#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:30:32 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181245 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/23/2232382.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_2232382_Fobs loop_ _publ_author_name '\H-benzimidazole ; _journal_coeditor_code LH5341 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2906 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 118.694 _cell_angle_gamma 90.000 _cell_length_a 22.0249 _cell_length_b 6.4628 _cell_length_c 22.2739 _exptl_crystal_F_000 1152.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file lh5341Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' jc1007 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 248.93 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 4 0 0 429.03 349.19 11.97 o 6 0 0 2567.83 2447.22 13.98 o 8 0 0 2154.21 2278.55 18.58 o 10 0 0 1800.02 1832.93 18.57 o 12 0 0 240.33 247.19 25.77 o 14 0 0 2.87 0.00 25.00 o 16 0 0 420.00 416.40 34.03 o 18 0 0 9.05 0.00 51.57 o 20 0 0 15.97 7.40 56.91 o 22 0 0 422.37 429.94 73.71 o 1 1 0 118.70 113.20 4.90 o 2 1 0 12891.13 12168.13 42.16 o 3 1 0 4162.22 3951.28 14.53 o 4 1 0 1817.84 1719.19 10.17 o 5 1 0 54.80 61.07 4.71 o 6 1 0 22.83 22.87 4.18 o 7 1 0 2931.67 3030.54 13.19 o 8 1 0 42.21 40.94 3.82 o 9 1 0 5484.93 5637.89 28.50 o 10 1 0 195.57 170.42 7.69 o 11 1 0 392.02 425.83 11.22 o 12 1 0 151.85 152.90 15.00 o 13 1 0 184.60 184.62 16.67 o 14 1 0 58.08 52.62 15.92 o 15 1 0 3.08 9.52 20.86 o 16 1 0 34.32 39.17 24.61 o 17 1 0 222.74 205.29 27.43 o 18 1 0 27.21 24.84 25.14 o 19 1 0 52.52 76.41 36.70 o 20 1 0 8.18 50.29 40.02 o 21 1 0 18.27 12.54 40.70 o 22 1 0 25.95 48.62 39.40 o 0 2 0 4.53 10.61 11.35 o 1 2 0 1235.87 1182.42 13.54 o 2 2 0 158.46 155.71 8.44 o 3 2 0 105.64 111.30 7.33 o 4 2 0 2065.88 2145.63 15.19 o 5 2 0 771.03 821.30 10.11 o 6 2 0 635.34 645.85 10.00 o 7 2 0 4150.85 4199.74 21.81 o 8 2 0 1504.78 1596.87 14.44 o 9 2 0 2044.98 2055.37 16.25 o 10 2 0 288.74 311.68 12.93 o 11 2 0 1659.09 1672.61 22.67 o 12 2 0 5.95 15.09 11.61 o 13 2 0 1623.16 1549.80 34.88 o 14 2 0 0.74 6.30 20.69 o 15 2 0 834.30 766.42 30.02 o 16 2 0 394.37 377.09 25.77 o 17 2 0 88.87 95.32 23.53 o 18 2 0 240.46 211.86 25.46 o 19 2 0 149.02 115.07 25.27 o 20 2 0 1.90 27.80 23.85 o 21 2 0 47.65 95.84 42.65 o 22 2 0 15.84 20.80 36.04 o 1 3 0 3.80 7.77 8.46 o 2 3 0 1159.30 1183.07 14.34 o 3 3 0 9.89 4.60 7.38 o 4 3 0 130.21 141.38 8.99 o 5 3 0 257.06 288.57 9.69 o 6 3 0 1878.61 2000.39 18.23 o 7 3 0 444.59 448.04 11.87 o 8 3 0 613.71 633.53 13.11 o 9 3 0 3.71 0.00 11.74 o 10 3 0 20.33 19.98 12.34 o 11 3 0 34.59 24.41 13.05 o 12 3 0 881.68 935.48 23.72 o 13 3 0 468.29 458.60 19.83 o 14 3 0 313.24 303.48 30.74 o 15 3 0 35.00 50.63 26.48 o 16 3 0 452.67 457.21 34.18 o 17 3 0 49.68 40.42 27.59 o 18 3 0 80.57 98.68 30.87 o 19 3 0 53.65 40.86 29.10 o 20 3 0 8.84 31.75 30.89 o 21 3 0 111.10 170.76 37.76 o 0 4 0 5759.04 5624.84 49.03 o 1 4 0 166.67 198.29 12.04 o 2 4 0 658.01 677.93 16.34 o 3 4 0 293.20 275.56 13.36 o 4 4 0 10.96 18.23 11.20 o 5 4 0 37.31 49.06 11.10 o 6 4 0 199.15 203.29 12.24 o 7 4 0 244.56 232.42 12.92 o 8 4 0 125.14 140.82 13.39 o 9 4 0 693.55 730.25 26.14 o 10 4 0 480.91 483.12 23.60 o 11 4 0 1456.69 1341.75 32.29 o 12 4 0 12.54 28.64 18.37 o 13 4 0 733.08 743.04 27.36 o 14 4 0 455.55 450.22 32.37 o 15 4 0 258.06 238.25 46.08 o 16 4 0 61.86 75.02 37.02 o 17 4 0 128.65 142.11 40.83 o 18 4 0 106.22 159.58 39.74 o 19 4 0 84.34 123.48 39.12 o 1 5 0 0.23 12.59 13.37 o 2 5 0 193.94 186.46 14.67 o 3 5 0 13.10 12.25 12.96 o 4 5 0 3845.11 3768.77 33.69 o 5 5 0 811.87 779.97 18.78 o 6 5 0 141.49 130.73 13.74 o 7 5 0 36.99 26.96 12.34 o 8 5 0 13.24 24.79 18.16 o 9 5 0 1196.05 1196.03 30.53 o 10 5 0 63.53 63.23 20.44 o 11 5 0 174.99 143.86 21.21 o 12 5 0 145.21 153.98 22.72 o 13 5 0 450.78 355.34 25.19 o 14 5 0 84.95 65.30 21.03 o 15 5 0 177.61 156.83 40.54 o 16 5 0 53.77 69.12 42.70 o 17 5 0 12.85 0.00 42.07 o 0 6 0 1223.94 1191.17 33.61 o 1 6 0 0.03 0.00 14.46 o 2 6 0 655.26 641.69 20.40 o 3 6 0 52.40 56.48 14.06 o 4 6 0 312.96 326.38 16.92 o 5 6 0 50.75 36.96 14.36 o 6 6 0 911.25 887.38 22.01 o 7 6 0 689.64 717.52 25.71 o 8 6 0 0.00 8.63 19.40 o 9 6 0 57.91 72.95 19.88 o 10 6 0 97.80 101.40 21.64 o 11 6 0 35.18 35.96 19.71 o 12 6 0 0.23 3.60 20.85 o 13 6 0 85.80 116.43 21.75 o 14 6 0 14.19 37.62 21.82 o 1 7 0 10.32 19.42 15.58 o 2 7 0 45.67 47.01 15.72 o 3 7 0 22.21 8.68 15.59 o 4 7 0 23.69 20.09 15.86 o 5 7 0 0.46 15.84 15.35 o 6 7 0 1.71 5.15 18.81 o 7 7 0 64.46 79.46 22.77 o 8 7 0 179.28 241.62 25.41 o 9 7 0 221.23 244.59 24.42 o -23 0 1 47.36 78.68 62.79 o -21 0 1 61.09 34.58 55.51 o -19 0 1 64.48 36.58 49.14 o -17 0 1 551.25 520.26 36.90 o -15 0 1 20.91 33.65 26.22 o -13 0 1 309.43 338.77 28.42 o -11 0 1 5795.76 6234.83 58.69 o -9 0 1 11017.36 11131.87 79.45 o -7 0 1 7038.42 7138.51 40.27 o -5 0 1 47944.88 45716.77 82.41 o 3 0 1 4633.72 3797.29 422.97 o 5 0 1 1924.81 1892.48 15.00 o 7 0 1 1183.29 1108.49 13.37 o 9 0 1 1146.07 1158.37 14.87 o 11 0 1 2250.09 2418.91 47.27 o 13 0 1 2.22 8.99 23.18 o 15 0 1 128.54 129.54 28.30 o 17 0 1 1814.75 1815.39 87.18 o 19 0 1 472.55 483.82 68.01 o 21 0 1 1.95 0.00 48.96 o -23 1 1 162.54 179.58 45.11 o -22 1 1 15.97 16.23 40.63 o -21 1 1 357.84 376.62 44.60 o -20 1 1 937.90 912.46 41.08 o -19 1 1 295.34 287.32 31.50 o -18 1 1 72.38 47.49 25.52 o -17 1 1 579.37 528.73 32.26 o -16 1 1 45.14 40.34 21.13 o -15 1 1 152.15 153.24 18.04 o -14 1 1 221.22 241.32 18.57 o -13 1 1 1211.82 1246.99 26.05 o -12 1 1 285.49 270.08 16.47 o -11 1 1 777.69 792.67 11.92 o -10 1 1 29.05 24.45 6.48 o -9 1 1 371.16 396.91 8.53 o -8 1 1 193.84 202.39 6.86 o -7 1 1 486.50 506.34 9.41 o -6 1 1 86.18 76.80 6.84 o -5 1 1 100.24 92.19 7.38 o -4 1 1 6021.52 5831.47 19.10 o -3 1 1 3433.96 3273.09 16.46 o -2 1 1 41728.36 38838.08 45.74 o -1 1 1 1068.94 1051.01 9.68 o 0 1 1 3155.15 2959.97 18.98 o 1 1 1 3.87 3.02 3.90 o 2 1 1 671.29 641.49 7.44 o 3 1 1 10.78 13.73 5.04 o 4 1 1 2966.49 3002.73 13.97 o 5 1 1 1619.94 1594.61 10.34 o 6 1 1 244.07 249.02 5.83 o 7 1 1 0.00 0.59 4.44 o 8 1 1 137.26 131.20 5.54 o 9 1 1 1491.84 1587.57 12.31 o 10 1 1 273.69 290.14 9.12 o 11 1 1 1580.83 1598.28 18.36 o 12 1 1 22.77 20.73 13.66 o 13 1 1 238.38 233.42 21.74 o 14 1 1 708.51 682.65 27.60 o 15 1 1 110.53 131.06 25.74 o 16 1 1 1453.39 1393.88 42.00 o 17 1 1 77.28 87.91 25.93 o 18 1 1 82.66 56.36 36.22 o 19 1 1 69.02 93.87 38.09 o 20 1 1 163.51 247.02 43.26 o 21 1 1 206.47 271.99 45.68 o 22 1 1 18.31 29.21 39.64 o -22 2 1 95.21 109.89 32.50 o -21 2 1 88.43 84.94 30.87 o -20 2 1 194.85 195.37 26.94 o -19 2 1 1163.32 1169.80 38.24 o -18 2 1 52.28 59.33 22.84 o -17 2 1 39.31 45.81 22.16 o -16 2 1 126.54 136.33 22.85 o -15 2 1 1490.73 1498.67 36.51 o -14 2 1 179.16 166.84 22.45 o -13 2 1 466.29 467.38 24.16 o -12 2 1 150.58 152.80 12.41 o -11 2 1 1710.78 1755.99 22.48 o -10 2 1 571.01 545.15 14.41 o -9 2 1 262.23 252.58 7.61 o -8 2 1 138.13 133.35 6.84 o -7 2 1 32.51 40.62 6.10 o -6 2 1 690.32 672.96 9.56 o -5 2 1 137.45 149.68 7.25 o -4 2 1 4588.91 4619.66 24.77 o -3 2 1 146.35 159.65 8.58 o -2 2 1 2885.45 2806.79 18.65 o -1 2 1 14.21 10.96 7.97 o 0 2 1 767.39 773.02 11.59 o 1 2 1 60.25 55.99 7.92 o 2 2 1 2966.70 2890.58 17.67 o 3 2 1 1972.95 2034.19 14.44 o 4 2 1 3506.85 3689.99 20.07 o 5 2 1 102.71 109.64 7.08 o 6 2 1 3774.93 3829.00 21.27 o 7 2 1 2721.00 2929.36 19.22 o 8 2 1 18.60 17.34 6.55 o 9 2 1 597.10 638.88 13.37 o 10 2 1 1472.13 1565.11 21.91 o 11 2 1 353.05 348.52 14.50 o 12 2 1 2579.12 2502.16 28.32 o 13 2 1 122.45 150.90 21.98 o 14 2 1 2792.46 2769.41 46.35 o 15 2 1 48.50 68.93 22.31 o 16 2 1 188.05 177.33 23.38 o 17 2 1 153.21 128.12 23.47 o 18 2 1 11.78 28.76 23.00 o 19 2 1 79.93 85.05 24.92 o 20 2 1 529.14 505.67 47.30 o 21 2 1 140.10 127.96 39.76 o -21 3 1 1.06 7.78 37.40 o -20 3 1 569.18 651.28 49.95 o -19 3 1 133.77 143.47 31.38 o -18 3 1 9.81 11.01 26.64 o -17 3 1 82.87 69.05 28.01 o -16 3 1 151.75 150.18 28.63 o -15 3 1 6.23 5.53 25.30 o -14 3 1 0.03 5.78 25.47 o -13 3 1 4316.89 4219.52 42.63 o -12 3 1 868.96 843.61 24.55 o -11 3 1 50.54 47.03 16.03 o -10 3 1 949.39 954.28 24.27 o -9 3 1 135.72 129.59 11.58 o -8 3 1 319.28 300.13 9.69 o -7 3 1 3913.93 4077.07 24.58 o -6 3 1 2653.55 2827.36 21.77 o -5 3 1 257.94 254.23 9.54 o -4 3 1 2530.41 2646.47 19.43 o -3 3 1 1445.58 1469.43 15.04 o -2 3 1 330.39 364.44 11.33 o -1 3 1 75.01 61.56 8.72 o 0 3 1 525.30 537.96 12.27 o 1 3 1 0.13 2.93 8.68 o 2 3 1 378.29 384.01 10.59 o 3 3 1 3249.56 3380.37 21.82 o 4 3 1 1470.94 1533.34 16.58 o 5 3 1 6917.53 7452.31 35.55 o 6 3 1 1.75 3.16 8.30 o 7 3 1 4482.39 4662.29 27.89 o 8 3 1 111.29 121.91 9.36 o 9 3 1 2135.76 2161.44 26.89 o 10 3 1 104.41 112.68 14.03 o 11 3 1 7.12 9.49 13.59 o 12 3 1 318.29 320.14 16.95 o 13 3 1 3.84 10.51 17.27 o 14 3 1 127.28 117.62 27.40 o 15 3 1 12.51 24.27 26.49 o 16 3 1 35.23 19.21 27.11 o 17 3 1 66.44 68.12 27.88 o 18 3 1 65.94 53.37 29.25 o 19 3 1 23.34 21.47 29.01 o 20 3 1 155.40 195.14 35.19 o -20 4 1 17.74 34.89 44.12 o -19 4 1 10.09 0.00 37.98 o -18 4 1 47.90 61.90 37.43 o -17 4 1 3.22 13.08 36.04 o -16 4 1 33.61 30.27 37.37 o -15 4 1 42.49 24.79 35.23 o -14 4 1 768.51 743.37 27.34 o -13 4 1 1611.02 1628.97 34.78 o -12 4 1 1940.71 1839.00 37.31 o -11 4 1 158.12 182.30 19.94 o -10 4 1 247.85 235.58 20.40 o -9 4 1 0.62 4.13 17.59 o -8 4 1 0.22 1.09 10.59 o -7 4 1 33.47 37.17 10.61 o -6 4 1 506.70 533.55 15.66 o -5 4 1 605.79 569.93 15.78 o -4 4 1 42.42 35.67 11.34 o -3 4 1 75.90 82.41 11.40 o -2 4 1 22.49 27.27 11.02 o -1 4 1 20.83 17.49 10.62 o 0 4 1 849.65 857.24 16.56 o 1 4 1 139.60 166.42 11.76 o 2 4 1 493.07 501.83 14.26 o 3 4 1 21.15 33.83 10.38 o 4 4 1 10.69 11.98 10.34 o 5 4 1 11.66 14.53 10.64 o 6 4 1 360.85 370.09 15.61 o 7 4 1 11.20 15.96 12.29 o 8 4 1 267.67 261.59 14.61 o 9 4 1 211.70 208.32 20.90 o 10 4 1 13.69 19.30 18.16 o 11 4 1 35.02 17.99 18.37 o 12 4 1 309.30 311.45 22.02 o 13 4 1 858.36 919.31 29.43 o 14 4 1 163.14 125.52 37.57 o 15 4 1 26.29 36.36 36.87 o 16 4 1 183.45 166.04 39.47 o 17 4 1 12.57 3.58 38.05 o 18 4 1 8.33 8.02 38.64 o 19 4 1 27.21 13.06 39.56 o -17 5 1 135.37 147.43 42.55 o -16 5 1 0.70 0.00 41.50 o -15 5 1 34.41 53.26 29.50 o -14 5 1 12.97 18.94 21.16 o -13 5 1 13.42 8.26 21.21 o -12 5 1 177.20 171.99 21.76 o -11 5 1 150.27 131.24 21.49 o -10 5 1 24.26 33.13 18.59 o -9 5 1 314.75 334.02 22.34 o -8 5 1 0.02 3.08 13.85 o -7 5 1 40.31 37.92 12.33 o -6 5 1 37.09 44.29 12.91 o -5 5 1 184.47 170.33 15.12 o -4 5 1 16.36 8.05 13.83 o -3 5 1 501.18 492.14 18.17 o -2 5 1 8830.85 8652.94 48.82 o -1 5 1 4.92 10.67 13.08 o 0 5 1 343.18 326.46 16.01 o 1 5 1 1.06 3.43 13.27 o 2 5 1 54.50 46.67 12.58 o 3 5 1 482.57 466.21 16.09 o 4 5 1 23.21 22.61 13.40 o 5 5 1 146.54 148.22 13.95 o 6 5 1 8.78 3.53 13.40 o 7 5 1 439.13 447.19 17.46 o 8 5 1 346.86 328.66 21.95 o 9 5 1 408.02 437.99 25.57 o 10 5 1 20.89 30.05 19.44 o 11 5 1 26.75 29.97 20.65 o 12 5 1 284.47 263.35 23.43 o 13 5 1 98.59 119.94 22.10 o 14 5 1 20.30 9.63 21.21 o 15 5 1 56.21 45.46 39.21 o 16 5 1 33.81 38.07 40.98 o -14 6 1 56.83 44.55 21.26 o -13 6 1 133.87 147.92 21.96 o -12 6 1 161.41 177.33 23.19 o -11 6 1 144.40 136.34 22.67 o -10 6 1 14.18 9.24 20.71 o -9 6 1 91.91 73.21 20.99 o -8 6 1 84.62 92.38 21.44 o -7 6 1 247.29 225.37 15.94 o -6 6 1 129.90 115.85 14.80 o -5 6 1 69.00 58.92 13.92 o -4 6 1 93.54 91.59 15.13 o -3 6 1 105.02 98.23 14.97 o -2 6 1 82.70 82.95 15.01 o -1 6 1 1.49 1.44 14.53 o 0 6 1 418.72 408.71 17.47 o 1 6 1 20.51 13.91 13.42 o 2 6 1 84.48 71.96 14.42 o 3 6 1 216.99 195.45 16.08 o 4 6 1 0.56 0.00 13.97 o 5 6 1 104.28 102.60 15.25 o 6 6 1 99.78 93.50 16.03 o 7 6 1 145.02 109.93 20.90 o 8 6 1 7.37 0.00 20.62 o 9 6 1 6.40 0.00 21.07 o 10 6 1 7.06 4.17 21.03 o 11 6 1 60.98 61.27 20.19 o 12 6 1 2.54 3.70 21.87 o 13 6 1 64.05 69.10 20.25 o -9 7 1 9.94 21.37 20.85 o -8 7 1 131.26 192.52 24.41 o -7 7 1 3.30 4.77 21.18 o -6 7 1 964.49 1039.20 25.41 o -5 7 1 25.56 34.28 14.85 o -4 7 1 353.96 346.75 19.67 o -3 7 1 93.98 95.09 15.80 o -2 7 1 2.21 6.50 15.45 o -1 7 1 0.62 0.00 14.98 o 0 7 1 0.46 3.29 15.72 o 1 7 1 3.11 0.00 15.48 o 2 7 1 7.69 13.47 16.26 o 3 7 1 61.90 57.57 16.81 o 4 7 1 84.37 68.32 16.14 o 5 7 1 360.13 362.10 20.13 o 6 7 1 195.26 245.04 22.37 o 7 7 1 0.34 0.00 24.05 o 8 7 1 9.77 13.41 22.37 o -22 0 2 317.08 255.10 62.12 o -20 0 2 31.91 35.43 47.93 o -18 0 2 21.69 20.98 28.52 o -16 0 2 308.49 307.55 32.72 o -14 0 2 659.23 670.40 26.58 o -12 0 2 1047.54 1011.77 26.97 o -10 0 2 1829.40 1893.46 30.33 o -8 0 2 33252.13 33122.43 177.92 o -6 0 2 22989.13 21655.11 147.83 o -4 0 2 10600.84 10281.76 51.43 o 2 0 2 33838.18 32645.31 189.95 o 4 0 2 518.21 484.49 8.44 o 6 0 2 1248.74 1256.29 14.97 o 8 0 2 0.88 5.49 7.20 o 10 0 2 1271.72 1299.68 17.74 o 12 0 2 81.56 103.97 23.21 o 14 0 2 262.79 260.02 50.54 o 16 0 2 15.78 32.03 48.41 o 18 0 2 164.81 162.40 57.82 o 20 0 2 7.68 55.15 54.90 o -23 1 2 57.76 70.31 44.50 o -22 1 2 138.72 144.07 41.79 o -21 1 2 39.72 44.97 29.52 o -20 1 2 228.29 258.52 31.40 o -19 1 2 889.60 899.64 39.52 o -18 1 2 1503.59 1474.85 44.32 o -17 1 2 413.55 452.08 27.18 o -16 1 2 250.89 282.19 20.61 o -15 1 2 262.49 260.42 19.14 o -14 1 2 465.05 460.59 20.19 o -13 1 2 676.65 685.82 19.31 o -12 1 2 364.49 367.75 15.43 o -11 1 2 63.99 55.17 6.51 o -10 1 2 0.27 2.37 6.10 o -9 1 2 868.25 925.35 10.99 o -8 1 2 36.39 44.02 5.76 o -7 1 2 3.88 87.68 25.15 o -6 1 2 13224.87 12696.15 42.66 o -5 1 2 119.50 94.83 9.80 o -4 1 2 12773.80 12060.47 38.98 o -3 1 2 518.91 491.71 7.08 o -2 1 2 443.74 423.93 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