#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2215402.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_2215402_Fobs loop_ _publ_author_name 'Shi, Lei' 'Fang, Rui-Qin' 'Li, Huan-Qiu' 'Zhu, Hai-Liang' _publ_section_title ; (E)-4-Chloro-2-[(cyclopentylimino)methyl]phenol ; _journal_coeditor_code CF2134 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4041 _journal_volume 63 _journal_year 2007 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 125.029 _cell_angle_gamma 90.000 _cell_length_a 23.9577 _cell_length_b 5.5569 _cell_length_c 21.6165 _exptl_crystal_F_000 944.00 _reflns_d_resolution_high 0.8122 _[local]_cod_data_source_file cf2134Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SN6 in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 187.73 _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' '-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 15314.62 10519.56 207.54 o 4 0 0 21766.94 19768.64 103.92 o 6 0 0 7662.52 7569.56 79.51 o 8 0 0 45.87 57.58 12.98 o 10 0 0 3562.98 3586.55 73.59 o 12 0 0 1063.49 1078.03 47.52 o 14 0 0 284.31 290.85 30.81 o 16 0 0 48.10 55.43 19.41 o 18 0 0 83.91 106.39 30.14 o 20 0 0 2.56 -26.77 26.77 o 24 0 0 27.07 8.47 33.28 o 1 1 0 77.51 125.59 9.43 o 3 1 0 5618.67 5499.38 59.69 o 5 1 0 2515.30 2392.55 45.78 o 7 1 0 113.65 123.52 16.35 o 9 1 0 1585.93 1522.98 47.71 o 11 1 0 7.95 -8.14 13.31 o 13 1 0 30.78 -5.88 14.79 o 15 1 0 19.10 29.92 17.09 o 17 1 0 29.87 37.42 17.75 o 19 1 0 10.27 33.84 22.41 o 21 1 0 12.50 24.59 23.04 o 23 1 0 0.21 -20.19 28.29 o 0 2 0 21733.57 25364.25 159.09 o 2 2 0 1383.33 1685.92 43.08 o 4 2 0 3703.59 4246.21 71.59 o 6 2 0 1005.39 1065.34 38.68 o 8 2 0 1480.33 1504.05 50.44 o 10 2 0 646.72 552.97 34.61 o 12 2 0 14.71 22.23 17.71 o 14 2 0 0.58 16.49 14.31 o 16 2 0 102.42 110.79 25.48 o 18 2 0 5.44 3.07 24.07 o 20 2 0 33.82 -13.98 30.10 o 22 2 0 0.04 28.03 26.26 o 1 3 0 2469.97 2732.36 67.53 o 3 3 0 204.71 232.87 26.63 o 5 3 0 1871.79 1882.66 60.46 o 7 3 0 552.04 559.26 35.39 o 9 3 0 88.83 106.99 24.15 o 11 3 0 2243.94 2252.35 78.14 o 13 3 0 216.26 261.57 37.68 o 15 3 0 10.40 23.08 22.71 o 17 3 0 18.70 25.89 22.89 o 19 3 0 0.57 -3.62 24.89 o 21 3 0 20.44 0.00 31.43 o 0 4 0 63.50 54.47 25.33 o 2 4 0 2.81 -17.49 17.49 o 4 4 0 66.46 70.34 24.26 o 6 4 0 33.13 11.39 24.85 o 8 4 0 276.44 280.68 31.17 o 10 4 0 214.11 203.91 35.43 o 12 4 0 2.82 0.00 23.52 o 14 4 0 73.84 80.25 25.07 o 16 4 0 6.63 7.06 26.48 o 18 4 0 0.95 -29.73 29.73 o 1 5 0 83.38 55.40 29.07 o 3 5 0 7.96 22.56 21.12 o 5 5 0 30.34 43.67 26.18 o 7 5 0 15.81 -20.93 27.25 o 9 5 0 3.73 3.18 29.18 o 11 5 0 141.73 176.07 33.87 o 13 5 0 47.48 116.60 33.80 o 15 5 0 0.01 -7.95 33.28 o 0 6 0 26.70 63.57 35.69 o 2 6 0 0.37 10.65 29.55 o 4 6 0 0.40 0.00 30.77 o 6 6 0 11.33 14.68 36.68 o 8 6 0 20.32 57.25 39.09 o 10 6 0 56.94 24.07 38.05 o -21 1 1 0.03 3.37 22.15 o -19 1 1 0.47 0.00 19.12 o -17 1 1 31.28 -7.66 22.15 o -15 1 1 71.39 28.55 22.26 o -13 1 1 747.48 816.68 44.45 o -11 1 1 577.73 520.69 33.13 o -9 1 1 159.40 139.01 17.49 o -7 1 1 2808.95 2761.54 54.32 o -5 1 1 11789.72 11231.66 95.04 o -3 1 1 3351.19 4385.33 52.14 o -1 1 1 7227.13 9536.02 69.27 o 1 1 1 1842.95 1848.00 32.80 o 3 1 1 677.46 766.76 24.67 o 5 1 1 63.46 32.25 11.02 o 7 1 1 3380.81 3204.53 63.27 o 9 1 1 1829.75 1883.25 55.10 o 11 1 1 1235.00 1218.37 48.93 o 13 1 1 517.52 596.17 38.94 o 15 1 1 19.41 -12.09 20.71 o 17 1 1 175.15 210.24 33.28 o 19 1 1 31.17 54.69 24.70 o 21 1 1 22.64 0.00 29.77 o 23 1 1 2.13 21.04 22.63 o -22 2 1 33.40 50.15 28.62 o -18 2 1 2.45 -2.96 20.30 o -16 2 1 85.17 85.57 23.33 o -14 2 1 527.30 577.53 43.05 o -12 2 1 131.04 141.08 23.26 o -10 2 1 98.94 93.04 16.94 o -8 2 1 96.37 83.98 18.38 o -6 2 1 1395.18 1391.33 43.60 o -4 2 1 44.00 50.26 12.72 o -2 2 1 10330.09 12577.17 113.31 o 0 2 1 5611.49 7013.52 248.73 o 2 2 1 120.42 120.74 15.24 o 4 2 1 430.55 505.64 25.96 o 6 2 1 0.91 17.49 11.50 o 8 2 1 232.51 205.76 22.37 o 10 2 1 0.09 -17.45 17.45 o 12 2 1 598.08 596.02 41.20 o 14 2 1 29.73 41.94 22.48 o 16 2 1 5.00 33.87 19.56 o 18 2 1 10.18 54.66 23.41 o 20 2 1 20.25 58.28 24.70 o 22 2 1 19.62 24.96 28.81 o -21 3 1 0.35 7.84 30.88 o -19 3 1 0.13 17.53 28.25 o -17 3 1 35.67 0.00 27.59 o -15 3 1 7.24 2.77 21.74 o -13 3 1 266.61 287.16 39.46 o -11 3 1 273.52 203.25 33.21 o -9 3 1 223.05 187.68 25.78 o -7 3 1 3.59 5.29 16.46 o -5 3 1 2428.04 2625.08 69.34 o -3 3 1 1258.96 1523.31 52.51 o -1 3 1 2014.56 2645.05 65.49 o 1 3 1 806.03 790.24 38.05 o 3 3 1 27.63 51.51 15.42 o 5 3 1 9.91 -3.48 15.75 o 7 3 1 0.73 -18.82 21.26 o 9 3 1 332.08 278.84 34.50 o 11 3 1 1269.72 1175.47 60.50 o 13 3 1 7.32 -22.63 22.63 o 15 3 1 68.31 92.86 27.62 o 17 3 1 16.71 -30.81 30.81 o 19 3 1 24.03 11.28 26.89 o 21 3 1 0.08 -32.03 32.03 o -20 4 1 0.08 29.25 23.26 o -18 4 1 6.80 -26.52 31.91 o -16 4 1 9.32 37.76 25.00 o -14 4 1 14.19 -24.96 26.07 o -12 4 1 17.14 -8.43 24.37 o -10 4 1 53.55 38.76 28.66 o -8 4 1 105.47 174.40 28.18 o -6 4 1 28.49 -4.47 20.27 o -4 4 1 115.64 128.25 21.19 o -2 4 1 28.99 40.12 18.79 o 0 4 1 35.22 30.69 25.24 o 2 4 1 127.28 135.09 26.52 o 4 4 1 21.55 60.39 18.56 o 6 4 1 284.89 307.46 35.61 o 8 4 1 345.70 348.40 38.42 o 10 4 1 49.63 40.90 30.25 o 12 4 1 138.56 146.26 31.17 o 14 4 1 7.29 -16.57 27.11 o 16 4 1 15.26 -34.47 34.47 o 18 4 1 10.89 -27.62 27.62 o -17 5 1 9.65 16.83 30.36 o -15 5 1 7.65 -36.02 36.02 o -13 5 1 14.65 74.81 29.58 o -11 5 1 80.93 82.91 36.50 o -9 5 1 4.80 3.11 21.78 o -7 5 1 11.83 -14.76 26.22 o -5 5 1 0.32 17.31 22.34 o -3 5 1 2.59 2.81 23.96 o -1 5 1 1.27 -13.87 25.55 o 1 5 1 2.99 -31.77 31.77 o 3 5 1 21.84 59.83 24.67 o 5 5 1 3.46 -20.67 29.70 o 7 5 1 106.61 103.58 32.25 o 9 5 1 196.44 122.96 37.46 o 11 5 1 7.88 -13.87 29.84 o 13 5 1 2.17 41.12 25.63 o 15 5 1 0.34 12.24 33.95 o -12 6 1 24.54 25.00 38.20 o -10 6 1 0.67 -3.96 31.84 o -8 6 1 9.06 49.00 32.21 o -6 6 1 3.89 -3.62 33.10 o -4 6 1 22.10 10.80 33.62 o -2 6 1 31.00 28.36 31.73 o 0 6 1 129.88 117.63 30.56 o 2 6 1 4.68 39.35 26.03 o 4 6 1 1.67 29.29 25.89 o 6 6 1 57.22 44.56 39.64 o 8 6 1 32.24 116.30 35.54 o 10 6 1 8.66 36.76 30.84 o -24 0 2 31.45 23.56 33.28 o -22 0 2 15.24 23.82 23.82 o -20 0 2 3.27 5.95 16.79 o -18 0 2 93.11 69.30 23.93 o -16 0 2 85.04 81.28 20.97 o -14 0 2 47.01 31.51 18.05 o -12 0 2 9424.57 8671.08 118.75 o -10 0 2 246.74 248.84 20.27 o -8 0 2 5160.25 4966.85 69.86 o -6 0 2 28921.67 23229.31 127.32 o -4 0 2 115.54 95.82 9.69 o -2 0 2 2092.69 2276.46 25.07 o 0 0 2 486.53 339.45 8.10 o 2 0 2 168.87 201.03 11.94 o 4 0 2 903.16 938.98 28.03 o 6 0 2 6344.06 5310.07 75.70 o 8 0 2 1062.87 897.71 36.46 o 10 0 2 15.29 38.46 11.76 o 12 0 2 836.12 804.78 42.86 o 14 0 2 3.15 9.17 17.49 o 16 0 2 98.50 85.54 25.63 o 18 0 2 42.82 70.89 23.67 o 20 0 2 10.47 3.51 27.51 o 22 0 2 5.01 36.02 20.78 o -23 1 2 0.55 -11.24 28.33 o -21 1 2 0.07 26.00 26.81 o -19 1 2 10.76 -19.45 19.45 o -17 1 2 18.15 22.08 21.26 o -15 1 2 352.60 317.26 27.81 o -13 1 2 419.57 504.34 32.06 o -11 1 2 68.49 86.24 17.49 o -9 1 2 223.45 196.04 17.82 o -7 1 2 123.32 110.98 12.54 o -5 1 2 799.24 982.76 29.14 o -1 1 2 6893.10 8073.80 66.42 o 1 1 2 2059.52 2163.45 37.42 o 3 1 2 2071.10 2233.53 43.38 o 5 1 2 1231.75 1171.59 36.76 o 7 1 2 2709.35 3217.77 66.75 o 9 1 2 376.46 372.66 29.07 o 11 1 2 17.50 3.70 15.86 o 13 1 2 1.03 15.35 17.97 o 15 1 2 64.39 43.42 24.11 o 17 1 2 23.69 14.72 20.19 o 19 1 2 49.92 57.28 27.18 o 21 1 2 1.04 -7.66 27.62 o -24 2 2 3.15 -4.18 32.25 o -22 2 2 5.85 3.66 22.37 o -20 2 2 19.49 29.21 25.78 o -18 2 2 0.05 17.12 18.49 o -16 2 2 561.98 614.18 44.93 o -14 2 2 138.79 123.74 31.25 o -12 2 2 142.30 137.57 22.93 o -10 2 2 330.56 313.52 26.48 o -8 2 2 133.89 103.07 17.97 o -6 2 2 556.96 786.99 32.62 o -4 2 2 4324.85 5698.22 79.84 o -2 2 2 1.28 35.39 12.09 o 0 2 2 2.48 -11.51 17.88 o 2 2 2 226.07 215.04 18.49 o 4 2 2 4033.07 4223.43 75.00 o 6 2 2 43.73 44.38 16.49 o 8 2 2 3619.35 3920.67 84.94 o 10 2 2 27.54 13.53 15.13 o 12 2 2 328.90 433.49 36.02 o 14 2 2 4.02 -15.53 19.05 o 16 2 2 1.92 -22.93 22.93 o 18 2 2 44.77 73.92 32.58 o 20 2 2 30.60 79.77 27.14 o -21 3 2 0.88 -15.20 28.44 o -19 3 2 0.88 3.40 25.18 o -17 3 2 204.75 248.10 35.28 o -15 3 2 113.34 132.06 31.77 o -13 3 2 1716.97 1577.05 74.48 o -11 3 2 5.59 27.59 18.86 o -9 3 2 41.58 24.78 11.57 o -7 3 2 644.93 839.43 41.71 o -5 3 2 126.44 186.05 24.63 o -3 3 2 1547.49 1867.12 55.84 o -1 3 2 45.77 26.00 15.38 o 1 3 2 43.05 48.59 15.90 o 3 3 2 39.90 28.25 18.60 o 5 3 2 282.25 222.29 26.74 o 7 3 2 943.56 1043.15 52.11 o 9 3 2 37.70 21.89 24.37 o 11 3 2 137.26 181.54 29.03 o 13 3 2 4.71 -26.37 26.37 o 15 3 2 1.14 34.36 16.83 o 19 3 2 0.03 -27.40 27.40 o -20 4 2 0.24 -31.99 31.99 o -18 4 2 0.07 -26.55 26.55 o -16 4 2 0.36 -28.55 28.55 o -14 4 2 123.99 127.66 27.85 o -12 4 2 141.11 140.31 34.02 o -10 4 2 2.23 0.00 19.60 o -8 4 2 49.38 18.82 21.04 o -6 4 2 104.44 155.06 25.85 o -4 4 2 132.01 43.30 31.95 o -2 4 2 203.76 108.09 24.07 o 0 4 2 55.88 54.40 25.50 o 2 4 2 54.67 8.73 24.89 o 4 4 2 20.52 41.20 20.23 o 6 4 2 32.95 47.89 26.44 o 8 4 2 216.02 157.72 37.02 o 10 4 2 73.68 45.08 29.03 o 12 4 2 65.42 58.69 28.48 o 14 4 2 4.51 -3.44 26.37 o 16 4 2 1.67 -26.48 31.88 o 18 4 2 0.04 4.18 34.17 o -17 5 2 7.54 -16.46 35.39 o -15 5 2 14.11 11.39 34.21 o -13 5 2 41.66 69.86 32.40 o -11 5 2 15.36 55.43 22.37 o -9 5 2 31.13 -27.44 27.44 o -7 5 2 26.70 14.61 28.48 o -5 5 2 10.09 -14.35 23.48 o -3 5 2 3.26 2.81 20.78 o -1 5 2 46.66 -25.04 30.88 o 1 5 2 24.96 28.14 28.14 o 3 5 2 11.96 46.26 30.58 o 5 5 2 4.68 -25.74 25.74 o 7 5 2 100.57 102.81 38.53 o 9 5 2 2.32 -3.33 31.29 o 11 5 2 0.04 28.51 26.66 o 13 5 2 3.72 15.38 29.29 o 15 5 2 0.07 -25.26 30.92 o -12 6 2 11.29 20.52 36.06 o -10 6 2 1.79 -15.61 29.18 o -8 6 2 5.50 67.19 27.44 o -6 6 2 3.33 3.62 35.58 o -4 6 2 4.71 57.54 31.36 o -2 6 2 28.55 10.65 34.28 o 0 6 2 12.12 -8.58 44.49 o 2 6 2 14.09 3.62 32.10 o 4 6 2 19.55 25.96 32.95 o 6 6 2 9.50 64.16 33.13 o 8 6 2 115.43 110.61 35.76 o 10 6 2 79.55 83.39 43.75 o -25 1 3 0.21 -16.42 25.29 o -21 1 3 30.41 25.11 24.70 o -19 1 3 15.84 0.00 22.23 o -17 1 3 0.37 9.47 17.05 o -15 1 3 295.85 299.06 28.29 o -13 1 3 106.09 124.55 18.31 o -11 1 3 1307.80 1208.24 43.27 o -9 1 3 51.82 33.13 10.43 o -7 1 3 8899.06 8675.77 90.53 o -3 1 3 1009.55 871.64 24.96 o -1 1 3 35243.36 32074.82 547.65 o 1 1 3 3593.83 3616.91 52.40 o 3 1 3 7.48 4.55 9.13 o 5 1 3 6873.32 6583.25 89.53 o 7 1 3 2863.48 2871.60 66.42 o 9 1 3 29.93 9.98 12.20 o 11 1 3 39.21 23.67 15.27 o 13 1 3 32.13 27.96 17.12 o 15 1 3 6.08 16.20 19.82 o 17 1 3 141.48 204.50 33.10 o 19 1 3 42.26 42.42 25.96 o 21 1 3 2.59 3.99 26.26 o -24 2 3 0.00 0.00 26.37 o -22 2 3 8.11 17.79 24.41 o -20 2 3 4.41 -9.43 19.64 o -18 2 3 45.18 13.79 21.23 o -16 2 3 40.04 0.00 26.44 o -14 2 3 8.53 6.29 19.60 o -12 2 3 292.74 282.57 29.62 o -10 2 3 1325.28 1393.36 49.67 o -8 2 3 615.17 723.90 34.95 o -6 2 3 1481.07 1446.47 43.82 o -4 2 3 981.92 1041.86 35.24 o -2 2 3 389.49 449.80 24.41 o 0 2 3 3930.28 4787.64 364.24 o 2 2 3 0.46 -2.37 9.91 o 4 2 3 264.50 212.08 22.00 o 6 2 3 1855.81 1931.77 57.54 o 8 2 3 51.43 65.68 18.01 o 10 2 3 338.77 328.35 30.84 o 12 2 3 23.86 0.00 20.86 o 14 2 3 1.86 2.74 21.30 o 16 2 3 143.52 105.58 33.73 o 18 2 3 47.85 84.43 24.37 o 20 2 3 4.57 7.95 34.13 o -23 3 3 0.05 -12.50 31.51 o -21 3 3 15.58 18.45 25.29 o -19 3 3 1.57 -16.49 28.14 o -17 3 3 297.17 235.20 39.01 o -15 3 3 107.53 86.50 31.14 o -13 3 3 147.48 105.25 30.58 o -11 3 3 339.64 361.12 34.10 o -9 3 3 140.25 160.98 23.52 o -7 3 3 133.21 147.26 21.52 o -5 3 3 4.96 14.68 14.68 o -3 3 3 2633.19 3196.58 72.82 o -1 3 3 1713.24 2216.56 61.09 o 1 3 3 201.14 212.38 25.07 o 3 3 3 753.10 774.12 42.75 o 5 3 3 688.06 812.80 45.04 o 7 3 3 906.45 840.13 47.78 o 9 3 3 80.33 71.08 25.22 o 11 3 3 0.65 17.97 19.05 o 13 3 3 6.17 23.26 21.74 o 15 3 3 0.09 0.00 21.12 o 17 3 3 14.01 7.29 31.40 o -20 4 3 0.21 15.83 23.11 o -18 4 3 10.11 0.00 30.51 o -16 4 3 173.36 205.65 36.20 o -14 4 3 69.82 35.69 27.25 o -12 4 3 68.96 56.69 26.03 o -10 4 3 0.79 -7.47 18.82 o -8 4 3 2.05 -2.33 21.19 o -6 4 3 18.01 28.70 20.34 o -4 4 3 700.97 777.34 44.08 o -2 4 3 0.49 -17.01 17.01 o 0 4 3 907.25 930.94 96.09 o 2 4 3 36.18 69.34 19.90 o 4 4 3 69.70 108.43 29.81 o 6 4 3 1998.48 1678.04 72.74 o 8 4 3 471.51 506.16 49.74 o 10 4 3 23.67 46.78 23.37 o 12 4 3 15.78 73.74 28.14 o 14 4 3 1.37 35.61 24.15 o 16 4 3 27.63 70.63 28.85 o -17 5 3 0.00 -33.73 33.73 o -15 5 3 7.77 -11.21 32.32 o -13 5 3 2.03 -3.44 28.96 o -11 5 3 10.69 -9.65 30.03 o -9 5 3 3.76 3.03 22.52 o -7 5 3 4.50 8.73 24.11 o -5 5 3 13.44 20.04 29.92 o -3 5 3 24.40 -8.47 27.18 o -1 5 3 2.63 -19.67 23.70 o 1 5 3 2.93 59.98 23.70 o 3 5 3 114.80 35.39 35.39 o 5 5 3 70.16 3.07 34.72 o 7 5 3 25.18 57.58 29.33 o 9 5 3 36.07 51.18 31.84 o 11 5 3 2.07 -18.34 31.36 o 13 5 3 0.46 -7.95 31.73 o -12 6 3 24.56 56.84 28.70 o -10 6 3 0.01 -39.05 39.05 o -8 6 3 9.28 7.43 34.43 o -6 6 3 70.62 79.29 34.95 o -4 6 3 20.63 -3.59 29.03 o -2 6 3 16.48 78.62 29.88 o 0 6 3 27.46 -2.24 23.18 o 2 6 3 1.18 -7.32 30.62 o 4 6 3 5.54 -30.14 36.54 o 6 6 3 11.60 7.69 33.10 o 8 6 3 11.96 -34.95 34.95 o -26 0 4 0.94 24.96 24.96 o -24 0 4 1.83 -27.00 27.00 o -22 0 4 0.92 19.05 19.05 o -20 0 4 28.27 0.00 23.48 o -18 0 4 780.99 797.20 49.48 o -16 0 4 1855.09 1876.52 67.60 o -14 0 4 20.29 36.02 17.57 o -12 0 4 1217.43 1062.72 41.53 o -10 0 4 4579.12 4731.47 75.66 o -8 0 4 4207.02 3964.38 60.46 o -4 0 4 15396.86 15286.76 90.34 o -2 0 4 1997.18 1909.47 31.62 o 0 0 4 19972.12 18172.36 126.01 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