#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/03/2230398.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_2230398_Fobs loop_ _publ_author_name 'Rivera, Augusto' 'Quiroga, Diego' 'R\'ios-Motta, Jaime' 'Du\RS,7aRS)-2,3,3a,4,5,6,7,7a-octahydro-1H-1,3-benzimidazole-1,3-diyl]bis(methylene)]}diphenol ; _journal_coeditor_code KJ2178 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1542 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 108.053(3) _cell_angle_beta 91.319(2) _cell_angle_gamma 97.437(2) _cell_length_a 5.46050(10) _cell_length_b 12.4661(3) _cell_length_c 14.3363(4) _exptl_crystal_F_000 396 _reflns_d_resolution_high 0.8367 _[local]_cod_data_source_file kj2178Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 124.56 _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 1 0 0 0.25 0.48 0.27 < 2 0 0 63.54 59.62 1.28 o 3 0 0 227.81 254.52 3.79 o 4 0 0 273.13 261.22 2.75 o 5 0 0 46.44 42.93 1.72 o 6 0 0 23.13 22.80 1.71 o -6 1 0 53.17 54.13 2.16 o -5 1 0 26.00 26.11 1.27 o -4 1 0 208.08 192.79 2.63 o -3 1 0 13.11 15.18 1.18 o -2 1 0 127.62 115.88 1.96 o -1 1 0 210.32 217.88 2.71 o 0 1 0 38.11 39.82 0.82 o 1 1 0 2436.98 2407.86 8.32 o 2 1 0 0.22 0.85 0.42 < 3 1 0 0.00 0.54 0.44 < 4 1 0 117.31 135.48 2.30 o 5 1 0 261.75 268.50 4.59 o 6 1 0 6.24 9.42 1.21 o -6 2 0 14.90 13.80 1.40 o -5 2 0 39.31 38.20 1.41 o -4 2 0 128.06 118.62 2.13 o -3 2 0 444.46 455.38 6.31 o -2 2 0 0.11 0.35 0.50 < -1 2 0 258.77 249.35 3.19 o 0 2 0 119.93 117.70 1.87 o 1 2 0 517.81 474.47 3.51 o 2 2 0 37.34 30.35 1.30 o 3 2 0 0.76 -0.27 0.37 < 4 2 0 39.65 36.46 1.62 o 5 2 0 1.42 2.34 0.96 < 6 2 0 0.87 -0.62 0.85 < -6 3 0 16.29 14.69 0.87 o -5 3 0 73.90 73.39 2.21 o -4 3 0 78.63 86.42 1.69 o -3 3 0 276.81 294.73 4.18 o -2 3 0 17.38 13.81 1.00 o -1 3 0 3.89 4.25 0.75 o 0 3 0 4653.08 4354.81 14.01 o 1 3 0 314.30 287.85 2.26 o 2 3 0 286.99 287.24 2.81 o 3 3 0 8.47 15.05 0.95 o 4 3 0 173.19 180.09 3.48 o 5 3 0 20.48 16.94 1.41 o -6 4 0 7.00 7.40 0.80 o -5 4 0 446.08 487.26 4.84 o -4 4 0 10.46 9.81 0.77 o -3 4 0 218.81 245.33 2.49 o -2 4 0 410.75 410.93 3.41 o -1 4 0 246.30 236.01 3.03 o 0 4 0 91.53 90.25 1.64 o 1 4 0 752.53 658.42 3.94 o 2 4 0 1080.33 1197.72 8.68 o 3 4 0 2.90 2.44 0.67 o 4 4 0 31.40 26.33 1.52 o 5 4 0 52.54 58.07 1.96 o -6 5 0 5.78 6.65 0.75 o -5 5 0 1.91 1.88 0.75 < -4 5 0 181.60 184.78 2.91 o -3 5 0 1.02 0.42 0.41 < -2 5 0 255.74 276.59 3.03 o -1 5 0 71.68 84.65 1.78 o 0 5 0 50.33 51.23 1.44 o 1 5 0 79.57 65.11 2.01 o 2 5 0 784.54 798.30 4.60 o 3 5 0 16.61 15.18 1.76 o 4 5 0 72.94 72.55 2.34 o 5 5 0 106.85 106.59 3.31 o -6 6 0 6.04 6.24 0.65 o -5 6 0 24.46 25.65 1.39 o -4 6 0 4.61 3.19 0.76 o -3 6 0 44.34 39.17 1.05 o -2 6 0 14.29 10.16 0.62 o -1 6 0 276.82 270.86 3.57 o 0 6 0 66.10 57.14 1.71 o 1 6 0 180.80 205.46 2.64 o 2 6 0 383.95 397.66 3.40 o 3 6 0 11.75 12.42 1.04 o 4 6 0 13.38 11.19 1.21 o 5 6 0 54.11 56.00 2.90 o -6 7 0 21.35 20.52 0.93 o -5 7 0 158.46 167.48 3.36 o -4 7 0 64.61 64.65 1.91 o -3 7 0 2.45 1.31 0.45 < -2 7 0 386.75 384.45 3.14 o -1 7 0 4.84 11.91 0.60 o 0 7 0 181.49 209.41 2.07 o 1 7 0 56.54 50.70 1.22 o 2 7 0 7.12 7.77 0.62 o 3 7 0 99.69 93.17 2.02 o 4 7 0 5.75 3.32 0.94 o 5 7 0 28.09 31.76 1.98 o -5 8 0 0.99 1.82 0.67 < -4 8 0 1.20 -0.28 0.92 < -3 8 0 4.84 4.70 0.58 o -2 8 0 3.13 3.13 0.55 o -1 8 0 8.78 8.01 0.57 o 0 8 0 330.52 348.12 2.52 o 1 8 0 9.18 8.54 0.66 o 2 8 0 18.10 16.22 0.87 o 3 8 0 114.76 108.27 2.91 o 4 8 0 200.37 184.84 4.17 o -5 9 0 15.60 16.60 0.89 o -4 9 0 1.98 0.97 0.82 < -3 9 0 106.69 95.60 1.92 o -2 9 0 13.11 15.45 1.13 o -1 9 0 38.89 42.85 1.16 o 0 9 0 881.45 942.33 4.40 o 1 9 0 75.66 71.75 1.56 o 2 9 0 28.85 27.38 0.98 o 3 9 0 0.04 -0.26 0.69 < 4 9 0 87.19 87.20 2.69 o -5 10 0 65.39 65.50 1.56 o -4 10 0 140.64 147.45 2.54 o -3 10 0 41.72 36.32 1.26 o -2 10 0 201.60 186.50 3.08 o -1 10 0 44.46 37.71 1.08 o 0 10 0 244.00 264.70 2.74 o 1 10 0 90.00 95.88 1.67 o 2 10 0 0.06 -0.19 0.47 < 3 10 0 3.25 5.87 0.95 o -4 11 0 30.11 28.58 1.24 o -3 11 0 1.17 1.27 0.54 < -2 11 0 101.24 100.06 2.27 o -1 11 0 442.43 481.14 4.08 o 0 11 0 241.02 254.17 3.18 o 1 11 0 10.19 12.52 0.79 o 2 11 0 78.48 80.88 1.75 o 3 11 0 1.33 1.74 0.85 < -4 12 0 3.37 4.30 0.68 o -3 12 0 12.09 14.18 1.01 o -2 12 0 3.32 3.02 0.60 o -1 12 0 11.53 11.85 0.90 o 0 12 0 35.95 35.71 1.34 o 1 12 0 34.71 36.16 1.28 o 2 12 0 12.05 12.72 0.89 o -3 13 0 31.70 29.72 1.38 o -2 13 0 8.11 6.90 0.62 o -1 13 0 36.92 33.36 1.45 o 0 13 0 0.02 0.50 0.61 < 1 13 0 44.02 44.26 1.56 o -1 14 0 4.58 4.07 0.69 o 0 14 0 4.73 4.58 0.70 o 0 -14 1 21.11 18.41 1.20 o 1 -14 1 17.75 16.60 1.17 o 2 -14 1 20.21 20.47 1.77 o -1 -13 1 47.67 51.97 1.81 o 0 -13 1 2.13 2.59 0.72 o 1 -13 1 58.75 59.18 1.61 o 2 -13 1 20.03 20.21 1.15 o 3 -13 1 54.72 58.37 1.99 o -2 -12 1 17.13 17.41 1.02 o -1 -12 1 17.70 17.60 1.03 o 0 -12 1 95.92 99.58 1.98 o 1 -12 1 5.57 5.77 0.61 o 2 -12 1 0.64 0.71 0.66 < 3 -12 1 8.48 9.32 1.14 o 4 -12 1 13.67 14.20 1.07 o -3 -11 1 7.89 5.21 0.84 o -2 -11 1 71.11 75.06 1.70 o -1 -11 1 27.72 26.29 1.01 o 0 -11 1 1473.11 1598.00 7.74 o 1 -11 1 307.46 328.56 2.95 o 2 -11 1 13.36 12.61 0.86 o 3 -11 1 118.85 117.91 2.40 o 4 -11 1 58.00 71.38 2.50 o -4 -10 1 2.15 3.21 0.91 o -3 -10 1 0.01 0.91 0.69 < -2 -10 1 1.33 0.48 0.50 < -1 -10 1 162.51 162.83 2.26 o 0 -10 1 23.73 27.29 1.03 o 1 -10 1 0.27 1.00 0.52 < 2 -10 1 31.72 34.13 1.26 o 3 -10 1 114.95 115.17 1.91 o 4 -10 1 45.03 37.97 1.39 o 5 -10 1 1.93 1.84 0.49 o -4 -9 1 3.71 2.65 1.08 < -3 -9 1 2.94 3.01 0.69 o -2 -9 1 129.66 126.22 2.04 o -1 -9 1 457.86 482.89 3.63 o 0 -9 1 3.89 2.42 0.43 o 1 -9 1 137.81 144.91 1.95 o 2 -9 1 14.48 15.03 0.79 o 3 -9 1 0.34 1.72 0.49 o 4 -9 1 2.43 2.70 0.85 o 5 -9 1 263.74 275.24 3.64 o -4 -8 1 0.01 -0.66 0.82 < -3 -8 1 6.36 2.96 0.67 o -2 -8 1 38.30 34.00 1.19 o -1 -8 1 220.70 223.87 2.32 o 0 -8 1 154.10 153.96 1.66 o 1 -8 1 17.95 17.22 0.73 o 2 -8 1 7.73 7.93 0.54 o 3 -8 1 11.95 12.83 0.88 o 4 -8 1 8.12 8.34 1.09 o 5 -8 1 0.31 1.25 0.53 < -5 -7 1 5.26 3.40 0.90 o -4 -7 1 44.28 50.74 2.51 o -3 -7 1 42.02 36.60 2.13 o -2 -7 1 151.92 164.40 2.15 o -1 -7 1 73.47 94.07 1.49 o 0 -7 1 114.10 134.51 2.11 o 1 -7 1 127.51 142.22 1.96 o 2 -7 1 642.01 643.22 3.53 o 3 -7 1 72.02 73.98 1.34 o 4 -7 1 100.56 102.33 2.33 o 5 -7 1 14.44 13.98 1.26 o 6 -7 1 0.94 1.51 0.48 o -5 -6 1 0.51 0.73 0.80 < -4 -6 1 27.80 28.38 2.06 o -3 -6 1 0.12 -1.31 0.90 < -2 -6 1 1.09 3.84 0.50 o -1 -6 1 1178.15 1295.47 7.74 o 0 -6 1 187.64 187.41 2.57 o 1 -6 1 29.55 30.11 1.65 o 2 -6 1 2022.80 2178.34 9.05 o 3 -6 1 20.53 21.16 0.77 o 4 -6 1 7.39 7.17 0.83 o 5 -6 1 0.01 -0.98 0.85 < 6 -6 1 10.95 12.06 1.05 o -5 -5 1 22.49 19.98 1.93 o -4 -5 1 5.69 8.39 1.14 o -3 -5 1 63.40 59.67 2.14 o -2 -5 1 341.92 333.72 3.34 o -1 -5 1 43.96 51.96 1.39 o 0 -5 1 596.91 551.69 4.58 o 1 -5 1 40.34 33.07 1.22 o 2 -5 1 19.85 20.16 0.98 o 3 -5 1 357.70 375.20 2.81 o 4 -5 1 0.09 1.95 0.55 o 5 -5 1 18.12 17.95 1.09 o 6 -5 1 0.28 0.02 0.72 < -5 -4 1 0.23 -1.05 0.74 < -4 -4 1 79.88 79.29 2.38 o -3 -4 1 43.87 43.01 1.32 o -2 -4 1 415.35 412.70 3.64 o -1 -4 1 260.63 256.23 2.71 o 0 -4 1 0.00 0.05 0.48 < 1 -4 1 41.67 35.86 1.09 o 2 -4 1 12.76 18.86 1.17 o 3 -4 1 0.79 0.01 0.57 < 4 -4 1 238.35 237.37 2.71 o 5 -4 1 163.04 181.12 2.80 o 6 -4 1 0.82 0.51 0.54 < -6 -3 1 5.71 5.08 0.90 o -5 -3 1 92.68 87.67 2.79 o -4 -3 1 335.05 336.79 4.93 o -3 -3 1 40.80 36.79 1.44 o -2 -3 1 32.45 36.29 1.21 o -1 -3 1 424.03 376.20 4.50 o 0 -3 1 251.22 241.22 2.02 o 1 -3 1 1124.42 1080.72 6.84 o 2 -3 1 663.02 656.77 6.01 o 3 -3 1 555.22 598.18 5.06 o 4 -3 1 31.87 37.58 1.30 o 5 -3 1 272.62 294.48 4.03 o 6 -3 1 34.02 34.30 1.28 o -6 -2 1 27.24 26.34 1.99 o -5 -2 1 18.92 16.17 1.44 o -4 -2 1 31.61 33.53 1.52 o -3 -2 1 57.11 58.28 1.59 o -2 -2 1 18.65 13.06 0.95 o -1 -2 1 34.83 39.76 1.12 o 0 -2 1 143.87 133.18 1.99 o 1 -2 1 2362.91 2347.57 10.28 o 2 -2 1 482.08 462.40 4.96 o 3 -2 1 222.64 210.65 3.51 o 4 -2 1 80.90 83.71 1.50 o 5 -2 1 304.76 324.99 3.62 o 6 -2 1 17.19 16.05 1.07 o -6 -1 1 9.01 10.55 1.24 o -5 -1 1 164.32 163.89 3.64 o -4 -1 1 174.14 180.40 2.85 o -3 -1 1 11.87 11.00 0.73 o -2 -1 1 944.71 915.23 6.54 o -1 -1 1 1325.37 1245.12 9.23 o 0 -1 1 419.16 407.33 2.71 o 1 -1 1 603.13 584.95 4.77 o 2 -1 1 335.89 318.05 3.49 o 3 -1 1 114.97 117.83 2.59 o 4 -1 1 0.88 2.32 0.49 o 5 -1 1 404.78 428.59 5.08 o 6 -1 1 7.31 8.20 1.25 o -6 0 1 97.42 97.54 2.72 o -5 0 1 100.85 94.15 4.22 o -4 0 1 76.00 91.57 1.82 o -3 0 1 27.81 27.28 1.59 o 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105.46 1.93 o -3 3 1 22.25 22.14 1.22 o -2 3 1 2.74 1.42 0.55 < -1 3 1 754.59 660.26 5.14 o 0 3 1 141.36 133.10 2.35 o 1 3 1 29.74 30.53 0.92 o 2 3 1 0.41 1.72 0.45 o 3 3 1 48.74 51.05 1.15 o 4 3 1 29.73 29.85 1.58 o 5 3 1 2.31 1.78 0.70 < -6 4 1 47.71 51.19 1.38 o -5 4 1 264.08 279.56 2.90 o -4 4 1 60.46 68.16 1.55 o -3 4 1 2.62 1.61 0.37 o -2 4 1 61.09 74.10 1.65 o -1 4 1 382.04 371.79 4.50 o 0 4 1 111.92 95.00 1.67 o 1 4 1 46.77 50.27 1.06 o 2 4 1 1242.85 1294.78 7.38 o 3 4 1 38.58 37.60 1.28 o 4 4 1 0.16 2.59 0.86 o 5 4 1 0.00 0.00 0.73 < -6 5 1 8.17 9.23 0.84 o -5 5 1 51.01 50.57 1.35 o -4 5 1 427.14 449.75 4.28 o -3 5 1 216.56 211.35 2.19 o -2 5 1 1478.87 1557.84 7.81 o -1 5 1 186.49 178.65 3.26 o 0 5 1 175.41 167.76 3.11 o 1 5 1 827.04 846.30 7.64 o 2 5 1 10.62 11.28 0.66 o 3 5 1 128.43 130.59 2.86 o 4 5 1 178.43 194.44 4.44 o 5 5 1 9.50 9.35 1.28 o -6 6 1 0.00 -1.32 0.60 < -5 6 1 1.00 0.47 0.73 < -4 6 1 125.43 124.73 2.41 o -3 6 1 15.45 15.92 0.72 o -2 6 1 8.78 6.15 0.43 o -1 6 1 747.20 806.46 6.73 o 0 6 1 150.64 149.75 2.34 o 1 6 1 70.15 59.79 1.16 o 2 6 1 276.05 282.91 2.79 o 3 6 1 62.12 59.99 1.78 o 4 6 1 2.41 3.08 0.89 o 5 6 1 238.87 251.57 5.73 o -6 7 1 13.85 12.13 0.95 o -5 7 1 6.43 5.77 0.88 o -4 7 1 225.49 236.76 3.41 o -3 7 1 89.59 97.00 1.58 o -2 7 1 39.34 50.56 1.25 o -1 7 1 44.53 50.76 1.09 o 0 7 1 2.17 0.86 0.39 < 1 7 1 4.77 3.82 0.51 o 2 7 1 12.67 14.56 0.73 o 3 7 1 46.89 53.94 1.75 o 4 7 1 19.08 20.49 1.46 o 5 7 1 9.86 10.86 1.27 o -5 8 1 39.55 40.56 1.60 o -4 8 1 214.77 227.30 3.52 o -3 8 1 0.62 1.49 0.46 o -2 8 1 98.03 99.77 2.16 o -1 8 1 190.21 195.38 2.19 o 0 8 1 13.88 14.94 0.71 o 1 8 1 184.32 182.78 2.34 o 2 8 1 0.07 -0.08 0.50 < 3 8 1 501.30 485.72 5.34 o 4 8 1 0.18 1.04 0.76 < -5 9 1 51.03 51.33 1.37 o -4 9 1 0.21 0.23 0.65 < -3 9 1 92.40 88.45 1.87 o -2 9 1 42.14 42.93 1.89 o -1 9 1 1134.39 1174.94 5.63 o 0 9 1 266.93 263.47 2.62 o 1 9 1 400.56 418.21 3.41 o 2 9 1 4.65 4.18 0.53 o 3 9 1 121.20 127.04 2.46 o 4 9 1 6.36 6.83 1.01 o -5 10 1 159.23 157.97 2.81 o -4 10 1 12.62 13.71 0.85 o -3 10 1 173.69 159.72 2.49 o -2 10 1 327.44 333.65 4.12 o -1 10 1 16.88 15.22 0.98 o 0 10 1 8.08 8.83 0.76 o 1 10 1 142.76 148.38 2.05 o 2 10 1 4.68 4.67 0.61 o 3 10 1 23.45 25.30 1.41 o -4 11 1 2.46 1.07 0.52 < -3 11 1 39.41 39.88 1.42 o -2 11 1 125.05 119.00 2.45 o -1 11 1 96.31 99.85 2.08 o 0 11 1 0.06 -0.16 0.98 < 1 11 1 30.45 30.82 1.13 o 2 11 1 0.01 -0.12 0.53 < 3 11 1 17.99 21.55 2.21 o -4 12 1 0.71 1.81 0.83 < -3 12 1 2.61 2.00 0.53 o -2 12 1 0.56 0.05 0.48 < -1 12 1 44.91 44.09 2.02 o 0 12 1 3.47 2.87 0.65 o 1 12 1 3.85 5.34 0.74 o 2 12 1 7.13 6.29 1.59 o -2 13 1 49.58 55.86 2.00 o -1 13 1 6.27 5.36 0.73 o 0 13 1 9.49 8.88 0.70 o 1 13 1 0.17 0.55 0.65 < 0 -14 2 1.90 -0.23 0.62 < 1 -14 2 17.19 14.98 1.16 o 2 -14 2 12.27 14.33 1.03 o -2 -13 2 15.62 14.58 1.11 o -1 -13 2 0.41 1.31 0.62 < 0 -13 2 11.36 10.66 0.97 o 1 -13 2 4.56 4.21 0.65 o 2 -13 2 0.05 0.93 0.56 < 3 -13 2 39.11 42.93 1.85 o -2 -12 2 3.56 3.50 0.68 o -1 -12 2 20.93 22.15 1.03 o 0 -12 2 119.86 128.31 2.27 o 1 -12 2 139.51 143.47 2.51 o 2 -12 2 24.14 23.38 1.18 o 3 -12 2 21.28 25.44 1.71 o 4 -12 2 5.79 6.14 0.87 o -3 -11 2 35.93 37.95 1.97 o -2 -11 2 0.01 0.08 0.57 < -1 -11 2 118.93 126.11 2.22 o 0 -11 2 349.47 380.63 3.72 o 1 -11 2 23.14 21.22 1.03 o 2 -11 2 50.05 51.75 1.57 o 3 -11 2 0.96 2.47 1.00 < 4 -11 2 87.97 90.19 2.82 o -4 -10 2 4.38 3.08 0.93 o -3 -10 2 0.00 0.71 0.64 < -2 -10 2 757.46 764.23 6.35 o -1 -10 2 0.69 1.03 0.59 < 0 -10 2 369.72 386.00 3.13 o 1 -10 2 1019.95 1040.33 5.59 o 2 -10 2 30.66 34.26 1.24 o 3 -10 2 146.59 154.01 2.51 o 4 -10 2 333.33 326.74 3.84 o 5 -10 2 8.95 9.04 0.69 o -4 -9 2 65.12 71.21 2.51 o -3 -9 2 78.22 63.56 1.71 o -2 -9 2 65.72 67.10 1.58 o -1 -9 2 134.40 139.71 2.09 o 0 -9 2 210.35 223.89 2.85 o 1 -9 2 1.48 2.43 0.45 o 2 -9 2 344.63 360.84 3.14 o 3 -9 2 238.90 257.06 2.90 o 4 -9 2 26.23 25.60 1.31 o 5 -9 2 229.75 237.37 2.98 o -4 -8 2 43.50 43.21 2.24 o -3 -8 2 7.29 4.66 0.73 o -2 -8 2 16.99 13.71 0.82 o -1 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