#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/05/2210573.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_2210573_Fobs loop_ _publ_author_name 'Yan, Xiao-Chen' 'Wang, Hai-Bo' 'Liu, Zhi-Qian' _publ_section_title ; [3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]methanol ; _journal_coeditor_code DN2054 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4226 _journal_page_last o4227 _journal_volume 62 _journal_year 2006 _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 127.561 _cell_angle_gamma 90.000 _cell_length_a 27.7891 _cell_length_b 4.0141 _cell_length_c 21.4570 _exptl_crystal_F_000 864.00 _reflns_d_resolution_high 0.8109 _[local]_cod_data_source_file dn2054Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' YX8 in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 262.49 _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 9229.97 9078.62 89.86 o 4 0 0 2642.86 2660.27 70.51 o 6 0 0 9882.80 9953.47 160.78 o 8 0 0 1012.00 1106.06 65.58 o 10 0 0 3455.87 3465.86 116.65 o 12 0 0 357.81 439.61 51.18 o 14 0 0 4149.38 4010.39 142.08 o 16 0 0 805.64 639.48 76.28 o 18 0 0 2.03 42.58 42.58 o 20 0 0 206.83 237.48 49.44 o 22 0 0 45.27 96.16 36.63 o 24 0 0 55.16 75.80 23.96 o 26 0 0 4.46 15.94 15.94 o 1 1 0 17505.58 17286.89 200.02 o 3 1 0 584.10 573.79 56.27 o 5 1 0 5475.01 5410.54 128.13 o 7 1 0 207.90 183.36 45.54 o 9 1 0 3491.98 3483.11 116.60 o 11 1 0 162.54 145.02 44.31 o 13 1 0 62.97 161.84 33.06 o 15 1 0 22.75 6.53 37.88 o 17 1 0 3.82 26.73 38.55 o 21 1 0 1.93 73.77 26.89 o 23 1 0 12.68 5.22 28.60 o 25 1 0 3.36 18.97 18.97 o 0 2 0 52.91 13.67 39.27 o 2 2 0 1621.16 1631.24 79.67 o 4 2 0 317.36 378.69 49.75 o 6 2 0 36.08 111.76 29.85 o 8 2 0 245.74 222.39 49.91 o 10 2 0 743.11 894.37 67.60 o 12 2 0 67.84 170.89 35.29 o 14 2 0 57.81 144.46 39.94 o 16 2 0 600.27 600.21 53.57 o 18 2 0 44.66 32.08 32.08 o 20 2 0 24.67 40.00 22.18 o 22 2 0 9.95 10.96 19.58 o 24 2 0 0.34 10.87 14.39 o 1 3 0 204.21 154.90 33.27 o 3 3 0 97.38 66.22 33.05 o 5 3 0 136.69 145.91 31.44 o 7 3 0 444.32 479.40 48.48 o 9 3 0 119.62 193.39 30.00 o 11 3 0 12.29 80.07 22.68 o 13 3 0 92.66 87.66 34.05 o 15 3 0 2.12 23.06 23.06 o 17 3 0 4.89 27.66 16.50 o 19 3 0 1.08 2.53 12.98 o 21 3 0 3.23 3.85 11.11 o 0 4 0 16.57 5.30 14.07 o 2 4 0 6.96 0.00 16.69 o 4 4 0 28.04 45.55 17.28 o 6 4 0 7.42 18.11 14.49 o 8 4 0 1.80 2.42 14.91 o 10 4 0 2.38 15.46 11.61 o 12 4 0 2.95 13.61 9.45 o 14 4 0 1.56 0.00 9.55 o -27 1 1 47.66 43.35 16.51 o -25 1 1 23.05 16.32 20.64 o -23 1 1 31.36 81.64 22.63 o -21 1 1 275.68 279.82 50.40 o -19 1 1 695.92 680.11 65.31 o -17 1 1 81.58 84.70 42.67 o -15 1 1 43.22 196.65 36.78 o -13 1 1 307.87 262.70 41.45 o -11 1 1 2438.93 2352.67 100.45 o -9 1 1 89.01 121.99 38.27 o -7 1 1 4304.70 4371.72 114.79 o -5 1 1 2629.95 2280.33 85.71 o -3 1 1 60.85 14.92 44.41 o -1 1 1 4062.46 3961.89 101.20 o 1 1 1 20676.42 21031.25 232.54 o 3 1 1 437.79 369.42 52.05 o 5 1 1 2639.83 2623.65 93.14 o 7 1 1 742.67 637.71 58.83 o 9 1 1 4025.57 3877.04 124.03 o 11 1 1 2150.72 1841.58 99.66 o 13 1 1 1037.06 1128.87 79.26 o 15 1 1 550.28 472.86 60.34 o 17 1 1 219.53 305.72 53.16 o 19 1 1 38.35 44.95 31.25 o 21 1 1 111.12 132.39 38.81 o 23 1 1 0.03 0.00 22.36 o -24 2 1 8.88 11.23 14.92 o -22 2 1 7.76 19.89 17.14 o -20 2 1 484.02 467.65 46.39 o -18 2 1 0.04 32.99 28.51 o -14 2 1 88.25 118.90 36.17 o -12 2 1 0.92 0.00 37.77 o -10 2 1 11.17 14.66 27.97 o -8 2 1 612.00 587.74 52.00 o -6 2 1 145.42 117.34 41.36 o -4 2 1 29.76 68.48 39.96 o -2 2 1 838.31 715.05 58.28 o 0 2 1 2319.13 2273.77 63.85 o 2 2 1 1423.36 1484.16 77.04 o 4 2 1 167.91 164.39 39.76 o 6 2 1 2482.14 2593.97 99.37 o 8 2 1 177.71 201.12 45.74 o 10 2 1 121.90 111.04 43.40 o 12 2 1 14.21 10.71 35.84 o 14 2 1 190.52 116.78 43.76 o 16 2 1 282.62 343.82 42.81 o 18 2 1 3.10 28.37 20.72 o 20 2 1 69.71 97.81 22.60 o 22 2 1 0.36 16.80 16.80 o 24 2 1 13.23 25.09 9.82 o -21 3 1 4.41 7.78 8.24 o -19 3 1 18.84 30.10 14.05 o -17 3 1 12.69 17.47 17.47 o -15 3 1 14.34 15.66 25.06 o -13 3 1 8.19 28.81 21.62 o -11 3 1 47.00 41.19 29.85 o -9 3 1 116.92 114.43 29.63 o -7 3 1 0.11 12.78 27.04 o -5 3 1 102.47 80.79 35.86 o -3 3 1 22.54 34.16 34.16 o -1 3 1 0.17 16.54 28.90 o 1 3 1 28.54 45.32 30.01 o 3 3 1 104.42 108.19 33.93 o 5 3 1 97.28 108.54 35.02 o 7 3 1 173.27 165.98 33.20 o 9 3 1 6.54 16.25 24.78 o 11 3 1 6.40 3.91 25.60 o 13 3 1 10.79 25.62 19.18 o 15 3 1 8.85 13.14 16.61 o 17 3 1 32.68 16.75 17.29 o 19 3 1 2.46 0.00 8.65 o -16 4 1 4.38 6.77 6.77 o -14 4 1 0.06 10.14 6.43 o -12 4 1 34.22 53.05 10.97 o -10 4 1 2.73 12.56 12.56 o -8 4 1 5.59 2.56 13.12 o -6 4 1 0.09 16.09 17.62 o -4 4 1 4.60 6.29 14.30 o -2 4 1 51.36 38.10 18.74 o 0 4 1 12.47 16.97 10.29 o 2 4 1 0.07 5.22 13.83 o 4 4 1 25.79 23.11 17.78 o 6 4 1 2.15 12.27 13.46 o 8 4 1 13.43 22.69 13.84 o 12 4 1 0.61 20.90 8.35 o 14 4 1 0.69 7.75 7.75 o -28 0 2 59.04 33.47 19.33 o -26 0 2 0.60 33.96 19.38 o -24 0 2 115.37 74.55 36.53 o -22 0 2 2.30 35.27 36.98 o -20 0 2 117.88 110.00 54.68 o -18 0 2 4251.64 4459.24 158.52 o -16 0 2 421.96 479.15 62.41 o -14 0 2 5953.52 5756.99 160.70 o -12 0 2 249.10 207.09 49.10 o -10 0 2 2547.47 2676.54 97.37 o -8 0 2 8833.22 9053.90 161.56 o -6 0 2 17959.71 17525.71 196.21 o -4 0 2 14471.12 14256.29 150.42 o -2 0 2 3330.98 3329.16 57.67 o 0 0 2 4033.57 3910.19 82.82 o 2 0 2 2542.72 2439.47 67.31 o 4 0 2 4823.63 4759.73 109.98 o 6 0 2 7377.66 6860.39 144.18 o 8 0 2 428.55 494.48 58.79 o 10 0 2 5554.07 6037.54 156.11 o 12 0 2 474.32 332.61 60.06 o 14 0 2 19.03 47.02 47.02 o 16 0 2 32.20 101.86 36.48 o 18 0 2 257.05 313.29 53.57 o 20 0 2 158.14 247.65 38.93 o 22 0 2 43.41 53.66 28.42 o -27 1 2 13.12 3.08 13.82 o -25 1 2 2.65 24.61 24.61 o -23 1 2 131.00 182.47 30.27 o -21 1 2 4.32 38.34 39.59 o -19 1 2 485.18 542.15 61.11 o -17 1 2 6.17 49.96 49.96 o -15 1 2 0.56 77.17 33.26 o -13 1 2 1222.01 1140.23 73.08 o -11 1 2 384.75 374.97 47.01 o -9 1 2 6891.90 6883.09 149.10 o -7 1 2 1166.87 1100.17 69.58 o -5 1 2 488.06 515.69 55.12 o -3 1 2 562.62 444.14 53.17 o -1 1 2 132.04 84.72 42.61 o 1 1 2 2141.77 2171.86 85.66 o 3 1 2 5778.22 5747.54 134.26 o 5 1 2 3142.27 3038.44 103.60 o 7 1 2 63.40 44.28 44.28 o 9 1 2 903.84 1084.74 74.47 o 11 1 2 1459.41 1381.03 91.58 o 13 1 2 1.01 19.39 39.04 o 15 1 2 674.95 727.37 65.19 o 17 1 2 352.19 295.28 53.79 o 21 1 2 0.10 5.25 25.63 o 23 1 2 9.29 8.06 18.30 o -26 2 2 7.48 9.99 9.99 o -24 2 2 0.11 25.00 16.61 o -22 2 2 11.80 25.34 23.42 o -20 2 2 25.65 35.31 28.24 o -18 2 2 3.01 16.17 28.94 o -16 2 2 440.41 496.35 48.86 o -14 2 2 12.37 10.42 27.59 o -12 2 2 1184.66 1293.97 71.40 o -10 2 2 0.06 33.20 33.20 o -8 2 2 44.36 9.50 34.04 o -6 2 2 59.34 108.28 36.87 o -4 2 2 78.92 140.41 37.72 o -2 2 2 2711.28 2666.61 98.59 o 0 2 2 27.01 21.56 24.99 o 2 2 2 597.30 636.54 58.04 o 4 2 2 204.19 240.68 51.09 o 6 2 2 268.22 283.32 48.61 o 8 2 2 1388.27 1359.00 77.46 o 10 2 2 74.78 107.12 35.31 o 12 2 2 6.26 10.72 28.49 o 14 2 2 0.04 33.74 33.74 o 16 2 2 27.45 14.88 32.88 o 18 2 2 5.81 26.55 21.21 o 20 2 2 0.21 21.90 16.00 o 22 2 2 27.32 32.83 14.19 o -23 3 2 5.82 8.53 5.58 o -21 3 2 0.90 25.31 10.13 o -19 3 2 14.34 11.38 13.28 o -17 3 2 0.16 10.34 17.22 o -15 3 2 25.82 18.99 20.87 o -13 3 2 19.32 23.75 23.27 o -11 3 2 209.39 216.63 35.14 o -9 3 2 3.53 45.83 26.87 o -7 3 2 264.81 228.92 45.11 o -5 3 2 59.64 9.62 37.13 o -3 3 2 103.38 171.48 31.68 o -1 3 2 732.37 896.26 51.70 o 1 3 2 15.34 4.19 30.77 o 3 3 2 10.51 29.32 31.63 o 5 3 2 0.00 25.11 27.23 o 7 3 2 0.11 12.37 23.57 o 9 3 2 143.81 144.09 30.40 o 11 3 2 3.84 45.49 21.02 o 13 3 2 55.84 69.52 21.90 o 15 3 2 22.75 15.14 14.33 o 17 3 2 38.18 9.93 12.56 o 19 3 2 0.96 0.00 6.39 o -16 4 2 6.77 2.28 6.03 o -14 4 2 4.54 5.81 7.36 o -12 4 2 0.00 0.00 9.32 o -10 4 2 2.65 11.14 13.20 o -8 4 2 3.43 0.00 15.68 o -6 4 2 36.28 48.32 16.12 o -4 4 2 1.91 3.00 18.21 o -2 4 2 8.44 17.66 17.66 o 0 4 2 0.12 10.51 10.51 o 2 4 2 0.18 10.10 13.41 o 4 4 2 34.33 61.27 15.32 o 6 4 2 0.67 6.92 14.68 o 8 4 2 12.51 14.72 12.47 o 10 4 2 22.04 29.44 10.59 o 12 4 2 13.31 6.15 9.36 o -27 1 3 14.57 0.00 19.21 o -25 1 3 0.75 24.07 20.75 o -23 1 3 28.22 35.08 34.38 o -21 1 3 9.81 12.69 40.53 o -19 1 3 863.66 924.03 76.14 o -17 1 3 840.96 864.08 69.55 o -15 1 3 111.41 34.55 47.91 o -13 1 3 936.11 1119.68 73.77 o -11 1 3 34.60 60.20 25.99 o -9 1 3 4261.80 4377.35 120.27 o -7 1 3 670.49 772.34 62.50 o -5 1 3 3278.59 3327.93 99.72 o -3 1 3 66517.10 66627.68 423.58 o -1 1 3 6.04 127.19 34.98 o 1 1 3 4174.76 4033.12 116.36 o 3 1 3 1296.46 1280.87 76.84 o 5 1 3 666.32 723.02 60.69 o 7 1 3 1516.53 1586.84 79.87 o 9 1 3 101.53 150.74 39.53 o 11 1 3 224.67 234.86 46.80 o 13 1 3 1510.75 1449.92 92.00 o 15 1 3 8.64 33.03 36.24 o 17 1 3 353.99 422.09 54.68 o 19 1 3 13.19 17.27 30.90 o 21 1 3 26.02 22.84 22.84 o 23 1 3 0.75 16.85 16.85 o -26 2 3 0.07 2.31 7.63 o -24 2 3 30.77 6.77 16.66 o -22 2 3 11.87 8.76 23.74 o -20 2 3 3.39 15.09 25.12 o -18 2 3 3.90 15.80 34.97 o -16 2 3 231.74 182.45 37.98 o -14 2 3 85.04 95.73 35.92 o -12 2 3 826.32 834.43 58.01 o -10 2 3 2092.02 2256.37 90.55 o -8 2 3 378.40 337.07 44.82 o -6 2 3 132.41 106.02 40.23 o -4 2 3 18.66 91.04 29.95 o -2 2 3 3315.41 3482.55 110.43 o 0 2 3 313.23 322.27 39.32 o 2 2 3 669.82 724.84 61.07 o 4 2 3 638.82 623.15 59.29 o 6 2 3 762.16 817.21 62.06 o 8 2 3 149.41 204.53 51.05 o 10 2 3 181.66 173.17 46.63 o 12 2 3 132.03 16.07 41.26 o 16 2 3 376.94 249.61 42.11 o 20 2 3 6.07 12.72 15.72 o 22 2 3 9.52 20.47 11.37 o -23 3 3 3.32 7.81 7.39 o -21 3 3 7.11 2.22 11.70 o -19 3 3 5.56 26.08 10.61 o -17 3 3 56.93 61.31 23.10 o -15 3 3 70.11 114.83 29.18 o -13 3 3 16.57 0.00 25.27 o -11 3 3 34.98 69.11 27.38 o -9 3 3 127.49 105.79 35.62 o -7 3 3 17.63 66.89 28.57 o -5 3 3 21.77 42.18 31.08 o -3 3 3 31.38 56.54 32.10 o -1 3 3 144.97 130.74 35.19 o 1 3 3 6.28 36.40 36.40 o 3 3 3 10.52 8.40 26.54 o 5 3 3 0.02 4.14 23.45 o 7 3 3 31.81 12.28 29.38 o 9 3 3 27.44 0.00 24.21 o 11 3 3 10.22 23.09 23.09 o 13 3 3 0.55 3.22 15.34 o 15 3 3 12.56 24.61 13.65 o 17 3 3 43.42 6.46 13.69 o 19 3 3 1.24 17.20 8.58 o -18 4 3 3.22 4.34 4.74 o -16 4 3 0.05 3.49 5.79 o -14 4 3 6.45 8.70 8.70 o -12 4 3 9.82 24.73 11.29 o -10 4 3 0.11 10.81 10.81 o -6 4 3 2.42 18.49 14.78 o -4 4 3 0.02 8.41 16.05 o -2 4 3 1.52 2.60 16.18 o 0 4 3 0.16 2.30 9.64 o 2 4 3 2.79 7.27 14.66 o 4 4 3 39.85 30.16 14.49 o 6 4 3 0.62 4.32 13.11 o 8 4 3 15.20 3.83 11.69 o 10 4 3 9.20 3.27 8.88 o 12 4 3 0.45 10.60 6.00 o -30 0 4 28.72 8.47 17.04 o -26 0 4 138.32 189.10 38.76 o -24 0 4 84.63 104.80 35.55 o -22 0 4 1096.97 1011.27 77.81 o -20 0 4 76.06 35.18 41.02 o -18 0 4 28.91 61.48 36.72 o -16 0 4 101.66 25.92 43.46 o -12 0 4 64.02 16.59 36.91 o -10 0 4 5590.49 5728.14 142.61 o -8 0 4 26410.67 25999.59 279.89 o -6 0 4 4242.00 4299.04 105.05 o -4 0 4 64454.24 64297.07 373.63 o -2 0 4 3850.96 3844.48 87.00 o 0 0 4 217.11 256.50 35.60 o 2 0 4 10935.76 10685.58 172.37 o 4 0 4 99.29 117.11 34.53 o 6 0 4 21968.04 22748.19 284.60 o 8 0 4 3466.77 3515.75 118.52 o 10 0 4 1880.33 1918.31 95.16 o 12 0 4 2.14 0.00 35.72 o 14 0 4 803.49 881.38 72.45 o 16 0 4 58.59 65.52 35.59 o 18 0 4 6.19 6.03 31.52 o 20 0 4 3.28 4.93 18.94 o 22 0 4 29.46 14.27 19.33 o -29 1 4 7.40 5.13 13.64 o -27 1 4 5.47 45.40 16.57 o -25 1 4 0.41 10.10 24.85 o -23 1 4 272.55 277.32 39.75 o -21 1 4 55.59 118.54 34.95 o -19 1 4 17.65 74.43 34.38 o -17 1 4 928.93 943.36 72.46 o -15 1 4 90.89 22.57 39.40 o -13 1 4 37.67 5.36 45.66 o -11 1 4 1590.03 1577.19 80.36 o -9 1 4 95.75 180.50 40.76 o -7 1 4 30.34 38.30 38.30 o -5 1 4 5709.81 5728.37 128.98 o -3 1 4 68900.86 68707.14 446.00 o -1 1 4 296.29 279.57 43.99 o 1 1 4 380.78 386.30 52.43 o 3 1 4 3565.57 3494.78 119.20 o 5 1 4 78.24 50.57 39.01 o 7 1 4 10.57 53.74 39.69 o 9 1 4 459.14 439.80 62.37 o 11 1 4 1678.11 1575.65 87.15 o 13 1 4 26.92 106.40 38.36 o 15 1 4 0.36 13.03 41.83 o 17 1 4 53.19 103.88 39.44 o 19 1 4 2.27 15.77 26.26 o 21 1 4 18.65 12.14 23.13 o 23 1 4 6.74 14.05 12.10 o -26 2 4 3.96 12.68 9.73 o -24 2 4 20.81 21.03 21.03 o -20 2 4 1.15 4.99 27.82 o -18 2 4 8.25 0.00 31.80 o -16 2 4 113.37 121.82 38.55 o -14 2 4 105.11 139.03 33.27 o -12 2 4 501.83 597.78 58.28 o -10 2 4 1893.01 1830.77 88.00 o -8 2 4 56.04 118.45 36.07 o -6 2 4 68.86 65.75 36.06 o -4 2 4 32.13 19.23 36.18 o -2 2 4 1660.40 1692.82 78.78 o 0 2 4 140.54 96.08 30.24 o 2 2 4 161.53 114.85 42.95 o 4 2 4 2.84 5.36 34.43 o 6 2 4 469.55 461.50 52.33 o 8 2 4 250.66 284.22 48.69 o 10 2 4 153.08 81.44 40.46 o 12 2 4 78.37 52.77 36.81 o 14 2 4 170.31 197.14 32.97 o 16 2 4 10.42 4.40 20.67 o 18 2 4 27.10 53.93 19.29 o 20 2 4 0.35 10.75 16.09 o -21 3 4 11.44 16.18 11.25 o -19 3 4 98.90 78.68 18.50 o -17 3 4 1.27 13.44 19.02 o -15 3 4 40.06 29.27 21.90 o -13 3 4 1.25 15.67 25.89 o -11 3 4 24.42 29.71 30.14 o -9 3 4 4.41 0.00 32.75 o -7 3 4 109.44 86.54 38.81 o -5 3 4 108.85 137.39 38.08 o -3 3 4 211.39 307.42 38.73 o -1 3 4 171.35 93.40 37.81 o 1 3 4 163.81 169.42 32.91 o 3 3 4 16.00 0.00 31.95 o 5 3 4 218.29 240.53 37.83 o 7 3 4 26.30 15.99 28.96 o 9 3 4 31.76 0.00 25.59 o 11 3 4 4.26 13.69 19.38 o 13 3 4 43.04 11.87 18.11 o 15 3 4 28.05 12.02 14.00 o 17 3 4 0.21 11.52 11.52 o -18 4 4 0.02 2.70 4.13 o -16 4 4 0.44 0.00 6.67 o -14 4 4 0.00 8.69 8.69 o -12 4 4 6.84 2.06 11.89 o -10 4 4 25.35 23.25 14.76 o -8 4 4 3.62 20.45 20.45 o -6 4 4 10.49 37.76 16.25 o -4 4 4 38.48 16.04 15.69 o -2 4 4 48.64 62.58 15.64 o 0 4 4 3.97 3.47 8.41 o 2 4 4 1.28 2.32 13.70 o 6 4 4 1.62 5.92 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