#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217832.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_2217832_Fobs loop_ _publ_author_name 'Navarrete-V\'azquez, Gabriel' 'Moreno-Diaz, Hermenegilda' 'Estrada-Soto, Samuel' 'Tlahuext, Hugo' _publ_section_title ; 2-(2-Benzyloxyphenyl)-1H-benzimidazole ; _journal_coeditor_code SJ2464 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o608 _journal_volume 64 _journal_year 2008 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.524 _cell_angle_gamma 90.000 _cell_length_a 11.5256 _cell_length_b 17.2099 _cell_length_c 15.8660 _exptl_crystal_F_000 1264.00 _reflns_d_resolution_high 0.8347 _[local]_cod_data_source_file sj2464Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sad in Cc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 347.63 _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+1/2' 'x+1/2, y+1/2, 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 4628.99 4721.24 64.87 o 4 0 0 839.70 861.62 41.75 o 6 0 0 952.72 993.04 42.52 o 8 0 0 31.13 44.20 16.02 o 10 0 0 533.93 561.11 138.79 o 12 0 0 932.97 838.69 175.57 o 1 1 0 1757.85 1743.69 91.34 o 3 1 0 4905.52 5165.83 63.59 o 5 1 0 1828.47 1837.60 43.74 o 7 1 0 586.08 586.86 27.89 o 9 1 0 22.91 37.06 10.82 o 11 1 0 1261.87 1169.62 125.01 o 13 1 0 188.63 213.71 45.60 o 0 2 0 56.84 59.31 8.30 o 2 2 0 435.97 447.85 18.32 o 4 2 0 566.74 558.45 21.06 o 6 2 0 1801.40 1959.57 48.73 o 8 2 0 492.02 494.02 37.40 o 10 2 0 136.93 102.93 33.90 o 12 2 0 1967.07 2112.19 159.21 o 1 3 0 23291.21 23913.74 201.68 o 3 3 0 5754.78 5832.83 81.42 o 5 3 0 4292.42 4458.32 73.28 o 7 3 0 756.40 713.30 29.93 o 9 3 0 220.92 274.98 43.52 o 11 3 0 769.77 806.99 120.76 o 13 3 0 540.61 631.54 100.22 o 0 4 0 342.12 315.55 29.66 o 4 4 0 229.88 269.07 21.02 o 6 4 0 415.89 428.65 22.99 o 8 4 0 1741.41 1792.23 71.13 o 10 4 0 893.45 927.62 75.70 o 12 4 0 458.61 512.54 82.47 o 1 5 0 861.55 807.24 40.52 o 3 5 0 713.51 658.38 68.80 o 5 5 0 1533.51 1562.25 55.48 o 7 5 0 530.98 511.77 45.38 o 9 5 0 1272.21 1229.19 119.22 o 11 5 0 1453.83 1307.34 128.16 o 13 5 0 39.14 62.99 24.91 o 0 6 0 252.86 260.98 33.22 o 2 6 0 1918.33 1865.48 55.29 o 4 6 0 2010.50 2190.04 77.20 o 6 6 0 1833.33 1916.99 68.46 o 8 6 0 441.33 422.68 45.29 o 10 6 0 401.03 401.53 80.10 o 12 6 0 245.48 251.07 47.87 o 1 7 0 487.65 494.95 36.04 o 3 7 0 3058.93 3147.48 80.83 o 5 7 0 2000.69 2284.81 91.34 o 7 7 0 43.59 28.82 14.83 o 9 7 0 2066.28 2033.76 140.41 o 11 7 0 536.94 662.36 108.51 o 0 8 0 12999.44 14548.42 345.20 o 2 8 0 2581.19 2679.22 76.74 o 4 8 0 168.75 211.12 21.97 o 6 8 0 70.29 68.05 12.33 o 8 8 0 933.68 1027.77 94.21 o 10 8 0 106.19 126.17 30.78 o 12 8 0 277.72 364.17 68.80 o 1 9 0 516.28 593.59 79.48 o 3 9 0 739.88 794.46 43.36 o 5 9 0 262.46 294.84 28.85 o 7 9 0 300.17 352.31 64.62 o 9 9 0 234.33 261.73 56.58 o 11 9 0 383.30 459.05 90.75 o 0 10 0 230.69 279.96 60.50 o 2 10 0 1564.77 1765.43 68.50 o 4 10 0 1453.31 1465.51 63.57 o 6 10 0 1994.54 1983.18 114.86 o 8 10 0 352.76 366.06 70.70 o 10 10 0 86.56 120.70 39.74 o 12 10 0 3.79 16.75 27.88 o 1 11 0 54.30 60.76 14.17 o 3 11 0 446.64 479.54 40.41 o 5 11 0 2807.25 2731.62 94.76 o 7 11 0 180.20 172.09 41.46 o 9 11 0 131.05 138.78 27.63 o 11 11 0 41.44 106.48 29.06 o 0 12 0 1005.39 1037.99 100.83 o 2 12 0 858.63 756.57 61.08 o 4 12 0 3450.48 3501.47 127.41 o 6 12 0 207.63 277.91 54.71 o 8 12 0 429.95 496.39 79.04 o 10 12 0 263.43 314.66 58.26 o 1 13 0 122.40 151.93 26.19 o 3 13 0 4519.36 4132.67 124.69 o 5 13 0 773.14 810.44 51.35 o 7 13 0 177.40 166.42 41.01 o 9 13 0 784.96 779.29 82.07 o 0 14 0 659.49 669.33 59.10 o 2 14 0 35.04 36.22 10.62 o 4 14 0 150.04 133.63 25.60 o 6 14 0 632.96 680.96 74.72 o 8 14 0 1001.84 901.66 91.79 o 10 14 0 361.82 377.68 62.27 o 1 15 0 2160.95 2148.08 93.61 o 3 15 0 448.43 447.48 51.29 o 5 15 0 1567.27 1552.28 108.08 o 7 15 0 661.23 613.19 70.76 o 9 15 0 589.30 683.36 142.35 o 0 16 0 1175.64 1012.79 77.96 o 2 16 0 232.83 260.04 35.91 o 4 16 0 1061.18 1055.50 61.78 o 6 16 0 96.55 117.45 32.03 o 8 16 0 439.78 513.49 53.26 o 1 17 0 433.74 456.56 46.77 o 3 17 0 107.64 135.74 18.15 o 5 17 0 56.00 92.49 21.52 o 7 17 0 176.28 170.82 43.89 o 0 18 0 137.95 164.49 33.13 o 2 18 0 719.88 676.21 43.71 o 4 18 0 118.56 180.25 40.53 o 6 18 0 328.32 466.20 97.27 o 1 19 0 299.32 271.12 28.76 o 3 19 0 728.66 807.18 55.44 o 5 19 0 318.17 221.83 56.94 o 0 20 0 8.66 48.64 20.17 o 2 20 0 326.00 318.63 38.60 o -13 1 1 1215.83 1149.17 124.31 o -11 1 1 554.39 633.77 105.20 o -9 1 1 370.33 423.03 43.05 o -7 1 1 3965.67 4208.24 84.27 o -5 1 1 199.31 199.26 11.98 o -3 1 1 1829.44 1773.40 31.35 o -1 1 1 3884.61 3757.21 57.31 o 1 1 1 6757.01 7049.29 67.82 o 3 1 1 15232.82 15549.87 181.10 o 5 1 1 228.74 261.32 22.63 o 7 1 1 1613.09 1691.28 64.96 o 9 1 1 383.20 416.55 36.29 o 11 1 1 1583.37 1578.96 131.78 o 13 1 1 308.45 262.75 107.95 o -12 2 1 692.87 746.75 109.12 o -10 2 1 2715.76 2365.27 173.20 o -8 2 1 1707.83 1643.79 63.79 o -6 2 1 5.80 25.64 5.12 o -4 2 1 361.02 342.30 15.60 o -2 2 1 8522.94 8210.20 107.58 o 0 2 1 893.81 885.78 22.84 o 2 2 1 19051.55 19576.10 194.60 o 4 2 1 4967.17 4834.63 67.66 o 6 2 1 1747.75 1846.87 43.70 o 8 2 1 47.00 71.01 16.75 o 10 2 1 2277.69 2120.62 106.18 o 12 2 1 967.97 1083.29 103.37 o -13 3 1 31.20 84.32 27.02 o -11 3 1 1068.86 1062.22 117.81 o -9 3 1 199.61 192.16 36.16 o -7 3 1 296.77 310.96 19.83 o -5 3 1 3374.75 3791.36 76.96 o -3 3 1 280.34 286.75 21.69 o 1 3 1 56278.78 58170.16 524.91 o 3 3 1 2540.53 2653.30 48.12 o 5 3 1 4090.45 4279.86 76.89 o 7 3 1 895.76 924.51 47.98 o 9 3 1 421.54 451.88 38.06 o 11 3 1 810.07 814.93 120.57 o 13 3 1 12.74 14.32 32.03 o -12 4 1 52.74 89.81 27.43 o -10 4 1 73.81 70.90 32.42 o -8 4 1 609.29 657.40 52.02 o -6 4 1 5478.18 5603.96 103.75 o -4 4 1 6184.23 6117.81 158.31 o -2 4 1 1479.15 1388.79 42.62 o 0 4 1 904.90 1038.55 32.18 o 2 4 1 907.63 795.53 42.06 o 4 4 1 89.40 82.99 8.31 o 6 4 1 2955.14 3208.73 70.12 o 8 4 1 126.17 166.84 27.09 o 10 4 1 66.74 70.83 18.54 o 12 4 1 328.18 349.62 66.34 o -13 5 1 272.51 268.23 48.26 o -11 5 1 299.29 292.67 65.87 o -9 5 1 231.40 184.02 51.01 o -7 5 1 531.36 517.28 30.83 o -5 5 1 1961.59 1825.08 66.22 o -3 5 1 2580.51 2678.38 70.94 o -1 5 1 3498.15 3186.05 174.82 o 1 5 1 674.35 557.50 32.49 o 3 5 1 3659.92 3634.56 76.46 o 5 5 1 1005.80 1047.87 37.03 o 7 5 1 118.98 177.09 27.32 o 9 5 1 1656.33 1570.01 72.08 o 11 5 1 321.11 378.20 73.96 o 13 5 1 329.65 480.11 79.55 o -12 6 1 1529.92 1421.71 124.51 o -10 6 1 126.21 151.65 38.34 o -8 6 1 662.30 616.62 93.06 o -6 6 1 873.60 903.35 48.19 o -4 6 1 822.68 770.06 40.07 o -2 6 1 1146.51 1195.12 54.12 o 0 6 1 1799.74 1721.56 64.68 o 2 6 1 8493.60 9095.90 170.91 o 4 6 1 3885.60 4295.09 92.25 o 6 6 1 636.62 706.49 85.68 o 8 6 1 445.04 477.85 48.01 o 10 6 1 392.42 494.21 85.80 o 12 6 1 718.99 845.62 93.60 o -11 7 1 434.89 453.33 84.88 o -9 7 1 1747.79 1568.14 123.73 o -7 7 1 670.62 632.93 87.88 o -5 7 1 1929.74 1951.35 78.27 o -3 7 1 425.82 436.57 28.23 o -1 7 1 580.54 574.13 31.09 o 1 7 1 2152.25 2308.43 81.58 o 3 7 1 1394.09 1339.20 49.32 o 5 7 1 169.51 174.32 40.25 o 7 7 1 524.59 331.88 168.45 o 9 7 1 18.74 22.89 53.38 o 11 7 1 56.64 65.70 54.57 o -12 8 1 203.82 283.38 50.25 o -10 8 1 451.31 437.01 81.63 o -8 8 1 960.80 884.96 96.68 o -6 8 1 911.15 981.14 52.76 o -4 8 1 2405.48 2429.41 79.29 o -2 8 1 2096.67 2118.63 115.77 o 0 8 1 5199.43 5632.97 113.36 o 2 8 1 3876.01 4000.07 144.72 o 4 8 1 26.15 22.05 7.91 o 6 8 1 406.85 485.11 70.01 o 8 8 1 1511.77 1289.48 158.96 o 10 8 1 846.15 929.21 99.95 o 12 8 1 466.40 478.30 75.49 o -11 9 1 190.01 217.14 58.13 o -9 9 1 103.94 93.03 28.31 o -7 9 1 67.40 52.35 22.96 o -5 9 1 159.43 148.84 24.26 o -3 9 1 257.37 311.07 30.27 o -1 9 1 5180.86 5442.23 118.36 o 1 9 1 93.82 115.68 24.76 o 3 9 1 2483.20 2574.52 78.91 o 5 9 1 1097.27 1140.03 56.49 o 7 9 1 996.47 931.86 81.78 o 9 9 1 1634.56 1377.26 173.20 o 11 9 1 40.07 95.24 49.23 o -12 10 1 155.54 185.64 30.89 o -10 10 1 226.67 305.15 58.92 o -8 10 1 439.39 427.66 74.28 o -6 10 1 379.74 427.74 37.78 o -4 10 1 947.34 957.19 51.43 o -2 10 1 811.05 911.72 63.29 o 0 10 1 482.17 523.31 35.24 o 2 10 1 111.95 122.19 29.32 o 4 10 1 512.73 490.08 35.97 o 6 10 1 659.68 662.93 67.71 o 8 10 1 9.54 27.55 14.82 o 10 10 1 1170.82 812.16 244.37 o 12 10 1 110.09 191.55 37.96 o -11 11 1 20.10 18.25 52.20 o -9 11 1 693.39 749.88 84.24 o -7 11 1 2009.31 2063.96 126.83 o -5 11 1 2747.88 2686.73 96.51 o -3 11 1 1801.25 1918.05 92.51 o -1 11 1 1156.33 1116.74 56.67 o 1 11 1 42.38 70.87 19.59 o 3 11 1 1132.76 1180.72 57.54 o 5 11 1 90.76 95.23 18.06 o 7 11 1 1694.83 1716.03 112.04 o 9 11 1 281.82 354.05 62.39 o 11 11 1 300.25 239.89 44.71 o -10 12 1 495.83 590.36 90.12 o -8 12 1 642.23 693.00 113.88 o -6 12 1 487.19 569.92 80.06 o -4 12 1 1711.44 1582.74 73.33 o -2 12 1 440.00 450.83 41.38 o 0 12 1 97.76 76.85 27.18 o 2 12 1 230.44 291.51 37.18 o 4 12 1 301.07 285.96 35.88 o 6 12 1 3261.30 3089.84 149.92 o 8 12 1 373.68 364.11 70.58 o 10 12 1 175.29 151.84 31.00 o -9 13 1 340.52 419.00 67.94 o -7 13 1 1326.88 1367.68 103.70 o -5 13 1 989.38 1019.76 59.96 o -3 13 1 167.32 160.03 27.99 o -1 13 1 1031.42 1006.20 58.16 o 1 13 1 159.61 183.30 31.51 o 3 13 1 749.01 684.07 46.08 o 5 13 1 3465.71 3204.96 150.48 o 7 13 1 13.88 26.44 14.52 o 9 13 1 69.43 114.08 25.00 o -10 14 1 335.28 380.23 59.76 o -8 14 1 743.64 745.84 112.10 o -6 14 1 364.72 384.10 65.17 o -4 14 1 101.53 126.94 22.81 o -2 14 1 1628.71 1569.40 77.13 o 0 14 1 134.54 120.14 23.00 o 2 14 1 374.80 359.67 43.89 o 4 14 1 499.10 564.34 44.83 o 6 14 1 636.02 625.11 71.52 o 8 14 1 56.84 43.50 18.47 o 10 14 1 454.99 616.86 130.49 o -9 15 1 173.49 221.35 53.38 o -7 15 1 357.70 368.37 60.71 o -5 15 1 1251.80 1281.10 72.68 o -3 15 1 191.85 208.13 32.61 o -1 15 1 1786.78 1644.60 81.78 o 1 15 1 1916.70 1868.65 74.77 o 3 15 1 974.95 981.56 59.93 o 5 15 1 170.87 152.27 34.68 o 7 15 1 899.63 854.41 80.30 o 9 15 1 92.26 126.93 47.45 o -8 16 1 365.30 459.93 71.69 o -6 16 1 83.07 93.80 33.43 o -4 16 1 37.25 62.03 12.20 o -2 16 1 1427.27 1514.25 80.22 o 0 16 1 610.42 656.76 52.99 o 2 16 1 18.74 18.34 9.03 o 4 16 1 318.84 322.16 39.21 o 6 16 1 69.10 15.42 28.47 o 8 16 1 52.95 65.24 39.15 o -7 17 1 5.32 -12.64 17.94 o -5 17 1 337.14 389.09 62.14 o -3 17 1 2713.67 2325.89 277.74 o -1 17 1 441.82 470.08 55.02 o 1 17 1 60.31 94.32 16.75 o 3 17 1 1131.63 1088.29 57.67 o 5 17 1 245.03 247.93 72.36 o 7 17 1 137.51 125.74 52.20 o -6 18 1 378.47 417.05 60.12 o -4 18 1 81.84 111.96 18.95 o -2 18 1 269.19 310.50 38.70 o 0 18 1 31.64 52.87 11.19 o 2 18 1 52.79 61.85 12.50 o 4 18 1 162.59 190.87 58.72 o 6 18 1 171.16 233.11 48.64 o -5 19 1 50.71 60.04 18.81 o -3 19 1 69.16 41.77 24.27 o -1 19 1 96.71 103.20 16.81 o 1 19 1 16.61 46.65 12.67 o 3 19 1 122.54 106.50 18.79 o 5 19 1 233.56 266.89 51.60 o -2 20 1 219.05 300.08 48.10 o 0 20 1 297.65 333.34 39.94 o 2 20 1 272.64 347.58 41.40 o -12 0 2 441.15 328.60 83.04 o -10 0 2 256.27 288.26 92.53 o -8 0 2 2275.28 2308.63 135.85 o -6 0 2 2513.64 2724.03 112.20 o -4 0 2 3148.74 3469.86 99.54 o 0 0 2 26855.47 26830.08 382.73 o 2 0 2 103049.40 106153.71 1386.77 o 4 0 2 551.74 477.39 37.99 o 6 0 2 1809.56 1778.03 91.49 o 8 0 2 1379.59 1426.26 136.42 o 10 0 2 492.22 507.62 61.02 o 12 0 2 241.68 368.93 93.72 o -13 1 2 375.74 400.96 86.60 o -11 1 2 191.14 230.62 53.87 o -9 1 2 261.96 341.85 74.53 o -7 1 2 1151.67 1208.75 36.27 o -5 1 2 2582.30 2596.75 52.61 o -3 1 2 9272.77 9497.79 120.81 o -1 1 2 8412.43 8706.76 88.22 o 1 1 2 4588.42 4599.06 70.89 o 3 1 2 42000.49 42995.22 443.47 o 5 1 2 678.84 637.71 34.75 o 7 1 2 1372.69 1295.65 58.11 o 9 1 2 702.54 740.39 51.98 o 11 1 2 270.31 349.57 74.20 o 13 1 2 454.20 477.44 80.94 o -12 2 2 596.20 651.75 109.95 o -10 2 2 350.97 406.63 82.62 o -8 2 2 826.75 820.86 41.97 o -6 2 2 500.85 495.47 24.69 o -4 2 2 1293.45 1190.54 32.43 o -2 2 2 32722.80 32606.66 579.69 o 0 2 2 15331.54 15052.04 291.06 o 2 2 2 31885.13 32801.94 242.42 o 4 2 2 7324.51 7316.38 117.71 o 6 2 2 4242.47 4203.96 167.85 o 8 2 2 216.22 205.64 31.40 o 10 2 2 1636.80 1466.35 71.64 o 12 2 2 35.39 90.16 27.93 o -13 3 2 11.30 19.31 23.90 o -11 3 2 1671.70 1607.67 133.70 o -9 3 2 188.81 218.92 58.08 o -7 3 2 775.03 770.76 40.58 o -5 3 2 1314.04 1405.46 40.24 o -3 3 2 1767.79 1674.97 47.44 o -1 3 2 237.90 234.94 12.86 o 1 3 2 6856.77 6922.58 76.77 o 3 3 2 14952.05 15618.03 290.34 o 5 3 2 2592.81 2656.28 74.94 o 7 3 2 15.36 29.91 10.24 o 9 3 2 1723.49 1593.52 97.60 o 11 3 2 451.38 514.46 55.98 o 13 3 2 201.59 278.59 52.37 o 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28.47 o 4 6 2 5352.74 5667.79 105.25 o 6 6 2 1121.85 1077.02 63.35 o 8 6 2 19.15 30.44 14.10 o 10 6 2 1056.07 987.99 123.82 o 12 6 2 349.83 381.86 66.37 o -11 7 2 2973.47 2863.79 184.33 o -9 7 2 593.85 540.81 91.13 o -7 7 2 315.38 338.74 33.83 o -5 7 2 1982.55 2142.73 79.14 o -3 7 2 4157.83 4490.31 104.22 o -1 7 2 1571.99 1561.20 54.85 o 1 7 2 569.26 599.66 31.83 o 3 7 2 2320.58 2688.50 95.57 o 5 7 2 241.30 254.90 21.11 o 7 7 2 754.80 704.29 76.36 o 9 7 2 525.28 562.52 54.35 o 11 7 2 74.35 259.79 81.85 o -12 8 2 196.08 143.84 38.55 o -10 8 2 176.90 147.88 43.57 o -8 8 2 45.27 56.72 21.80 o -6 8 2 901.67 744.30 49.81 o -4 8 2 474.75 560.82 38.83 o -2 8 2 3336.96 3752.98 122.87 o 0 8 2 822.64 893.16 42.36 o 2 8 2 2177.95 2338.11 89.19 o 4 8 2 637.39 623.84 34.37 o 6 8 2 354.33 383.85 60.93 o 8 8 2 30.80 56.81 22.23 o 10 8 2 25.00 35.88 18.31 o 12 8 2 122.98 105.72 23.34 o -11 9 2 1178.87 1040.27 114.78 o -9 9 2 60.89 72.59 25.00 o -7 9 2 206.14 232.07 50.73 o -5 9 2 528.14 606.80 42.85 o 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