 21.75 o 10 7 1 104.68 162.27 33.48 o 11 7 1 93.99 124.25 36.91 o 12 7 1 8.29 3.58 48.03 o -11 8 1 46.31 38.59 36.83 o -10 8 1 109.11 101.19 30.70 o -9 8 1 63.50 102.87 24.36 o -8 8 1 768.61 706.88 32.37 o -7 8 1 2949.50 2858.73 54.70 o -6 8 1 1150.18 1042.86 33.33 o -5 8 1 2561.22 2408.28 50.66 o -4 8 1 4531.48 4314.29 97.10 o -3 8 1 476.71 510.15 23.70 o -2 8 1 2554.22 2432.83 47.40 o -1 8 1 969.17 1033.58 46.77 o 0 8 1 14865.65 16008.94 232.61 o 1 8 1 418.07 465.09 23.54 o 2 8 1 3468.43 3406.78 87.20 o 3 8 1 3158.71 3188.26 94.77 o 4 8 1 1619.46 1301.79 33.27 o 5 8 1 2514.10 2424.60 64.51 o 6 8 1 603.60 493.82 28.72 o 7 8 1 1955.86 1874.02 52.86 o 8 8 1 14.55 16.10 22.36 o 9 8 1 1445.97 1269.05 86.76 o 10 8 1 34.64 19.27 35.50 o 11 8 1 106.11 101.32 39.79 o -11 9 1 113.46 156.62 56.38 o -10 9 1 183.92 192.12 58.47 o -9 9 1 3.80 0.09 25.46 o -8 9 1 404.90 473.77 29.90 o -7 9 1 391.13 397.19 26.87 o -6 9 1 1396.90 1391.51 43.17 o -5 9 1 1045.51 793.06 31.47 o -4 9 1 676.13 641.98 27.81 o -3 9 1 3869.87 3806.18 75.76 o -2 9 1 12.30 18.01 16.67 o -1 9 1 6876.58 6883.48 122.15 o 0 9 1 13.74 9.64 15.40 o 1 9 1 9309.33 9867.58 167.31 o 2 9 1 972.87 1007.77 32.59 o 3 9 1 2646.85 2492.72 58.17 o 4 9 1 1745.21 1699.80 48.53 o 5 9 1 1671.28 1434.30 50.56 o 6 9 1 844.00 758.13 68.72 o 7 9 1 21.92 21.07 20.21 o 8 9 1 535.28 511.93 45.60 o 9 9 1 23.75 36.68 27.68 o 10 9 1 376.48 337.03 44.30 o 11 9 1 50.30 44.09 39.11 o -10 10 1 29.67 14.62 48.03 o -9 10 1 540.23 605.58 71.00 o -8 10 1 118.01 110.12 23.34 o -7 10 1 416.98 428.36 28.18 o -6 10 1 431.32 419.06 26.01 o -5 10 1 1001.21 999.08 36.43 o -4 10 1 2070.29 1954.65 50.55 o -3 10 1 575.60 499.95 38.28 o -2 10 1 3609.97 3542.62 132.08 o -1 10 1 3.16 7.51 19.59 o 0 10 1 3862.91 3763.90 76.21 o 1 10 1 487.24 487.46 30.14 o 2 10 1 2793.80 2750.12 61.05 o 3 10 1 1999.31 1940.17 71.67 o 4 10 1 1394.03 1299.68 46.81 o 5 10 1 2779.05 2567.57 72.08 o 6 10 1 169.00 148.90 25.09 o 7 10 1 863.17 750.80 40.44 o 8 10 1 33.29 83.35 27.52 o 9 10 1 292.57 317.41 62.65 o 10 10 1 5.79 58.47 45.94 o -10 11 1 188.42 246.41 56.38 o -9 11 1 10.99 35.50 43.85 o -8 11 1 319.19 340.11 34.10 o -7 11 1 145.17 136.89 33.15 o -6 11 1 458.17 472.37 28.25 o -5 11 1 1850.16 1793.13 50.46 o -4 11 1 126.31 146.92 21.40 o -3 11 1 2082.58 2007.40 51.59 o -2 11 1 282.31 299.29 31.65 o -1 11 1 4819.28 4774.23 147.83 o 0 11 1 26.30 16.53 17.86 o 1 11 1 2581.89 2554.41 65.25 o 2 11 1 807.82 811.36 29.14 o 3 11 1 1831.93 1646.22 52.99 o 4 11 1 799.17 823.00 39.67 o 5 11 1 66.00 64.37 21.95 o 6 11 1 466.73 437.57 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