#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/15/2221565.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_2221565_Fobs loop_ _publ_author_name 'Kia, Reza' 'Fun, Hoong-Kun' 'Kargar, Hadi' _publ_section_title ; 4-[1-(4-Cyanobenzyl)-1H-benzimidazol-2-yl]benzonitrile ; _journal_coeditor_code ZL2173 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o660 _journal_page_last o661 _journal_volume 65 _journal_year 2009 _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 97.653 _cell_angle_gamma 90.000 _cell_length_a 5.0553 _cell_length_b 17.3437 _cell_length_c 19.6339 _exptl_crystal_F_000 696.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file zl2173Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 4cnpham in P2(1)/n (100K)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 177.03 _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 2 0 0 508.69 448.75 19.79 o 4 0 0 55.86 24.66 37.40 o 1 1 0 280.37 268.14 11.18 o 2 1 0 224.03 241.34 13.45 o 3 1 0 457.86 484.31 17.03 o 4 1 0 435.13 481.26 26.95 o 5 1 0 6.35 8.08 38.78 o 0 2 0 1614.24 1397.93 42.38 o 1 2 0 5885.11 5467.99 111.10 o 2 2 0 2566.66 2454.68 41.16 o 3 2 0 525.98 557.80 22.00 o 4 2 0 82.92 76.02 19.22 o 5 2 0 10.72 -68.07 40.76 o 1 3 0 2374.93 2189.96 57.61 o 2 3 0 654.04 621.88 19.72 o 3 3 0 208.76 230.36 17.64 o 4 3 0 71.36 53.07 17.37 o 5 3 0 0.88 -42.77 28.06 o 0 4 0 7205.79 7318.13 166.36 o 1 4 0 2743.17 2472.03 48.32 o 2 4 0 1037.45 965.77 26.99 o 3 4 0 9.87 3.66 10.33 o 4 4 0 32.36 20.81 22.44 o 5 4 0 278.86 319.78 35.70 o 1 5 0 95.05 103.22 8.75 o 2 5 0 74.06 107.74 13.05 o 3 5 0 498.40 528.91 19.26 o 4 5 0 966.73 895.34 31.15 o 5 5 0 871.91 926.91 53.02 o 0 6 0 31.22 41.76 9.27 o 1 6 0 17.98 6.21 5.91 o 2 6 0 837.87 817.62 21.96 o 3 6 0 336.44 379.43 18.78 o 4 6 0 191.41 195.12 22.57 o 5 6 0 50.77 17.60 28.98 o 1 7 0 883.81 911.37 17.44 o 2 7 0 0.00 -5.26 8.70 o 3 7 0 118.83 114.57 17.28 o 4 7 0 58.68 18.36 17.73 o 5 7 0 65.29 57.63 31.76 o 0 8 0 2144.04 2253.07 43.74 o 1 8 0 138.68 179.62 9.90 o 2 8 0 40.35 38.33 10.58 o 3 8 0 129.71 111.14 18.20 o 4 8 0 31.23 30.80 24.84 o 5 8 0 119.05 151.18 36.07 o 1 9 0 337.90 349.22 10.93 o 2 9 0 11.22 -2.00 9.33 o 3 9 0 455.10 468.79 25.84 o 4 9 0 155.77 183.58 31.96 o 5 9 0 25.57 98.25 51.52 o 0 10 0 78.86 93.11 10.12 o 1 10 0 13.17 18.65 7.62 o 2 10 0 168.70 173.33 14.25 o 3 10 0 49.25 30.43 18.29 o 4 10 0 0.57 10.10 24.54 o 5 10 0 19.64 18.38 40.20 o 1 11 0 458.43 465.12 18.22 o 2 11 0 72.74 61.05 18.12 o 3 11 0 302.69 363.62 40.93 o 4 11 0 76.16 77.17 27.98 o 5 11 0 422.33 312.28 46.16 o 0 12 0 3930.02 3805.08 137.25 o 1 12 0 211.10 219.43 21.67 o 2 12 0 134.97 141.49 17.77 o 3 12 0 479.07 468.95 41.63 o 4 12 0 20.08 35.47 27.37 o 1 13 0 52.27 57.93 21.98 o 2 13 0 135.27 135.03 22.78 o 3 13 0 392.37 365.44 44.04 o 4 13 0 4.47 68.48 46.90 o 0 14 0 183.60 216.76 23.16 o 1 14 0 727.61 685.25 31.02 o 2 14 0 7.34 -17.05 20.12 o 3 14 0 222.11 247.63 36.30 o 4 14 0 113.31 127.60 40.78 o 1 15 0 0.03 -29.03 27.25 o 2 15 0 166.93 156.80 39.76 o 3 15 0 290.44 263.06 40.87 o 4 15 0 63.52 67.32 51.46 o 0 16 0 6195.07 5154.46 296.16 o 1 16 0 154.68 162.31 35.32 o 2 16 0 2.50 -2.61 49.68 o 3 16 0 0.03 61.40 33.67 o 1 17 0 133.81 164.71 74.19 o 2 17 0 5.22 325.42 106.67 o 3 17 0 3.40 623.50 113.55 o 0 18 0 242.14 245.84 105.55 o 1 18 0 32.62 111.20 68.62 o 2 18 0 381.53 1214.72 116.39 o 0 20 0 246.16 243.85 104.58 o -5 0 1 14.01 60.44 53.98 o -3 0 1 0.78 17.90 10.58 o -1 0 1 3344.63 3131.37 63.39 o 1 0 1 2791.44 2491.48 52.33 o 3 0 1 147.38 174.84 16.96 o 5 0 1 153.56 100.71 59.57 o -5 1 1 29.99 -2.85 25.19 o -4 1 1 56.75 28.18 19.41 o -3 1 1 3.97 2.97 9.31 o -2 1 1 6.39 -3.06 6.95 o -1 1 1 186.61 210.19 17.98 o 0 1 1 120.09 50.30 6.90 o 1 1 1 821.99 791.71 20.11 o 2 1 1 0.31 -9.55 7.23 o 3 1 1 11.27 -12.92 8.51 o 4 1 1 54.39 49.51 19.07 o 5 1 1 0.17 26.57 53.42 o -5 2 1 44.77 18.81 22.08 o -4 2 1 123.01 156.22 20.96 o -3 2 1 432.59 473.33 18.46 o -2 2 1 3187.18 3189.32 54.89 o -1 2 1 423.22 365.01 16.15 o 0 2 1 2174.96 1998.29 27.32 o 1 2 1 9807.02 9615.36 149.31 o 2 2 1 7.83 4.79 8.09 o 3 2 1 31.14 33.52 11.35 o 4 2 1 17.07 5.94 19.93 o 5 2 1 419.68 500.54 58.67 o -5 3 1 21.09 23.13 20.20 o -4 3 1 158.72 162.74 19.30 o -3 3 1 32.69 19.51 10.18 o -2 3 1 6.91 -5.10 8.24 o -1 3 1 67.17 86.36 16.95 o 0 3 1 11046.92 11166.27 163.54 o 1 3 1 1981.36 1850.06 39.21 o 2 3 1 1.32 -13.09 8.71 o 3 3 1 363.98 370.80 18.30 o 4 3 1 2.14 -13.06 15.29 o 5 3 1 61.21 19.97 41.13 o -5 4 1 0.99 2.57 24.29 o -4 4 1 82.50 60.31 16.56 o -3 4 1 107.50 99.19 11.80 o -2 4 1 557.82 573.80 19.55 o -1 4 1 204.99 240.86 21.66 o 0 4 1 909.27 883.45 17.21 o 1 4 1 645.41 534.67 17.84 o 2 4 1 769.55 760.16 26.07 o 3 4 1 65.50 47.30 13.02 o 4 4 1 23.69 9.83 18.87 o 5 4 1 77.59 139.59 42.37 o -5 5 1 6.84 44.94 26.30 o -4 5 1 11.15 -11.85 15.50 o -3 5 1 468.61 475.74 18.34 o -2 5 1 282.60 323.71 15.62 o -1 5 1 968.34 974.92 18.56 o 0 5 1 24.67 24.03 3.93 o 1 5 1 15.38 7.42 8.21 o 2 5 1 335.31 360.23 19.51 o 3 5 1 209.57 224.71 17.74 o 4 5 1 313.55 342.43 28.97 o 5 5 1 21.62 2.64 27.02 o -5 6 1 2.88 -12.00 27.62 o -4 6 1 45.46 31.23 16.88 o -3 6 1 197.47 235.39 16.24 o -2 6 1 13.71 11.55 11.19 o -1 6 1 3464.64 3443.45 45.07 o 0 6 1 235.01 253.45 16.20 o 1 6 1 509.65 478.37 12.62 o 2 6 1 341.21 389.53 16.72 o 3 6 1 156.30 159.76 19.71 o 4 6 1 239.23 254.84 23.95 o 5 6 1 1.02 37.43 28.10 o -5 7 1 1.55 -39.77 28.07 o -4 7 1 217.30 216.65 23.78 o -3 7 1 11.34 4.45 13.12 o -2 7 1 74.24 102.19 13.79 o -1 7 1 591.13 610.30 14.06 o 0 7 1 379.90 370.76 12.01 o 1 7 1 256.29 297.02 11.84 o 2 7 1 1039.44 989.39 25.26 o 3 7 1 7.84 -17.59 12.46 o 4 7 1 49.89 25.91 18.00 o 5 7 1 100.58 125.40 34.09 o -5 8 1 0.37 -15.36 30.12 o -4 8 1 914.56 868.37 32.40 o -3 8 1 63.61 60.41 16.24 o -2 8 1 2896.92 3003.02 62.52 o -1 8 1 71.74 96.81 8.54 o 0 8 1 1092.45 1068.70 18.30 o 1 8 1 332.90 327.63 12.48 o 2 8 1 2320.26 2289.55 50.22 o 3 8 1 18.23 -4.53 14.31 o 4 8 1 366.06 342.45 28.98 o 5 8 1 5.25 35.72 28.43 o -5 9 1 1.79 -21.22 29.18 o -4 9 1 769.10 745.28 41.17 o -3 9 1 0.04 -10.11 14.37 o -2 9 1 0.41 -8.61 10.22 o -1 9 1 92.86 126.52 8.42 o 0 9 1 177.98 206.86 9.05 o 1 9 1 4.52 -0.65 6.68 o 2 9 1 333.24 320.19 18.20 o 3 9 1 0.46 -26.75 13.38 o 4 9 1 291.92 340.33 36.06 o 5 9 1 4.46 73.62 49.41 o -5 10 1 0.35 44.22 42.13 o -4 10 1 114.93 122.78 30.66 o -3 10 1 246.65 216.18 21.38 o -2 10 1 159.42 149.02 12.38 o -1 10 1 98.73 104.03 11.26 o 0 10 1 236.44 282.76 11.00 o 1 10 1 191.47 196.19 9.94 o 2 10 1 8.26 -3.71 9.12 o 3 10 1 8.70 -12.38 16.65 o 4 10 1 230.89 234.99 34.13 o 5 10 1 9.17 60.13 50.90 o -5 11 1 38.09 195.76 85.62 o -4 11 1 55.73 75.16 28.94 o -3 11 1 336.11 311.63 28.81 o -2 11 1 12.25 -0.45 13.50 o -1 11 1 248.03 273.88 20.31 o 0 11 1 35.15 33.93 6.36 o 1 11 1 284.53 289.98 11.90 o 2 11 1 572.60 521.10 18.43 o 3 11 1 11.08 -12.65 16.42 o 4 11 1 31.66 43.35 28.46 o -4 12 1 4.93 17.83 28.73 o -3 12 1 0.00 7.51 19.98 o -2 12 1 130.33 119.41 18.90 o -1 12 1 248.32 272.62 26.51 o 0 12 1 106.83 145.24 12.26 o 1 12 1 34.91 16.35 13.82 o 2 12 1 298.79 273.85 25.54 o 3 12 1 0.01 -4.35 17.78 o 4 12 1 65.90 81.76 29.07 o -4 13 1 24.76 29.14 30.87 o -3 13 1 331.34 354.57 47.53 o -2 13 1 26.58 19.98 17.63 o -1 13 1 336.47 343.35 25.81 o 0 13 1 506.40 519.56 17.36 o 1 13 1 0.20 -7.22 18.96 o 2 13 1 5.72 -3.32 20.83 o 3 13 1 179.90 204.30 36.48 o 4 13 1 28.00 44.77 36.31 o -4 14 1 3.83 84.81 31.89 o -3 14 1 0.03 12.11 34.01 o -2 14 1 968.64 922.67 62.93 o -1 14 1 22.68 5.13 22.43 o 0 14 1 821.03 831.33 22.88 o 1 14 1 990.43 870.73 33.47 o 2 14 1 182.85 189.53 34.19 o 3 14 1 42.98 44.05 28.76 o 4 14 1 42.57 78.57 41.04 o -4 15 1 13.86 49.97 33.11 o -3 15 1 42.40 48.82 34.27 o -2 15 1 156.87 134.49 33.84 o -1 15 1 102.10 85.69 32.22 o 0 15 1 210.02 202.47 58.31 o 1 15 1 8.88 2.14 28.10 o 2 15 1 4.14 13.65 26.76 o 3 15 1 0.55 41.99 50.24 o 4 15 1 10.40 704.18 125.33 o -3 16 1 33.54 68.03 49.41 o -2 16 1 11.13 -4.31 53.02 o -1 16 1 4.43 16.78 22.99 o 0 16 1 0.10 79.86 57.30 o 1 16 1 185.95 154.77 28.38 o 2 16 1 2.56 6.86 45.25 o 3 16 1 1.93 33.24 52.01 o -3 17 1 126.67 721.93 134.19 o -2 17 1 88.67 85.62 65.71 o -1 17 1 11.86 28.98 45.76 o 1 17 1 72.45 106.17 59.96 o 2 17 1 160.10 380.90 95.68 o 3 17 1 4.30 568.73 114.87 o -1 18 1 48.05 89.81 54.10 o 0 18 1 317.17 320.50 78.10 o 1 18 1 10.04 73.05 83.78 o 0 19 1 36.12 63.97 68.43 o 2 19 1 259.29 1429.17 176.90 o -1 20 1 0.04 20.80 104.53 o 0 20 1 43.59 131.08 81.81 o -6 0 2 178.37 218.25 62.37 o -4 0 2 117.88 109.02 24.04 o -2 0 2 780.42 794.62 28.53 o 2 0 2 133.05 155.83 18.01 o 4 0 2 119.85 105.51 41.44 o -5 1 2 47.77 50.53 23.40 o -4 1 2 98.37 88.32 18.73 o -3 1 2 0.00 -14.76 7.38 o -2 1 2 0.37 -8.63 7.00 o -1 1 2 2241.71 2041.03 30.15 o 0 1 2 8290.08 7985.98 226.90 o 1 1 2 15480.26 16592.84 259.04 o 2 1 2 54.11 37.72 7.53 o 3 1 2 9.96 -17.04 12.03 o 4 1 2 30.62 17.77 22.63 o 5 1 2 11.30 11.26 53.58 o -5 2 2 0.21 2.13 17.68 o -4 2 2 279.23 322.17 22.97 o -3 2 2 1.92 2.83 8.68 o -2 2 2 73.28 80.24 9.70 o -1 2 2 629.67 588.67 16.34 o 0 2 2 161.09 159.33 5.07 o 1 2 2 3281.62 3145.86 52.60 o 2 2 2 129.55 131.36 12.06 o 3 2 2 93.75 110.64 18.30 o 4 2 2 63.62 58.33 21.52 o 5 2 2 119.79 188.90 63.04 o -5 3 2 297.99 338.55 26.63 o -4 3 2 82.96 75.97 16.14 o -3 3 2 354.93 360.06 15.26 o -2 3 2 4.66 -3.16 7.10 o -1 3 2 165.31 204.07 18.06 o 0 3 2 2913.23 2710.94 34.32 o 1 3 2 14553.15 15185.41 232.13 o 2 3 2 28.36 35.79 9.77 o 3 3 2 10.70 -1.78 13.73 o 4 3 2 144.88 166.07 22.43 o 5 3 2 189.72 322.97 72.18 o -5 4 2 52.69 29.25 30.91 o -4 4 2 139.53 148.96 19.24 o -3 4 2 367.73 406.83 16.18 o -2 4 2 319.82 338.56 12.64 o -1 4 2 772.97 796.10 21.92 o 0 4 2 397.15 370.81 20.00 o 1 4 2 3476.45 3387.95 49.75 o 2 4 2 951.78 939.28 25.23 o 3 4 2 1.18 -16.46 12.85 o 4 4 2 35.64 21.06 20.06 o 5 4 2 216.27 234.87 69.81 o -5 5 2 318.96 367.86 36.13 o -4 5 2 3.58 -21.16 15.21 o -3 5 2 333.34 352.72 16.54 o -2 5 2 66.52 69.44 12.80 o -1 5 2 2385.90 2392.71 36.29 o 0 5 2 579.70 580.24 12.27 o 1 5 2 152.97 171.78 11.77 o 2 5 2 1867.68 1880.39 41.76 o 3 5 2 169.10 224.70 22.72 o 4 5 2 99.17 112.08 23.66 o 5 5 2 6.62 -12.92 41.87 o -5 6 2 90.95 56.47 32.53 o -4 6 2 387.65 425.88 27.25 o -3 6 2 150.09 152.62 14.03 o -2 6 2 834.29 850.04 25.22 o -1 6 2 735.76 698.55 14.87 o 0 6 2 1636.21 1568.45 22.34 o 1 6 2 214.46 233.47 13.21 o 2 6 2 19.90 -4.38 12.07 o 3 6 2 11.21 -2.35 14.01 o 4 6 2 206.92 198.92 27.74 o 5 6 2 1.87 -9.64 31.28 o -5 7 2 40.09 33.64 30.53 o -4 7 2 27.37 2.51 16.95 o -3 7 2 516.78 533.49 19.75 o -2 7 2 18.62 9.21 10.58 o -1 7 2 102.40 133.74 9.82 o 0 7 2 45.53 48.58 5.72 o 1 7 2 2617.42 2648.47 39.04 o 2 7 2 36.31 42.93 9.83 o 3 7 2 435.58 448.66 27.97 o 4 7 2 13.80 -0.28 18.11 o 5 7 2 27.33 32.33 33.33 o -5 8 2 4.00 -14.52 29.24 o -4 8 2 67.28 55.31 19.88 o -3 8 2 366.03 416.62 24.91 o -2 8 2 168.41 170.08 10.83 o -1 8 2 4881.06 5052.28 67.23 o 0 8 2 1309.30 1336.44 24.07 o 1 8 2 1720.53 1853.18 26.35 o 2 8 2 0.31 -17.08 9.49 o 3 8 2 64.60 35.60 14.95 o 4 8 2 1.78 -27.13 25.60 o 5 8 2 99.50 120.13 43.17 o -5 9 2 12.21 20.83 33.24 o -4 9 2 43.07 74.34 28.20 o -3 9 2 90.95 86.55 19.45 o -2 9 2 65.79 72.66 9.95 o -1 9 2 99.89 106.64 9.35 o 0 9 2 234.29 236.98 10.98 o 1 9 2 0.30 3.26 8.78 o 2 9 2 119.79 129.77 14.14 o 3 9 2 323.84 300.61 23.49 o 4 9 2 286.12 298.39 34.66 o 5 9 2 24.14 63.86 85.14 o -5 10 2 149.88 146.81 48.74 o -4 10 2 712.28 670.84 55.90 o -3 10 2 74.68 55.08 16.92 o -2 10 2 0.49 -9.56 10.32 o -1 10 2 302.63 326.73 19.63 o 0 10 2 2.77 1.79 7.51 o 1 10 2 9.85 13.88 11.15 o 2 10 2 688.45 667.19 18.08 o 3 10 2 296.52 305.54 25.23 o 4 10 2 44.23 30.85 31.12 o 5 10 2 18.90 228.94 342.88 o -5 11 2 577.70 830.66 67.66 o -4 11 2 11.13 31.60 30.01 o -3 11 2 112.36 104.57 22.74 o -2 11 2 309.85 326.16 23.18 o -1 11 2 326.18 338.46 20.08 o 0 11 2 210.67 234.90 12.37 o 1 11 2 69.43 62.57 11.65 o 2 11 2 2.37 -12.39 11.79 o 3 11 2 14.33 3.82 17.85 o 4 11 2 3.20 -13.00 25.02 o -4 12 2 0.58 0.67 31.45 o -3 12 2 127.84 115.70 29.00 o -2 12 2 790.61 684.67 27.36 o -1 12 2 32.38 23.96 11.15 o 0 12 2 114.10 106.93 10.41 o 1 12 2 441.62 388.41 19.93 o 2 12 2 124.91 130.93 16.45 o 3 12 2 37.95 40.18 19.62 o 4 12 2 195.11 205.90 36.08 o -4 13 2 8.07 16.07 29.78 o -3 13 2 0.81 10.77 28.31 o -2 13 2 388.58 355.34 35.65 o -1 13 2 770.63 717.25 23.36 o 0 13 2 6.47 15.97 22.73 o 1 13 2 223.29 204.19 21.74 o 2 13 2 87.76 84.71 21.15 o 3 13 2 10.19 -14.21 26.29 o 4 13 2 14.35 55.07 30.47 o -4 14 2 2.84 24.29 39.06 o -3 14 2 0.59 37.91 45.45 o -2 14 2 65.86 60.25 28.49 o -1 14 2 365.70 387.57 31.65 o 0 14 2 67.50 74.73 12.77 o 1 14 2 650.28 609.75 29.73 o 2 14 2 683.39 627.93 30.25 o 3 14 2 119.49 126.76 32.25 o 4 14 2 50.18 113.69 80.11 o -4 15 2 185.57 256.97 49.11 o -3 15 2 29.64 23.28 45.71 o -2 15 2 163.36 162.17 40.68 o -1 15 2 6.42 -12.92 23.51 o 0 15 2 1795.17 1831.50 124.93 o 1 15 2 1007.16 928.26 45.87 o 2 15 2 5.06 -1.58 29.59 o 3 15 2 30.93 62.32 31.81 o -3 16 2 106.79 131.01 75.89 o -2 16 2 3.17 28.19 48.49 o -1 16 2 523.75 493.23 35.00 o 0 16 2 701.15 1203.65 119.54 o 1 16 2 92.59 98.01 27.97 o 2 16 2 3.31 4.48 27.68 o 3 16 2 10.43 107.63 90.61 o -3 17 2 16.71 76.82 55.45 o -2 17 2 209.53 234.18 60.46 o -1 17 2 12.64 -4.10 45.26 o 0 17 2 183.14 221.92 107.13 o 1 17 2 235.97 284.37 120.26 o 2 17 2 334.53 530.39 132.04 o 3 17 2 27.10 426.25 233.44 o -2 18 2 3.97 308.31 165.85 o -1 18 2 1.36 58.10 55.31 o 1 18 2 219.15 240.82 80.55 o 2 18 2 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