#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/99/2209983.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_2209983_Fobs loop_ _publ_author_name 'Sheikhshoaie, Iran' 'Sharif, Mahboubeh A.' _publ_section_title ; 2,2'-[Hexane-1,6-diylbis(nitrilomethylidyne)]diphenol ; _journal_coeditor_code RZ2056 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3563 _journal_page_last o3565 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.140 _cell_angle_gamma 90.000 _cell_length_a 9.3654 _cell_length_b 5.7915 _cell_length_c 16.0422 _exptl_crystal_F_000 348.00 _reflns_d_resolution_high 0.7570 _[local]_cod_data_source_file rz2056Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' za145 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 103.83 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 2500.62 2440.44 50.18 o 2 0 0 360.81 374.75 3.40 o 3 0 0 26.58 18.22 0.87 o 6 0 0 61.88 73.85 2.49 o 7 0 0 113.21 114.84 3.43 o 8 0 0 33.59 34.10 2.07 o 9 0 0 74.13 74.93 3.27 o 10 0 0 45.92 46.96 2.88 o 11 0 0 204.18 230.33 9.36 o 12 0 0 4.32 2.13 2.38 o 1 1 0 372.43 376.19 20.31 o 2 1 0 97.33 88.18 1.83 o 3 1 0 164.99 162.58 2.05 o 4 1 0 3.14 4.23 0.46 o 5 1 0 191.97 187.88 2.89 o 6 1 0 78.45 79.11 1.80 o 7 1 0 0.58 0.29 0.46 o 8 1 0 121.26 125.64 6.68 o 9 1 0 7.09 4.42 0.89 o 10 1 0 1.00 0.79 0.92 o 11 1 0 0.00 -1.19 1.26 o 12 1 0 0.23 -1.45 1.50 o 0 2 0 2047.75 1962.86 16.93 o 1 2 0 1221.42 1173.01 7.06 o 2 2 0 31.20 27.38 1.04 o 3 2 0 228.50 245.23 3.07 o 4 2 0 486.13 504.13 8.46 o 5 2 0 90.73 94.40 2.47 o 6 2 0 23.57 18.37 0.98 o 7 2 0 14.11 12.90 1.06 o 8 2 0 29.17 31.26 1.80 o 9 2 0 33.66 34.27 2.53 o 10 2 0 28.09 32.84 3.25 o 11 2 0 8.64 5.74 1.86 o 1 3 0 409.58 459.27 10.40 o 2 3 0 3.28 1.13 0.50 o 3 3 0 19.87 20.14 1.07 o 4 3 0 39.47 31.88 2.25 o 5 3 0 410.27 373.34 10.44 o 6 3 0 21.46 12.28 1.24 o 7 3 0 0.40 0.11 0.70 o 8 3 0 29.04 28.76 2.47 o 9 3 0 14.49 10.66 2.07 o 10 3 0 35.71 27.38 3.18 o 11 3 0 43.75 49.23 3.88 o 1 4 0 48.43 36.22 1.64 o 2 4 0 5.31 0.95 0.62 o 3 4 0 9.41 7.02 0.95 o 4 4 0 39.33 36.79 1.53 o 5 4 0 49.28 42.24 1.61 o 6 4 0 57.14 58.09 4.37 o 7 4 0 9.50 10.17 1.89 o 8 4 0 0.70 0.77 1.26 o 9 4 0 3.56 2.30 1.62 o 10 4 0 4.18 4.85 2.01 o 1 5 0 22.78 20.23 1.69 o 2 5 0 5.42 4.95 0.86 o 3 5 0 1.02 0.26 0.61 o 4 5 0 11.55 11.31 1.17 o 5 5 0 13.87 11.94 1.96 o 6 5 0 22.39 22.53 4.38 o 7 5 0 3.24 3.74 1.53 o 8 5 0 0.40 -0.17 1.44 o 9 5 0 25.21 24.06 3.21 o 0 6 0 121.51 131.35 5.27 o 1 6 0 28.12 21.96 1.53 o 2 6 0 2.35 0.51 0.79 o 3 6 0 6.27 4.58 1.41 o 4 6 0 83.79 80.89 3.96 o 5 6 0 146.38 171.63 8.42 o 6 6 0 40.01 46.37 3.58 o 7 6 0 13.34 14.95 2.58 o 1 7 0 3.18 2.31 1.68 o 2 7 0 0.68 0.43 1.28 o 3 7 0 0.19 0.04 1.38 o 4 7 0 0.18 0.03 1.45 o -12 1 1 32.77 33.47 3.39 o -11 1 1 1.71 -0.03 1.03 o -10 1 1 0.59 0.13 0.85 o -9 1 1 5.24 2.34 0.78 o -8 1 1 1.14 0.59 0.59 o -7 1 1 17.49 17.50 1.06 o -6 1 1 2.26 2.34 0.53 o -5 1 1 40.31 43.42 1.20 o -4 1 1 12.75 7.45 0.53 o -3 1 1 584.62 580.54 7.75 o -2 1 1 148.40 169.44 3.04 o -1 1 1 968.74 899.03 34.97 o 0 1 1 951.69 925.29 15.09 o 1 1 1 66.11 54.42 1.19 o 2 1 1 75.73 87.92 1.32 o 3 1 1 0.63 0.45 0.23 o 6 1 1 87.74 91.84 1.99 o 7 1 1 132.07 137.01 5.19 o 8 1 1 1.98 1.07 0.62 o 9 1 1 268.74 285.35 11.05 o 10 1 1 5.08 2.59 1.08 o 11 1 1 9.99 5.32 1.77 o 12 1 1 1.57 -0.25 1.49 o -11 2 1 5.87 5.37 1.89 o -10 2 1 119.05 130.50 6.21 o -9 2 1 53.52 54.34 2.49 o -8 2 1 110.07 116.83 5.04 o -7 2 1 61.13 59.94 1.74 o -6 2 1 82.90 76.42 2.71 o -5 2 1 39.56 35.64 1.31 o -4 2 1 5.13 4.72 0.44 o -3 2 1 316.26 299.63 2.54 o -2 2 1 47.57 43.07 2.11 o 0 2 1 238.58 265.26 27.13 o 1 2 1 74.66 73.59 1.54 o 2 2 1 11.47 6.94 0.41 o 3 2 1 77.53 67.07 1.29 o 4 2 1 42.26 33.54 0.90 o 5 2 1 185.03 177.60 5.70 o 6 2 1 20.01 17.75 1.01 o 7 2 1 44.68 40.61 2.27 o 8 2 1 2.76 1.04 0.63 o 9 2 1 1.08 0.47 1.14 o 10 2 1 218.73 255.85 17.18 o 11 2 1 0.01 0.34 1.38 o -10 3 1 26.72 29.96 3.61 o -9 3 1 2.76 2.07 1.38 o -8 3 1 12.54 12.43 1.48 o -7 3 1 252.89 276.44 14.57 o -5 3 1 56.73 42.38 2.29 o -4 3 1 1.30 -0.07 0.41 o -3 3 1 0.20 0.16 0.45 o -2 3 1 384.04 395.81 11.86 o -1 3 1 110.30 118.07 4.29 o 0 3 1 735.32 745.01 37.17 o 1 3 1 7.57 10.51 0.92 o 2 3 1 94.03 75.94 1.58 o 3 3 1 30.65 27.57 1.08 o 4 3 1 940.29 973.18 24.19 o 5 3 1 1645.41 1761.95 75.47 o 6 3 1 0.19 0.50 0.52 o 7 3 1 4.48 3.61 1.26 o 8 3 1 3.52 1.31 1.18 o 9 3 1 97.70 106.54 10.84 o 10 3 1 0.02 0.10 1.35 o 11 3 1 4.92 4.26 1.89 o -10 4 1 1.12 -0.53 1.49 o -9 4 1 0.27 0.45 1.39 o -8 4 1 2.38 1.51 1.23 o -7 4 1 2.78 1.32 1.14 o -6 4 1 127.34 129.40 4.64 o -4 4 1 5.08 2.35 0.67 o -3 4 1 31.36 29.61 1.53 o -2 4 1 45.14 55.18 2.03 o -1 4 1 12.63 17.66 1.43 o 0 4 1 7.12 5.02 1.08 o 1 4 1 0.08 0.60 0.66 o 2 4 1 11.87 11.44 1.04 o 3 4 1 8.53 8.00 0.82 o 4 4 1 118.11 119.88 4.53 o 5 4 1 82.87 81.89 2.26 o 6 4 1 92.38 92.88 10.04 o 7 4 1 14.51 19.01 2.55 o 8 4 1 13.66 12.83 2.17 o 9 4 1 10.39 10.73 2.13 o 10 4 1 43.55 52.05 3.84 o -9 5 1 9.04 8.27 2.25 o -8 5 1 5.62 8.24 1.98 o -7 5 1 5.24 2.98 1.40 o -6 5 1 48.85 51.89 3.31 o -5 5 1 0.39 0.57 0.88 o -4 5 1 118.30 130.42 2.96 o -3 5 1 15.37 12.78 1.40 o -2 5 1 15.87 15.68 1.52 o -1 5 1 9.64 11.69 1.59 o 0 5 1 1.18 1.08 0.80 o 1 5 1 2.36 0.71 0.64 o 2 5 1 83.90 84.85 3.12 o 3 5 1 5.99 3.10 0.79 o 4 5 1 1.55 0.64 1.02 o 5 5 1 49.66 47.16 5.49 o 6 5 1 20.43 17.81 3.32 o 7 5 1 5.33 4.38 1.53 o 8 5 1 0.78 -0.14 1.33 o 9 5 1 0.48 0.16 1.53 o -7 6 1 10.76 18.39 2.79 o -6 6 1 162.74 213.49 14.76 o -5 6 1 84.64 92.54 4.45 o -4 6 1 0.88 0.13 1.16 o -3 6 1 44.43 49.24 2.07 o -2 6 1 0.08 -0.62 0.89 o -1 6 1 63.23 54.52 2.59 o 0 6 1 33.05 30.57 1.52 o 1 6 1 0.05 -0.19 0.77 o 2 6 1 13.95 11.17 1.74 o 3 6 1 4.14 1.85 1.20 o 4 6 1 56.13 58.10 3.34 o 5 6 1 85.35 101.22 15.48 o 6 6 1 14.31 9.08 4.38 o 7 6 1 1.59 0.61 1.53 o -4 7 1 6.90 4.82 2.47 o -3 7 1 8.12 7.56 3.15 o -2 7 1 0.19 -0.05 1.26 o -1 7 1 8.78 9.18 2.72 o 0 7 1 25.47 24.20 2.36 o 1 7 1 0.45 0.33 1.55 o 2 7 1 6.90 2.98 2.47 o 3 7 1 2.63 1.66 1.59 o 4 7 1 8.61 8.26 2.85 o -12 0 2 1.30 1.62 2.38 o -11 0 2 43.66 36.83 4.08 o -10 0 2 105.29 105.93 4.09 o -9 0 2 78.09 79.17 3.38 o -8 0 2 23.70 26.24 1.95 o -5 0 2 41.96 37.61 2.76 o -4 0 2 10.84 7.48 0.81 o 0 0 2 43.69 46.02 1.50 o 1 0 2 626.66 614.13 4.60 o 2 0 2 127.01 111.44 3.32 o 3 0 2 922.10 996.07 12.63 o 4 0 2 337.47 342.04 4.39 o 5 0 2 54.70 61.24 2.04 o 6 0 2 51.20 49.39 2.07 o 7 0 2 145.22 155.01 3.88 o 8 0 2 0.96 0.74 0.84 o 9 0 2 214.65 235.00 5.74 o 10 0 2 70.33 70.00 3.39 o 11 0 2 1.46 0.68 1.70 o -12 1 2 46.28 40.66 4.85 o -11 1 2 23.01 19.48 2.01 o -10 1 2 0.23 0.12 0.92 o -9 1 2 17.57 13.59 1.55 o -8 1 2 70.66 69.83 2.03 o -7 1 2 12.55 12.27 0.98 o -6 1 2 35.78 35.43 1.24 o -4 1 2 15.41 13.83 0.62 o -3 1 2 97.83 95.00 2.69 o -2 1 2 130.36 106.74 7.58 o -1 1 2 10780.79 10318.27 590.23 o 0 1 2 3076.05 2979.60 36.61 o 1 1 2 872.77 892.66 14.49 o 2 1 2 451.80 446.41 13.69 o 3 1 2 396.92 413.97 4.15 o 5 1 2 16.68 14.09 0.81 o 6 1 2 10.18 7.72 0.77 o 7 1 2 75.32 75.32 1.98 o 8 1 2 268.55 299.85 6.92 o 9 1 2 14.50 13.53 1.26 o 10 1 2 14.82 11.42 1.57 o 11 1 2 11.39 9.95 2.11 o 12 1 2 0.01 -1.10 1.53 o -11 2 2 65.67 74.85 4.35 o -10 2 2 25.94 22.54 2.04 o -9 2 2 0.01 0.11 0.82 o -8 2 2 12.60 11.54 1.34 o -7 2 2 157.96 166.73 4.25 o -6 2 2 359.05 340.53 10.34 o -5 2 2 3.44 3.41 0.45 o -4 2 2 258.58 239.55 5.31 o -3 2 2 13.65 11.10 1.19 o -2 2 2 89.81 103.26 5.51 o -1 2 2 866.20 880.76 26.87 o 0 2 2 45.92 38.56 1.57 o 1 2 2 118.99 126.68 1.68 o 2 2 2 20.54 16.84 0.70 o 3 2 2 312.18 324.76 6.52 o 4 2 2 186.14 201.94 8.88 o 5 2 2 1.01 2.16 0.48 o 6 2 2 0.01 0.07 0.42 o 7 2 2 0.01 -0.28 0.49 o 8 2 2 35.46 34.85 1.84 o 9 2 2 155.78 186.24 5.71 o 10 2 2 135.23 166.03 5.98 o 11 2 2 0.35 -0.85 1.44 o -11 3 2 12.10 9.27 2.35 o -10 3 2 8.13 6.40 1.88 o -9 3 2 12.79 16.08 2.38 o -8 3 2 0.57 0.30 0.78 o -7 3 2 177.93 202.47 5.56 o -6 3 2 0.01 -0.37 0.59 o -5 3 2 79.74 75.33 3.43 o -4 3 2 46.17 41.99 1.57 o -3 3 2 50.29 61.14 2.69 o -2 3 2 8.33 3.18 0.67 o 0 3 2 247.19 285.60 9.41 o 1 3 2 1.42 5.33 0.64 o 2 3 2 0.81 0.61 0.35 o 3 3 2 0.87 1.35 0.39 o 4 3 2 221.47 232.55 10.89 o 5 3 2 0.56 0.17 0.47 o 6 3 2 42.65 40.70 2.92 o 7 3 2 3.34 3.33 1.28 o 8 3 2 8.06 3.99 1.41 o 9 3 2 1.36 -0.04 1.12 o 10 3 2 31.28 37.54 3.55 o 11 3 2 6.56 9.44 2.38 o -10 4 2 8.78 8.98 2.16 o -9 4 2 6.83 5.23 1.74 o -8 4 2 10.36 8.80 1.91 o -7 4 2 68.65 80.23 2.61 o -6 4 2 0.25 0.21 0.65 o -5 4 2 43.05 36.37 1.67 o -4 4 2 2.42 1.88 0.77 o -3 4 2 121.47 120.31 4.22 o -2 4 2 23.28 18.32 1.53 o -1 4 2 31.92 29.37 1.86 o 0 4 2 96.05 98.73 2.16 o 1 4 2 1.94 1.21 0.55 o 2 4 2 76.07 63.13 2.01 o 3 4 2 39.58 37.62 1.77 o 4 4 2 544.45 604.90 18.98 o 5 4 2 127.71 109.41 9.43 o 6 4 2 12.89 11.82 1.86 o 7 4 2 2.89 3.01 1.35 o 8 4 2 6.23 5.88 1.63 o 9 4 2 97.79 112.02 6.97 o 10 4 2 14.74 15.30 2.59 o -9 5 2 8.07 6.29 2.17 o -8 5 2 18.73 15.11 2.52 o -7 5 2 34.25 34.18 2.91 o -6 5 2 110.26 123.36 3.79 o -5 5 2 72.66 68.80 2.27 o -4 5 2 0.34 0.55 0.76 o -3 5 2 2.78 3.04 0.98 o -2 5 2 1.81 2.43 0.88 o -1 5 2 16.80 12.77 1.18 o 0 5 2 0.76 0.88 0.61 o 1 5 2 3.98 2.90 0.73 o 2 5 2 28.53 28.39 1.36 o 3 5 2 358.15 392.24 35.81 o 4 5 2 566.75 629.87 41.04 o 5 5 2 16.11 13.69 1.98 o 6 5 2 4.65 2.98 1.41 o 7 5 2 0.61 0.32 1.21 o 8 5 2 22.69 21.03 2.83 o 9 5 2 0.31 -0.31 1.62 o -7 6 2 9.86 6.97 2.04 o -6 6 2 0.60 -0.30 1.29 o -5 6 2 11.79 9.67 1.89 o -4 6 2 2.08 0.56 1.19 o -3 6 2 1.18 0.22 0.94 o -2 6 2 44.03 43.08 2.30 o -1 6 2 46.75 41.80 2.36 o 0 6 2 7.83 4.96 1.14 o 1 6 2 3.06 2.41 0.90 o 2 6 2 4.34 1.64 1.14 o 3 6 2 25.12 23.46 2.49 o 4 6 2 14.19 12.58 2.07 o 5 6 2 0.83 0.88 1.32 o 6 6 2 1.10 0.89 1.49 o 7 6 2 1.12 0.41 1.55 o -4 7 2 4.56 4.68 1.65 o -3 7 2 0.25 0.99 1.47 o -2 7 2 8.19 7.77 2.17 o -1 7 2 74.98 84.74 13.10 o 0 7 2 46.52 44.61 3.45 o 1 7 2 10.90 8.08 2.20 o 2 7 2 1.45 1.39 1.65 o 3 7 2 17.43 19.74 5.49 o 4 7 2 0.12 -1.23 1.41 o -12 1 3 19.42 19.42 2.77 o -11 1 3 9.78 8.94 1.56 o -10 1 3 1.55 0.19 0.91 o -9 1 3 45.01 40.16 2.14 o -8 1 3 0.75 0.21 0.55 o -7 1 3 0.21 0.05 0.48 o -6 1 3 3.46 2.13 0.50 o -5 1 3 125.68 131.38 3.21 o -4 1 3 5.90 4.91 0.51 o -3 1 3 1007.79 1086.92 20.99 o -2 1 3 9714.28 9709.91 516.98 o -1 1 3 6799.58 7171.33 375.66 o 0 1 3 1855.51 1900.98 26.59 o 1 1 3 277.65 286.52 9.37 o 2 1 3 482.96 483.00 6.74 o 3 1 3 3.03 4.54 0.39 o 4 1 3 287.16 300.87 9.72 o 5 1 3 21.94 18.33 0.83 o 6 1 3 34.55 33.60 1.22 o 7 1 3 0.00 0.03 0.50 o 8 1 3 69.35 67.59 2.53 o 9 1 3 247.67 255.14 9.17 o 10 1 3 16.50 12.21 1.58 o 11 1 3 10.21 8.78 2.07 o 12 1 3 2.29 1.62 2.30 o -11 2 3 33.59 40.20 3.31 o -10 2 3 9.53 9.74 1.55 o -9 2 3 43.11 40.99 2.22 o -8 2 3 184.60 177.48 5.48 o -7 2 3 387.58 410.69 5.79 o -6 2 3 42.25 34.86 1.17 o -5 2 3 49.33 44.34 1.82 o -4 2 3 256.37 246.90 9.01 o -3 2 3 945.26 1103.59 52.93 o -2 2 3 134.15 169.83 10.17 o -1 2 3 18.28 14.48 0.59 o 0 2 3 100.75 111.83 2.58 o 1 2 3 28.27 25.13 1.24 o 2 2 3 52.50 53.31 1.49 o 3 2 3 1.72 2.72 0.38 o 4 2 3 46.21 48.06 2.79 o 5 2 3 50.20 60.25 1.83 o 6 2 3 11.40 9.88 0.83 o 7 2 3 84.22 80.31 3.57 o 8 2 3 599.15 598.20 15.03 o 9 2 3 76.00 64.34 4.76 o 10 2 3 8.82 5.55 1.79 o 11 2 3 0.11 -0.54 1.34 o -11 3 3 11.66 6.43 2.16 o -10 3 3 47.74 51.72 3.61 o -9 3 3 0.54 -0.39 0.90 o -8 3 3 38.13 36.96 2.07 o -7 3 3 23.02 23.98 1.65 o -6 3 3 710.34 774.50 9.07 o -5 3 3 30.17 26.95 1.74 o -4 3 3 57.89 53.98 3.70 o -3 3 3 55.39 49.15 2.14 o -1 3 3 53.13 62.78 1.94 o 0 3 3 7.70 4.86 0.62 o 1 3 3 59.31 54.00 2.57 o 2 3 3 3.63 0.66 0.32 o 3 3 3 5.07 3.19 0.43 o 4 3 3 56.49 44.04 2.85 o 5 3 3 23.95 22.01 1.04 o 6 3 3 8.92 4.78 0.91 o 7 3 3 0.92 0.72 0.73 o 8 3 3 3.04 1.91 1.26 o 9 3 3 22.28 23.87 2.72 o 10 3 3 25.79 27.33 4.04 o 11 3 3 0.49 -0.31 1.53 o -10 4 3 0.32 0.09 1.59 o -9 4 3 9.93 10.08 2.19 o -8 4 3 1.03 0.59 1.26 o -7 4 3 71.03 70.83 2.38 o -6 4 3 0.23 0.37 0.63 o -5 4 3 16.65 13.19 1.35 o -4 4 3 0.79 0.96 0.72 o -3 4 3 5.83 3.38 0.81 o -2 4 3 0.09 0.28 0.47 o -1 4 3 19.69 16.15 1.65 o 0 4 3 100.84 85.17 3.34 o 1 4 3 16.56 14.74 0.97 o 2 4 3 0.26 -0.07 0.53 o 3 4 3 80.29 80.82 1.84 o 4 4 3 612.37 626.94 28.89 o 5 4 3 0.67 0.10 0.66 o 6 4 3 20.81 16.59 2.59 o 7 4 3 18.64 13.15 3.61 o 8 4 3 11.18 8.08 1.85 o 9 4 3 7.96 6.88 1.95 o 10 4 3 11.98 16.62 2.79 o -9 5 3 4.41 2.52 1.83 o -8 5 3 52.49 71.97 5.66 o -7 5 3 0.16 -0.37 1.01 o -6 5 3 2.64 3.18 0.95 o -5 5 3 0.87 0.14 0.70 o -4 5 3 9.72 8.48 1.28 o -3 5 3 0.22 -0.18 0.77 o -2 5 3 30.33 21.60 1.79 o -1 5 3 20.96 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