#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/52/2225208.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_2225208_Fobs loop_ _publ_author_name 'Yin, Ling' 'Zhao, Gui-Long' 'Jia, Jiong' 'Meng, Qing-Yang' 'Wang, Jian-wu' _publ_section_title ; (3-Phenylisoxazol-5-yl)methanol ; _journal_coeditor_code CV2692 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o536 _journal_volume 66 _journal_year 2010 _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 98.510 _cell_angle_gamma 90.000 _cell_length_a 41.0300 _cell_length_b 5.6940 _cell_length_c 7.3480 _exptl_crystal_F_000 736.00 _reflns_d_resolution_high 0.8392 _[local]_cod_data_source_file cv2692Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 100115b in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 378.45 _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 4 0 0 4812.68 4646.44 154.55 o 6 0 0 874.45 789.47 27.15 o 8 0 0 5934.80 5026.99 166.73 o 12 0 0 2169.05 2237.18 75.29 o 14 0 0 1899.10 1855.64 63.49 o 16 0 0 1199.87 1250.60 43.86 o 18 0 0 1894.00 1985.35 68.46 o 20 0 0 565.36 643.98 24.82 o 22 0 0 2872.02 3247.88 110.82 o 24 0 0 76.21 102.29 7.67 o 26 0 0 1357.91 1392.48 50.81 o 28 0 0 3009.81 3126.62 108.34 o 30 0 0 342.36 380.70 18.57 o 32 0 0 101.82 96.23 9.22 o 34 0 0 104.22 116.11 11.09 o 36 0 0 1090.57 1034.40 41.82 o 38 0 0 212.48 240.88 15.53 o 40 0 0 27.12 28.81 8.15 o 42 0 0 42.57 50.94 13.79 o 44 0 0 19.08 65.10 15.03 o 46 0 0 12.01 32.30 13.05 o 48 0 0 197.40 378.67 33.17 o 1 1 0 6301.61 6663.13 222.14 o 3 1 0 70.25 66.52 4.92 o 5 1 0 2518.91 2387.50 57.79 o 7 1 0 1574.46 1560.51 38.79 o 9 1 0 1646.65 1558.14 44.80 o 11 1 0 1287.27 1256.83 42.24 o 13 1 0 895.12 878.50 35.04 o 15 1 0 1144.19 1147.47 47.88 o 17 1 0 3009.07 3419.69 232.76 o 19 1 0 160.71 188.45 24.46 o 21 1 0 3967.32 4532.29 467.27 o 23 1 0 75.26 96.88 5.83 o 25 1 0 83.16 100.87 6.07 o 27 1 0 519.86 519.69 67.55 o 29 1 0 2491.48 2360.92 228.48 o 31 1 0 1546.69 1523.67 204.50 o 33 1 0 347.76 378.53 60.04 o 35 1 0 12.82 19.67 7.33 o 37 1 0 248.99 235.39 30.94 o 39 1 0 557.68 517.15 46.19 o 41 1 0 41.92 66.28 8.75 o 43 1 0 60.80 69.44 10.06 o 45 1 0 0.16 26.95 9.13 o 47 1 0 0.74 38.77 9.97 o 0 2 0 58.17 44.23 8.95 o 2 2 0 3906.12 4142.51 141.91 o 4 2 0 4533.67 4702.81 242.70 o 6 2 0 405.99 418.85 19.05 o 8 2 0 6670.19 6845.08 443.85 o 10 2 0 1118.69 1059.61 45.34 o 12 2 0 890.65 824.80 38.80 o 14 2 0 2035.68 2316.38 120.76 o 16 2 0 155.74 133.70 9.40 o 18 2 0 335.00 341.68 26.04 o 20 2 0 232.89 243.94 24.36 o 22 2 0 222.92 180.81 23.67 o 24 2 0 151.74 153.83 18.31 o 26 2 0 44.29 48.30 5.98 o 28 2 0 1.50 -0.10 3.56 o 30 2 0 387.48 434.11 87.13 o 32 2 0 1006.38 1009.93 159.19 o 34 2 0 444.77 409.62 64.88 o 36 2 0 104.62 91.12 10.64 o 38 2 0 465.69 421.96 87.00 o 40 2 0 355.32 359.17 45.02 o 42 2 0 4.80 4.75 6.53 o 44 2 0 6.70 10.68 11.04 o 46 2 0 16.32 34.34 18.61 o 1 3 0 636.39 608.38 27.98 o 3 3 0 9.08 11.49 5.25 o 5 3 0 973.16 992.91 42.18 o 7 3 0 5338.78 5940.18 238.54 o 9 3 0 188.34 201.96 13.73 o 11 3 0 307.94 344.88 15.65 o 13 3 0 12.91 18.45 5.22 o 15 3 0 1369.77 1339.22 57.94 o 17 3 0 492.82 469.54 48.52 o 19 3 0 93.16 109.15 11.25 o 21 3 0 169.98 180.33 10.86 o 23 3 0 405.99 418.54 51.60 o 25 3 0 141.94 156.45 11.49 o 27 3 0 23.79 32.56 6.74 o 29 3 0 1306.42 1179.70 113.74 o 31 3 0 28.78 21.95 8.48 o 33 3 0 172.72 195.28 15.53 o 35 3 0 143.81 152.34 37.68 o 37 3 0 1.74 -2.14 6.81 o 39 3 0 86.96 103.83 13.10 o 41 3 0 15.72 16.62 9.21 o 43 3 0 3.15 11.52 14.47 o 0 4 0 2214.72 2125.24 115.17 o 2 4 0 253.44 273.44 18.22 o 4 4 0 13.17 19.49 9.32 o 6 4 0 130.36 162.60 15.37 o 8 4 0 445.05 424.40 43.30 o 10 4 0 7.94 7.50 6.46 o 12 4 0 157.31 172.43 22.34 o 14 4 0 510.99 467.21 21.13 o 16 4 0 284.94 235.05 14.64 o 18 4 0 17.89 15.53 6.99 o 20 4 0 279.06 259.00 16.03 o 22 4 0 94.74 91.99 25.13 o 24 4 0 191.10 226.37 14.04 o 26 4 0 88.61 89.34 17.98 o 28 4 0 1064.38 1007.18 106.74 o 30 4 0 19.72 30.51 12.45 o 32 4 0 39.59 34.59 14.29 o 34 4 0 130.80 145.01 25.60 o 36 4 0 35.63 28.74 21.37 o 38 4 0 0.30 -8.57 19.26 o 1 5 0 840.92 804.87 39.48 o 3 5 0 148.22 150.56 17.04 o 5 5 0 279.86 314.35 25.53 o 7 5 0 212.95 201.83 17.19 o 9 5 0 150.28 152.44 17.22 o 11 5 0 188.64 210.85 18.60 o 13 5 0 606.33 608.34 71.97 o 15 5 0 49.36 74.31 18.65 o 17 5 0 220.84 220.08 22.27 o 19 5 0 21.67 34.09 15.93 o 21 5 0 67.97 101.66 15.06 o 23 5 0 428.73 394.75 87.84 o 25 5 0 54.45 95.13 29.45 o 27 5 0 143.99 170.90 63.17 o 29 5 0 20.95 27.75 11.87 o 31 5 0 2.56 15.02 10.57 o 0 6 0 23.95 34.54 15.41 o 2 6 0 196.63 191.79 20.67 o 4 6 0 123.80 137.67 17.97 o 6 6 0 216.43 256.71 22.42 o 8 6 0 78.95 70.39 14.68 o 10 6 0 41.10 45.45 17.77 o 12 6 0 6.57 0.15 9.01 o 14 6 0 114.70 201.67 70.89 o 16 6 0 5.86 9.08 9.42 o 18 6 0 2.01 53.75 46.59 o 20 6 0 37.05 151.08 71.43 o 22 6 0 40.63 89.52 63.11 o -47 1 1 66.47 108.42 14.40 o -45 1 1 38.19 77.92 12.32 o -43 1 1 43.70 55.52 11.27 o -41 1 1 10.75 34.64 9.46 o -39 1 1 68.24 74.09 10.73 o -37 1 1 207.74 175.00 20.84 o -35 1 1 1167.68 950.45 108.67 o -33 1 1 1834.57 1580.12 190.58 o -31 1 1 7.22 6.06 3.59 o -29 1 1 100.47 103.92 12.83 o -27 1 1 231.06 192.57 25.62 o -25 1 1 106.13 112.58 8.85 o -23 1 1 88.81 132.09 14.56 o -21 1 1 100.75 106.83 18.97 o -19 1 1 3064.43 3205.31 335.32 o -17 1 1 2.17 1.91 1.27 o -15 1 1 2967.69 3142.48 165.61 o -13 1 1 2307.82 2459.83 202.14 o -11 1 1 870.61 838.11 20.35 o -9 1 1 3326.95 3260.47 66.75 o -7 1 1 1726.79 1755.02 36.82 o -5 1 1 9066.98 9046.89 182.92 o -3 1 1 101.11 82.57 3.74 o -1 1 1 35213.45 32479.52 721.09 o 1 1 1 741.53 677.98 25.25 o 3 1 1 29372.73 29494.13 1084.80 o 5 1 1 0.89 5.82 3.91 o 7 1 1 937.01 835.75 18.49 o 9 1 1 287.16 272.16 7.30 o 11 1 1 431.09 404.94 10.06 o 13 1 1 1461.71 1610.99 36.26 o 15 1 1 417.61 392.92 17.00 o 17 1 1 232.99 238.14 36.18 o 19 1 1 506.90 628.25 42.14 o 21 1 1 1160.13 1211.66 124.33 o 23 1 1 0.07 0.98 2.49 o 25 1 1 1.72 11.73 3.39 o 27 1 1 20.87 30.21 4.57 o 29 1 1 989.41 886.17 60.24 o 31 1 1 170.13 166.44 15.28 o 33 1 1 21.42 29.07 5.33 o 35 1 1 2270.03 2123.03 266.74 o 37 1 1 329.56 381.35 37.11 o 39 1 1 13.56 20.17 5.43 o 41 1 1 77.64 118.47 15.52 o 43 1 1 3.44 4.35 8.45 o 45 1 1 66.67 56.53 15.78 o -46 2 1 7.86 30.25 11.96 o -44 2 1 8.72 22.30 10.96 o -42 2 1 15.33 22.63 7.96 o -40 2 1 90.76 77.99 10.42 o -38 2 1 126.91 132.23 29.23 o -36 2 1 35.44 26.78 7.49 o -34 2 1 327.20 273.16 74.11 o -32 2 1 795.78 658.28 134.97 o -30 2 1 64.57 85.51 11.42 o -28 2 1 731.83 671.34 129.04 o -26 2 1 122.77 137.38 20.63 o -24 2 1 5.73 6.54 4.16 o -22 2 1 0.26 -0.54 2.91 o -20 2 1 929.49 932.57 124.80 o -18 2 1 1524.71 1593.72 198.91 o -16 2 1 1976.71 2170.98 126.74 o -14 2 1 178.14 172.17 13.88 o -12 2 1 1256.63 1216.80 32.73 o -10 2 1 71.45 72.19 5.36 o -8 2 1 1250.14 1281.50 34.08 o -6 2 1 117.14 108.08 6.90 o -4 2 1 712.43 797.91 31.84 o -2 2 1 294.95 250.13 13.26 o 0 2 1 65.28 72.82 7.20 o 2 2 1 485.12 489.24 31.18 o 4 2 1 2578.01 2462.51 86.74 o 6 2 1 38.93 40.98 5.98 o 8 2 1 23.62 20.84 4.98 o 10 2 1 106.04 107.42 7.59 o 12 2 1 111.83 126.77 7.09 o 14 2 1 1179.52 1233.81 27.87 o 16 2 1 5.77 6.30 2.11 o 18 2 1 1307.69 1391.39 81.87 o 20 2 1 1801.88 1783.80 105.11 o 22 2 1 64.85 71.26 6.67 o 24 2 1 134.08 156.81 23.80 o 26 2 1 49.56 53.81 10.25 o 28 2 1 0.43 5.56 4.24 o 30 2 1 490.38 489.53 75.03 o 32 2 1 0.58 -0.70 4.13 o 34 2 1 467.13 439.42 68.51 o 36 2 1 277.32 251.31 20.98 o 38 2 1 30.88 30.08 6.84 o 40 2 1 5.68 12.11 8.11 o 42 2 1 43.69 54.30 11.69 o 44 2 1 6.80 11.93 10.81 o -43 3 1 4.04 16.32 12.30 o -41 3 1 46.74 68.92 16.05 o -39 3 1 4.77 7.40 11.27 o -37 3 1 11.79 18.69 12.14 o -35 3 1 0.01 -4.53 9.80 o -33 3 1 615.03 561.00 155.11 o -31 3 1 9.71 19.60 10.60 o -29 3 1 378.14 295.48 70.57 o -27 3 1 260.16 248.49 31.02 o -25 3 1 1482.38 1409.06 147.49 o -23 3 1 131.02 159.24 11.26 o -21 3 1 162.93 199.72 12.88 o -19 3 1 438.09 469.46 27.20 o -17 3 1 57.41 45.61 6.17 o -15 3 1 183.26 205.41 10.31 o -13 3 1 260.58 230.80 14.65 o -11 3 1 390.59 454.61 22.45 o -9 3 1 2314.38 2379.01 224.31 o -7 3 1 53.56 61.84 8.88 o -5 3 1 0.33 0.35 4.32 o -3 3 1 3774.68 4230.85 147.81 o -1 3 1 56.45 76.24 9.54 o 1 3 1 18.13 18.65 5.61 o 3 3 1 207.72 203.99 13.46 o 5 3 1 1760.06 1725.37 105.48 o 7 3 1 154.03 168.14 36.96 o 9 3 1 195.18 202.30 13.87 o 11 3 1 183.94 205.46 27.02 o 13 3 1 327.03 348.85 16.09 o 15 3 1 11.63 13.36 5.39 o 17 3 1 0.07 -3.58 3.58 o 19 3 1 42.87 67.25 11.45 o 21 3 1 193.82 182.54 10.52 o 23 3 1 18.61 26.55 6.00 o 25 3 1 12.68 5.36 5.79 o 27 3 1 208.73 239.45 33.46 o 29 3 1 108.54 114.22 10.13 o 31 3 1 309.71 272.56 43.12 o 33 3 1 163.69 145.18 11.45 o 35 3 1 19.53 14.86 6.46 o 37 3 1 32.08 27.11 8.64 o 39 3 1 11.07 29.71 10.08 o 41 3 1 26.21 33.10 10.99 o -38 4 1 16.58 12.20 10.72 o -36 4 1 0.03 -2.16 9.12 o -34 4 1 107.51 84.79 12.96 o -32 4 1 127.68 156.50 25.32 o -30 4 1 15.04 15.97 7.85 o -28 4 1 164.31 124.40 14.02 o -26 4 1 507.21 460.39 53.23 o -24 4 1 652.75 564.43 77.52 o -22 4 1 179.82 204.45 42.12 o -20 4 1 1250.82 1154.81 57.88 o -18 4 1 310.93 272.19 23.36 o -16 4 1 36.27 45.33 8.23 o -14 4 1 30.16 26.67 6.97 o -12 4 1 15.30 18.03 6.22 o -10 4 1 3.86 2.23 5.69 o -8 4 1 107.56 156.34 15.28 o -6 4 1 149.26 157.11 19.69 o -4 4 1 76.00 104.27 12.65 o -2 4 1 389.33 372.17 22.04 o 0 4 1 625.82 563.02 35.96 o 2 4 1 17.20 20.08 7.19 o 4 4 1 942.05 822.03 111.00 o 6 4 1 2146.87 1994.61 190.34 o 8 4 1 83.19 85.40 13.54 o 10 4 1 257.17 244.02 19.51 o 12 4 1 137.38 145.51 14.77 o 14 4 1 96.81 114.09 18.84 o 16 4 1 11.13 15.21 6.89 o 18 4 1 132.86 152.45 17.74 o 20 4 1 144.12 171.70 18.83 o 22 4 1 978.42 925.46 106.28 o 24 4 1 1.21 19.20 7.83 o 26 4 1 984.67 945.13 162.80 o 28 4 1 701.39 647.82 70.68 o 30 4 1 14.86 25.10 7.83 o 32 4 1 20.39 10.80 7.67 o 34 4 1 59.27 57.52 11.63 o 36 4 1 57.98 48.22 14.23 o -31 5 1 43.21 47.04 26.21 o -29 5 1 0.58 8.27 10.50 o -27 5 1 23.90 36.79 32.43 o -25 5 1 14.86 29.24 12.24 o -23 5 1 48.73 86.08 23.42 o -21 5 1 9.19 29.01 18.01 o -19 5 1 92.12 110.89 44.23 o -17 5 1 95.61 136.22 55.90 o -15 5 1 171.26 183.06 26.84 o -13 5 1 95.59 121.04 13.12 o -11 5 1 236.33 205.56 14.50 o -9 5 1 198.77 194.64 18.95 o -7 5 1 514.70 478.27 29.69 o -5 5 1 738.90 777.47 38.60 o -3 5 1 877.11 891.38 42.44 o -1 5 1 8.24 14.70 8.11 o 1 5 1 3.33 -2.99 6.32 o 3 5 1 13.66 21.40 8.22 o 5 5 1 623.92 557.65 63.23 o 7 5 1 979.61 928.84 171.88 o 9 5 1 123.15 137.77 43.61 o 11 5 1 327.21 275.97 44.17 o 13 5 1 229.23 262.63 55.26 o 15 5 1 23.58 47.88 17.89 o 17 5 1 191.68 237.55 42.02 o 19 5 1 145.97 176.32 19.08 o 21 5 1 0.52 10.10 7.87 o 23 5 1 36.83 40.52 14.17 o 25 5 1 0.55 11.64 12.33 o 27 5 1 46.14 67.84 30.93 o 29 5 1 9.23 27.27 11.08 o 31 5 1 11.43 11.95 11.11 o -22 6 1 0.92 57.11 69.20 o -20 6 1 18.07 70.23 63.11 o -18 6 1 66.02 134.25 55.85 o -16 6 1 1.08 50.50 49.26 o -14 6 1 41.07 158.35 90.75 o -12 6 1 7.45 13.67 13.17 o -10 6 1 386.15 362.74 28.53 o -8 6 1 82.60 87.86 15.42 o -6 6 1 49.69 65.12 14.22 o -4 6 1 120.89 138.64 17.96 o -2 6 1 143.73 159.22 18.96 o 0 6 1 13.90 8.23 8.31 o 2 6 1 24.31 14.17 9.10 o 4 6 1 0.62 1.94 7.77 o 6 6 1 42.19 56.26 13.03 o 8 6 1 10.41 11.94 8.77 o 10 6 1 0.01 2.14 8.24 o 12 6 1 131.80 139.32 38.64 o 14 6 1 1.15 -8.09 8.10 o 16 6 1 60.00 180.24 86.02 o 18 6 1 24.59 31.31 14.78 o 20 6 1 11.49 43.81 57.23 o -48 0 2 297.15 365.13 32.68 o -46 0 2 238.58 296.55 28.70 o -44 0 2 13.31 25.22 12.67 o -42 0 2 139.65 132.81 20.00 o -40 0 2 73.84 76.78 15.65 o -38 0 2 101.64 94.79 16.40 o -36 0 2 1170.18 995.00 58.02 o -34 0 2 260.08 229.21 22.11 o -32 0 2 148.97 127.84 17.15 o -30 0 2 9.33 14.41 8.82 o -28 0 2 1845.26 1757.99 63.24 o -26 0 2 47.99 44.69 5.80 o -24 0 2 2.57 3.88 2.98 o -22 0 2 597.22 664.19 26.03 o -20 0 2 14113.38 15640.17 422.91 o -18 0 2 688.27 799.51 29.90 o -16 0 2 113.53 111.79 6.91 o -14 0 2 2709.15 2744.88 93.08 o -12 0 2 808.52 866.48 39.07 o -10 0 2 797.97 774.47 34.60 o -8 0 2 4385.98 4358.93 125.92 o -6 0 2 6419.95 6136.73 268.36 o -4 0 2 954.37 918.80 35.75 o -2 0 2 1668.09 1632.44 42.97 o 0 0 2 12721.96 12267.45 309.84 o 2 0 2 143222.59 121019.32 4004.74 o 4 0 2 2461.85 2417.58 75.60 o 6 0 2 10366.59 10470.78 315.17 o 8 0 2 4399.66 4316.68 110.82 o 10 0 2 404.58 415.85 12.67 o 12 0 2 4437.09 4557.56 117.31 o 14 0 2 1822.42 1778.80 47.47 o 16 0 2 1527.07 1510.38 53.17 o 18 0 2 7.81 15.86 3.69 o 20 0 2 1572.87 1605.18 57.15 o 22 0 2 235.18 253.88 13.00 o 24 0 2 83.29 82.60 8.04 o 26 0 2 7.53 11.04 4.56 o 28 0 2 2261.45 2249.11 80.38 o 30 0 2 2822.87 2812.79 99.52 o 32 0 2 382.53 467.13 32.92 o 34 0 2 509.73 493.10 34.41 o 36 0 2 84.13 106.84 17.52 o 38 0 2 851.76 862.70 54.54 o 40 0 2 64.16 77.52 16.52 o 42 0 2 3.93 8.20 10.93 o 44 0 2 117.32 114.79 20.62 o -47 1 2 0.33 36.11 11.04 o -45 1 2 0.05 16.03 8.71 o -43 1 2 5.08 20.91 8.55 o -41 1 2 58.78 50.55 10.52 o -39 1 2 97.36 78.40 13.98 o -37 1 2 206.21 190.11 30.18 o -35 1 2 393.56 299.31 31.81 o -33 1 2 50.94 60.32 7.56 o -31 1 2 789.19 739.22 66.75 o -29 1 2 244.53 244.70 16.32 o -27 1 2 1544.35 1409.61 192.51 o -25 1 2 431.48 359.96 43.55 o -23 1 2 156.36 157.97 18.51 o -21 1 2 2072.79 2106.99 271.96 o -19 1 2 827.91 842.28 60.94 o -17 1 2 569.52 609.32 47.46 o -15 1 2 2071.85 2067.45 119.30 o -13 1 2 702.80 707.58 18.69 o -11 1 2 217.17 181.06 6.66 o -9 1 2 0.00 0.49 1.48 o -7 1 2 1506.79 1393.34 39.13 o -5 1 2 807.86 832.83 18.64 o -3 1 2 11237.92 11456.17 251.65 o -1 1 2 1.97 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