#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:04:10 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181138 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/17/2221759.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_2221759_Fobs loop_ _publ_author_name 'Wu, Huilu' 'Yun, Ruirui' 'Wang, Kaitong' 'Huang, Xingcai' 'Sun, Qingyu' _publ_section_title ; 1,3-Bis(1-benzyl-1H-benzimidazol-2-yl)-2-oxapropane ; _journal_coeditor_code LH2800 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1014 _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 101.300 _cell_angle_beta 92.394 _cell_angle_gamma 107.765 _cell_length_a 8.5477 _cell_length_b 11.8976 _cell_length_c 12.3961 _exptl_crystal_F_000 484.00 _reflns_d_resolution_high 0.7702 _cod_data_source_file lh2800Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' G0539 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 158.93 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -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 6708.52 6738.61 95.35 o 3 0 0 33.60 30.36 0.31 o 4 0 0 814.59 879.53 4.76 o 5 0 0 12.03 6.78 0.24 o 6 0 0 4.92 5.78 0.27 o 7 0 0 0.37 0.34 0.20 o 8 0 0 81.15 75.21 1.35 o 9 0 0 0.47 0.66 0.39 o 10 0 0 87.93 89.33 2.72 o -10 1 0 9.98 11.14 2.33 o -9 1 0 40.76 39.58 1.64 o -8 1 0 221.42 207.71 1.90 o -7 1 0 54.40 50.08 1.38 o -6 1 0 199.78 200.83 1.37 o -5 1 0 100.97 116.35 0.93 o -4 1 0 434.71 467.76 5.56 o -3 1 0 2.85 2.95 1.04 o -2 1 0 2112.06 2118.58 42.14 o 1 1 0 5741.15 5634.79 39.30 o 2 1 0 145.06 121.36 0.62 o 3 1 0 1.01 0.86 0.17 o 4 1 0 386.26 416.13 2.72 o 5 1 0 0.05 0.00 0.24 o 6 1 0 106.83 101.58 0.87 o 7 1 0 5.49 4.43 0.36 o 8 1 0 26.12 30.58 0.64 o 9 1 0 15.56 19.53 0.62 o 10 1 0 9.82 7.64 1.43 o -10 2 0 1.50 1.68 1.81 o -9 2 0 0.36 0.60 0.32 o -8 2 0 95.78 81.04 1.13 o -7 2 0 19.16 23.01 0.46 o -6 2 0 114.10 119.93 1.15 o -5 2 0 13.75 10.73 1.04 o -4 2 0 7.09 8.01 0.28 o -3 2 0 658.29 656.23 4.16 o -2 2 0 1376.08 1382.01 18.16 o -1 2 0 3561.97 3520.78 25.89 o 0 2 0 1034.35 1054.87 6.85 o 1 2 0 5651.36 5533.46 44.60 o 2 2 0 40.53 36.43 0.41 o 3 2 0 1730.61 1754.23 9.32 o 4 2 0 400.20 408.19 2.76 o 5 2 0 138.80 119.71 0.99 o 6 2 0 342.63 344.33 2.58 o 7 2 0 78.19 77.54 0.85 o 8 2 0 0.18 -0.12 0.28 o 9 2 0 21.95 21.86 0.81 o -11 3 0 0.56 0.65 1.17 o -10 3 0 0.01 -0.65 1.04 o -9 3 0 68.52 64.74 1.58 o -8 3 0 186.42 185.75 1.44 o -7 3 0 127.52 132.87 3.70 o -6 3 0 215.65 230.28 1.90 o -5 3 0 1168.58 1255.22 11.64 o -4 3 0 422.99 447.66 2.96 o -3 3 0 1015.11 1043.15 7.11 o -2 3 0 1518.69 1537.92 10.62 o -1 3 0 213.83 178.25 1.25 o 0 3 0 1129.66 1085.78 7.42 o 1 3 0 0.52 4.85 0.52 o 2 3 0 1997.35 2041.35 12.57 o 3 3 0 47.54 48.52 0.56 o 4 3 0 275.75 274.69 2.52 o 5 3 0 2.26 6.14 2.20 o 6 3 0 67.98 69.63 1.75 o 7 3 0 242.21 251.94 2.61 o 8 3 0 178.28 180.05 5.65 o 9 3 0 28.69 30.36 1.72 o -11 4 0 8.09 5.05 1.55 o -10 4 0 0.09 -0.13 0.91 o -9 4 0 11.89 10.36 1.04 o -8 4 0 12.80 13.99 1.30 o -7 4 0 21.21 18.34 0.65 o -6 4 0 80.06 77.68 1.96 o -5 4 0 15.17 15.05 0.52 o -4 4 0 191.16 213.85 2.67 o -3 4 0 25.82 29.78 0.65 o -2 4 0 1937.67 2024.97 24.30 o -1 4 0 101.35 99.48 0.92 o 0 4 0 607.46 556.98 7.72 o 1 4 0 224.68 227.58 1.75 o 2 4 0 204.72 210.83 1.38 o 3 4 0 88.76 79.55 0.75 o 4 4 0 315.32 288.46 2.03 o 5 4 0 106.37 92.47 1.75 o 6 4 0 172.22 156.65 1.83 o 7 4 0 45.37 45.09 1.68 o 8 4 0 0.92 0.78 0.44 o 9 4 0 4.76 2.41 0.99 o -11 5 0 0.07 -0.26 1.04 o -10 5 0 1.59 2.72 1.30 o -9 5 0 23.35 19.98 0.91 o -8 5 0 0.49 -0.25 0.25 o -7 5 0 15.65 15.58 0.38 o -6 5 0 9.63 9.67 0.43 o -5 5 0 689.77 725.54 6.49 o -4 5 0 800.07 879.58 6.28 o -3 5 0 294.78 307.21 2.34 o -2 5 0 75.66 76.90 0.83 o -1 5 0 209.48 201.80 2.73 o 0 5 0 245.59 277.09 2.74 o 1 5 0 2037.96 2270.95 25.22 o 2 5 0 10.88 15.46 0.65 o 3 5 0 514.94 505.70 3.39 o 4 5 0 1.88 2.61 0.42 o 5 5 0 1176.47 1171.60 10.63 o 6 5 0 10.12 7.69 0.80 o 7 5 0 0.01 -0.41 0.50 o 8 5 0 79.53 79.60 2.85 o -11 6 0 88.38 94.38 4.67 o -10 6 0 25.57 27.86 1.94 o -9 6 0 27.76 23.66 1.62 o -8 6 0 2.18 2.82 0.45 o -7 6 0 23.74 22.61 0.78 o -6 6 0 56.86 63.73 0.78 o -5 6 0 256.22 240.74 1.93 o -4 6 0 39.54 39.91 0.87 o -3 6 0 337.70 349.41 2.67 o -2 6 0 1394.89 1520.60 11.60 o -1 6 0 57.56 61.74 0.83 o 0 6 0 1.17 0.08 0.33 o 1 6 0 672.10 722.66 7.94 o 2 6 0 2.49 3.85 0.46 o 3 6 0 0.09 0.21 0.33 o 4 6 0 1.42 0.13 0.30 o 5 6 0 3.27 2.80 0.51 o 6 6 0 73.16 63.72 1.56 o 7 6 0 14.05 14.90 1.12 o 8 6 0 31.87 30.94 1.53 o -10 7 0 138.43 131.79 4.80 o -9 7 0 68.09 72.00 1.30 o -8 7 0 82.67 76.03 0.85 o -7 7 0 734.82 750.14 8.96 o -6 7 0 7.60 10.04 0.68 o -5 7 0 144.36 133.15 1.75 o -4 7 0 465.49 495.93 4.03 o -3 7 0 50.93 50.62 0.88 o -2 7 0 22.26 18.79 2.20 o -1 7 0 26.20 28.02 0.68 o 0 7 0 48.79 49.11 0.87 o 1 7 0 43.49 42.99 1.88 o 2 7 0 32.90 33.11 0.82 o 3 7 0 58.52 62.10 1.01 o 4 7 0 578.69 532.58 3.97 o 5 7 0 74.97 67.49 1.33 o 6 7 0 43.54 34.98 1.14 o 7 7 0 28.20 27.37 1.46 o -10 8 0 31.23 36.02 2.33 o -9 8 0 29.90 29.21 0.75 o -8 8 0 7.69 10.62 0.65 o -7 8 0 63.52 60.35 0.92 o -6 8 0 93.17 92.94 1.31 o -5 8 0 161.97 161.96 1.60 o -4 8 0 37.81 40.98 1.17 o -3 8 0 280.65 301.50 2.67 o -2 8 0 52.22 59.18 1.10 o -1 8 0 110.20 110.94 1.37 o 0 8 0 45.44 43.22 0.96 o 1 8 0 435.57 425.42 3.82 o 2 8 0 14.04 13.61 0.77 o 3 8 0 6.86 7.42 0.71 o 4 8 0 15.02 17.13 0.79 o 5 8 0 0.48 0.51 0.51 o 6 8 0 13.84 10.67 1.68 o 7 8 0 15.83 23.55 1.23 o -10 9 0 43.71 45.62 2.59 o -9 9 0 52.32 48.24 1.06 o -8 9 0 87.68 87.89 1.18 o -7 9 0 216.73 221.74 2.34 o -6 9 0 0.55 1.01 0.53 o -5 9 0 0.13 0.13 0.37 o -4 9 0 14.33 15.14 0.78 o -3 9 0 382.74 383.28 4.56 o -2 9 0 113.56 110.35 1.46 o -1 9 0 385.21 368.16 3.40 o 0 9 0 48.26 50.69 1.14 o 1 9 0 129.28 112.17 1.64 o 2 9 0 0.26 0.16 0.50 o 3 9 0 10.20 9.70 0.70 o 4 9 0 116.87 107.59 1.50 o 5 9 0 4.53 1.77 0.60 o 6 9 0 2.23 1.23 1.10 o -10 10 0 18.78 24.23 2.20 o -9 10 0 0.21 0.91 0.46 o -8 10 0 0.91 0.65 0.40 o -7 10 0 27.41 27.23 0.82 o -6 10 0 12.59 14.09 0.68 o -5 10 0 180.61 169.59 1.92 o -4 10 0 66.37 58.85 1.14 o -3 10 0 74.26 74.78 1.33 o -2 10 0 38.51 34.01 1.05 o -1 10 0 339.77 317.87 4.49 o 0 10 0 346.04 326.13 3.69 o 1 10 0 116.86 97.17 1.65 o 2 10 0 27.61 31.26 1.14 o 3 10 0 9.00 10.01 0.77 o 4 10 0 30.70 27.04 1.54 o 5 10 0 15.36 17.19 4.62 o -9 11 0 132.99 140.89 1.83 o -8 11 0 1.95 2.05 0.50 o -7 11 0 17.27 18.82 0.81 o -6 11 0 78.84 69.10 1.33 o -5 11 0 0.18 -0.50 0.50 o -4 11 0 549.33 565.52 9.85 o -3 11 0 2.34 3.03 0.68 o -2 11 0 141.66 141.38 2.01 o -1 11 0 46.47 45.14 1.45 o 0 11 0 53.01 46.47 1.58 o 1 11 0 42.86 51.51 4.34 o 2 11 0 53.86 49.38 2.46 o 3 11 0 1.17 1.21 0.70 o 4 11 0 71.71 84.31 1.82 o -9 12 0 26.76 32.18 1.68 o -8 12 0 34.43 38.40 1.64 o -7 12 0 21.06 14.07 1.43 o -6 12 0 60.14 63.99 1.37 o -5 12 0 405.79 408.73 4.56 o -4 12 0 91.32 86.73 2.14 o -3 12 0 0.96 0.78 0.64 o -2 12 0 25.74 27.63 2.01 o -1 12 0 15.33 20.15 1.09 o 0 12 0 23.35 19.08 1.14 o 1 12 0 5.44 5.27 0.96 o 2 12 0 5.14 7.80 1.05 o 3 12 0 0.36 0.57 0.65 o -8 13 0 2.65 1.92 1.55 o -7 13 0 93.92 102.75 1.83 o -6 13 0 9.18 6.47 0.87 o -5 13 0 37.62 39.88 1.92 o -4 13 0 3.68 3.24 2.14 o -3 13 0 6.52 10.29 2.01 o -2 13 0 0.29 -0.37 0.68 o -1 13 0 44.83 43.77 1.80 o 0 13 0 7.05 10.39 1.14 o 1 13 0 39.07 43.99 1.68 o 2 13 0 2.17 0.98 0.78 o -7 14 0 30.72 30.51 1.27 o -6 14 0 79.39 80.40 1.83 o -5 14 0 16.87 8.71 7.58 o -4 14 0 37.68 42.30 2.19 o -3 14 0 7.22 8.30 1.05 o -2 14 0 83.53 98.87 6.94 o -1 14 0 24.76 28.22 1.77 o 0 14 0 0.49 0.54 0.87 o -4 15 0 18.86 21.18 1.33 o -3 15 0 2.61 2.80 1.05 o 2 -15 1 56.31 62.80 3.24 o 3 -15 1 0.02 0.13 0.73 o 4 -15 1 28.37 32.27 1.42 o 5 -15 1 23.31 24.23 1.81 o -1 -14 1 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6 -9 1 94.68 91.60 1.14 o 7 -9 1 3.19 4.04 0.46 o 8 -9 1 64.37 69.23 1.81 o 9 -9 1 3.80 3.29 0.51 o 10 -9 1 17.70 22.02 2.20 o -7 -8 1 16.51 23.84 1.19 o -6 -8 1 32.65 33.45 1.23 o -5 -8 1 5.35 7.80 0.91 o -4 -8 1 111.43 108.95 1.45 o -3 -8 1 9.33 5.55 0.55 o -2 -8 1 3.21 2.18 0.91 o -1 -8 1 19.35 18.77 0.77 o 0 -8 1 42.46 37.75 1.81 o 1 -8 1 78.28 68.41 1.05 o 2 -8 1 144.27 140.17 1.88 o 3 -8 1 349.93 364.15 2.99 o 4 -8 1 53.09 49.68 0.78 o 5 -8 1 104.13 105.21 1.31 o 6 -8 1 58.23 54.29 0.78 o 7 -8 1 376.84 411.10 3.27 o 8 -8 1 32.14 32.16 0.56 o 9 -8 1 22.20 21.99 1.78 o 10 -8 1 14.11 11.53 1.81 o -7 -7 1 3.52 4.15 1.28 o -6 -7 1 47.66 50.40 1.23 o -5 -7 1 1.30 1.48 0.59 o -4 -7 1 194.91 180.31 1.98 o -3 -7 1 145.76 136.85 1.44 o -2 -7 1 105.61 102.20 1.33 o -1 -7 1 2.05 3.16 0.46 o 0 -7 1 75.27 75.98 0.96 o 1 -7 1 468.32 486.39 4.90 o 2 -7 1 269.49 298.35 2.39 o 3 -7 1 140.28 122.08 1.19 o 4 -7 1 25.42 30.00 0.67 o 5 -7 1 276.37 290.53 3.38 o 6 -7 1 39.04 42.45 0.64 o 7 -7 1 339.23 345.21 2.34 o 8 -7 1 24.16 24.66 0.96 o 9 -7 1 2.99 2.33 0.25 o 10 -7 1 44.07 51.71 2.59 o -8 -6 1 3.63 2.72 0.96 o -7 -6 1 6.90 7.43 0.97 o -6 -6 1 39.85 36.83 1.56 o -5 -6 1 33.81 30.40 0.92 o -4 -6 1 4.41 4.77 0.42 o -3 -6 1 332.45 337.71 2.51 o -2 -6 1 42.44 36.10 0.73 o -1 -6 1 1610.53 1723.38 13.55 o 0 -6 1 37.61 32.98 0.84 o 1 -6 1 0.45 0.45 0.32 o 2 -6 1 3.62 4.01 0.31 o 3 -6 1 19.01 26.85 1.23 o 4 -6 1 504.14 582.04 4.77 o 5 -6 1 8.92 10.83 0.40 o 6 -6 1 67.00 76.59 2.01 o 7 -6 1 17.20 14.82 0.78 o 8 -6 1 92.80 96.87 1.06 o 9 -6 1 122.11 113.53 2.87 o 10 -6 1 65.07 70.64 2.72 o 11 -6 1 2.34 2.72 1.55 o -8 -5 1 6.70 5.15 0.65 o -7 -5 1 26.13 28.67 1.10 o -6 -5 1 18.90 15.94 0.73 o -5 -5 1 28.93 24.36 1.36 o -4 -5 1 103.35 98.67 1.30 o -3 -5 1 388.71 448.78 2.91 o -2 -5 1 342.51 404.80 4.50 o -1 -5 1 99.51 87.31 0.92 o 0 -5 1 606.87 632.56 4.51 o 1 -5 1 65.14 65.71 0.81 o 2 -5 1 256.05 245.59 1.89 o 3 -5 1 374.66 371.89 2.54 o 4 -5 1 799.56 833.62 6.71 o 5 -5 1 184.93 216.43 1.51 o 6 -5 1 43.45 36.30 0.61 o 7 -5 1 11.95 9.41 0.84 o 8 -5 1 3.52 2.29 0.26 o 9 -5 1 96.74 93.83 1.14 o 10 -5 1 2.24 3.11 1.30 o 11 -5 1 3.90 6.35 1.68 o -9 -4 1 1.23 0.51 0.55 o -8 -4 1 57.81 62.65 1.09 o -7 -4 1 29.65 29.23 0.90 o -6 -4 1 349.17 348.43 3.27 o -5 -4 1 139.08 138.71 2.01 o -4 -4 1 762.60 809.79 6.48 o -3 -4 1 161.51 177.09 1.25 o -2 -4 1 56.87 47.87 0.64 o -1 -4 1 463.75 481.29 3.52 o 0 -4 1 27.19 26.64 0.46 o 1 -4 1 237.90 239.56 1.66 o 2 -4 1 655.81 632.89 4.25 o 3 -4 1 594.53 604.71 4.14 o 4 -4 1 409.18 400.92 2.63 o 5 -4 1 6.84 10.87 0.21 o 6 -4 1 429.58 427.62 3.81 o 7 -4 1 439.47 436.77 3.49 o 8 -4 1 268.87 255.07 1.61 o 9 -4 1 137.82 121.47 2.22 o 10 -4 1 9.21 13.73 1.68 o 11 -4 1 6.80 7.51 1.68 o -9 -3 1 0.22 0.48 0.50 o -8 -3 1 25.58 31.62 0.82 o -7 -3 1 8.53 9.17 0.64 o -6 -3 1 430.31 417.92 9.05 o -5 -3 1 2.67 4.27 0.40 o -4 -3 1 1743.92 1884.21 15.96 o -3 -3 1 161.24 155.04 1.05 o -2 -3 1 6548.96 6944.25 49.64 o -1 -3 1 705.76 694.98 4.78 o 0 -3 1 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