#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/15/2211586.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_2211586_Fobs loop_ _publ_author_name 'Guo, Sheng-Rong' 'Yuan, Yan-Qin' _publ_section_title ; 4-Fluoro-3-nitrophenyl methyl sulfone ; _journal_coeditor_code RZ2092 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o5707 _journal_page_last o5708 _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 108.595 _cell_angle_gamma 90.000 _cell_length_a 7.8514 _cell_length_b 9.7882 _cell_length_c 12.2153 _exptl_crystal_F_000 448.00 _reflns_d_resolution_high 0.8350 _[local]_cod_data_source_file rz2092Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' G2M in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 114.14 _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 0 284.79 306.16 5.72 o 2 0 0 203.27 190.45 3.08 o 3 0 0 9.84 4.74 1.21 o 4 0 0 793.57 829.60 12.00 o 5 0 0 999.96 976.79 13.94 o 6 0 0 458.46 438.13 7.59 o 7 0 0 232.28 233.95 8.32 o 8 0 0 39.05 31.21 3.10 o 1 1 0 21.09 13.55 0.45 o 2 1 0 12978.20 12206.11 110.44 o 3 1 0 52.26 37.95 0.85 o 4 1 0 69.36 51.12 1.14 o 5 1 0 192.17 172.78 2.64 o 6 1 0 101.06 96.47 2.50 o 7 1 0 84.21 71.03 3.03 o 8 1 0 42.44 43.06 2.53 o 0 2 0 3908.90 3977.78 42.51 o 1 2 0 855.69 904.22 8.36 o 2 2 0 6794.84 6794.93 62.97 o 3 2 0 3.98 4.31 0.31 o 4 2 0 707.79 748.99 7.54 o 5 2 0 747.67 745.47 9.41 o 6 2 0 169.91 174.50 3.62 o 7 2 0 304.25 297.36 5.34 o 8 2 0 6.15 10.12 1.52 o 1 3 0 72.68 86.49 2.10 o 2 3 0 52.42 59.36 1.60 o 3 3 0 849.08 879.37 10.12 o 4 3 0 123.96 141.85 2.72 o 5 3 0 74.46 70.35 1.98 o 6 3 0 5.79 8.38 1.45 o 7 3 0 1.54 2.30 0.71 o 8 3 0 67.05 75.12 5.75 o 0 4 0 334.53 378.28 5.11 o 1 4 0 46.90 58.42 1.12 o 2 4 0 895.55 1047.45 8.79 o 3 4 0 0.21 -0.30 0.30 o 4 4 0 2.54 3.26 0.51 o 5 4 0 90.15 104.63 2.48 o 6 4 0 1.37 1.67 0.70 o 7 4 0 147.87 148.40 4.54 o 8 4 0 14.63 20.77 2.85 o 1 5 0 255.28 294.77 2.76 o 2 5 0 25.30 30.11 0.79 o 3 5 0 72.13 63.01 1.97 o 4 5 0 2.73 3.82 0.77 o 5 5 0 176.27 162.65 5.99 o 6 5 0 40.81 41.14 2.99 o 7 5 0 14.10 22.01 1.97 o 8 5 0 50.13 45.95 2.57 o 0 6 0 817.36 970.48 13.70 o 1 6 0 1725.53 1820.80 15.03 o 2 6 0 592.66 610.12 6.72 o 3 6 0 50.27 51.19 1.68 o 4 6 0 93.99 78.58 2.14 o 5 6 0 38.04 29.55 1.81 o 6 6 0 82.86 78.45 3.22 o 7 6 0 4.11 4.91 1.08 o 1 7 0 207.47 202.51 5.23 o 2 7 0 27.32 30.49 1.12 o 3 7 0 506.43 474.30 9.75 o 4 7 0 112.30 108.33 2.36 o 5 7 0 4.79 5.07 1.42 o 6 7 0 22.04 22.85 1.98 o 7 7 0 23.98 28.82 2.14 o 0 8 0 390.21 371.69 6.73 o 1 8 0 1043.37 1025.21 12.35 o 2 8 0 16.59 21.10 1.21 o 3 8 0 10.84 10.04 1.00 o 4 8 0 12.18 11.80 1.13 o 5 8 0 200.92 190.01 4.30 o 6 8 0 194.92 186.11 4.42 o 1 9 0 363.07 358.63 6.56 o 2 9 0 14.43 19.25 1.28 o 3 9 0 153.44 158.02 3.61 o 4 9 0 103.10 103.09 3.78 o 5 9 0 33.05 31.84 2.15 o 0 10 0 30.38 30.14 2.71 o 1 10 0 308.55 307.17 5.46 o 2 10 0 82.54 75.64 2.52 o 3 10 0 3.55 4.66 0.83 o 4 10 0 12.67 13.29 1.69 o 1 11 0 20.27 27.31 1.89 o 2 11 0 8.96 12.95 2.09 o 3 11 0 128.15 124.44 4.41 o -9 1 1 2.89 4.28 1.62 o -8 1 1 3.06 3.63 1.11 o -7 1 1 28.33 25.75 1.84 o -6 1 1 233.93 225.56 4.06 o -5 1 1 115.82 97.74 1.81 o -4 1 1 29.72 26.39 0.79 o -3 1 1 17.36 18.70 0.74 o -2 1 1 11504.96 11216.88 101.80 o -1 1 1 523.32 575.98 4.86 o 0 1 1 1253.02 1384.46 12.32 o 1 1 1 1404.96 1449.93 11.13 o 2 1 1 142.38 123.78 1.65 o 3 1 1 45.81 42.55 0.96 o 4 1 1 28.42 24.52 0.82 o 5 1 1 26.22 21.98 0.88 o 6 1 1 270.12 252.39 4.68 o 7 1 1 111.66 108.38 3.87 o 8 1 1 14.52 15.28 1.80 o -8 2 1 68.16 60.87 3.48 o -7 2 1 156.82 141.74 3.36 o -6 2 1 92.26 78.92 4.93 o -5 2 1 9.22 7.65 0.75 o -4 2 1 2692.17 2837.05 25.46 o -3 2 1 243.57 231.75 2.68 o -2 2 1 1641.69 1814.62 16.41 o -1 2 1 5208.37 5015.59 46.25 o 0 2 1 1579.16 1648.13 14.58 o 1 2 1 0.71 0.40 0.10 o 2 2 1 244.51 220.06 2.20 o 3 2 1 103.72 85.40 1.40 o 4 2 1 42.14 37.23 0.97 o 5 2 1 185.15 166.12 3.29 o 6 2 1 3.51 3.56 0.68 o 7 2 1 10.32 10.73 1.59 o 8 2 1 85.84 82.74 3.64 o -8 3 1 5.69 9.33 1.42 o -7 3 1 130.48 117.15 3.03 o -6 3 1 595.01 588.28 8.15 o -5 3 1 457.13 409.78 10.36 o -4 3 1 2.25 1.42 0.77 o -3 3 1 259.47 285.70 3.97 o -2 3 1 2312.36 2562.63 23.00 o -1 3 1 4503.07 4676.36 49.39 o 0 3 1 3040.69 3150.79 24.65 o 1 3 1 3235.48 3295.17 28.95 o 2 3 1 71.68 72.06 1.24 o 3 3 1 13.57 9.19 0.40 o 4 3 1 784.75 791.27 9.70 o 5 3 1 808.03 784.90 10.01 o 6 3 1 344.80 324.69 5.47 o 7 3 1 224.43 234.03 4.70 o 8 3 1 1.69 3.62 1.59 o -8 4 1 42.36 39.98 2.40 o -7 4 1 145.88 137.57 4.64 o -6 4 1 19.22 18.49 2.97 o -5 4 1 13.90 14.20 0.93 o -4 4 1 10.01 14.38 1.98 o -3 4 1 1878.74 1978.29 21.12 o -2 4 1 2158.96 2314.62 20.69 o -1 4 1 88.86 67.34 1.19 o 0 4 1 10.57 11.47 0.38 o 1 4 1 26.18 21.74 0.57 o 2 4 1 729.26 734.65 6.58 o 3 4 1 634.63 622.19 6.53 o 4 4 1 820.30 786.46 19.52 o 5 4 1 37.55 41.10 1.54 o 6 4 1 83.46 83.67 3.16 o 7 4 1 147.08 138.35 5.31 o 8 4 1 0.23 2.43 0.88 o -8 5 1 63.13 70.63 3.21 o -7 5 1 79.89 82.18 3.34 o -6 5 1 161.30 155.89 4.42 o -5 5 1 247.42 235.38 6.24 o -4 5 1 325.03 307.34 14.83 o -3 5 1 267.75 271.47 4.23 o -2 5 1 0.05 1.98 0.27 o -1 5 1 3620.37 3900.96 34.23 o 0 5 1 4523.57 4819.17 34.60 o 1 5 1 910.36 967.79 8.34 o 2 5 1 544.39 534.68 5.05 o 3 5 1 170.91 165.68 6.50 o 4 5 1 454.93 438.28 17.87 o 5 5 1 883.51 851.20 13.63 o 6 5 1 166.29 166.62 4.79 o 7 5 1 42.62 49.36 2.65 o -7 6 1 13.79 18.69 1.89 o -6 6 1 11.96 16.61 1.69 o -5 6 1 28.65 35.55 1.94 o -4 6 1 8.55 9.38 1.13 o -3 6 1 454.63 478.90 6.60 o -2 6 1 767.03 790.64 8.02 o -1 6 1 200.38 197.76 2.48 o 0 6 1 55.56 53.36 1.46 o 1 6 1 32.05 31.17 0.84 o 2 6 1 939.57 936.50 19.53 o 3 6 1 294.33 279.97 4.04 o 4 6 1 143.30 152.06 3.34 o 5 6 1 23.54 23.43 2.71 o 6 6 1 114.49 114.31 4.00 o 7 6 1 5.09 8.70 1.33 o -7 7 1 21.40 28.82 2.17 o -6 7 1 83.33 85.79 3.44 o -5 7 1 51.97 54.73 2.51 o -4 7 1 276.98 263.74 4.63 o -3 7 1 22.72 28.17 1.32 o -2 7 1 157.82 181.01 3.10 o -1 7 1 301.13 313.69 3.59 o 0 7 1 424.45 365.01 8.28 o 1 7 1 285.66 286.24 3.78 o 2 7 1 34.11 36.68 1.56 o 3 7 1 36.29 31.70 1.21 o 4 7 1 3.09 2.66 0.66 o 5 7 1 65.89 66.56 4.52 o 6 7 1 85.92 92.30 2.91 o -6 8 1 4.21 8.94 1.35 o -5 8 1 22.72 23.81 2.99 o -4 8 1 20.68 27.20 1.24 o -3 8 1 39.67 41.66 1.46 o -2 8 1 36.17 27.47 1.34 o -1 8 1 131.60 119.26 2.79 o 0 8 1 2.75 4.03 0.57 o 1 8 1 2.39 3.70 0.86 o 2 8 1 128.34 106.45 3.50 o 3 8 1 2.68 5.03 0.67 o 4 8 1 49.21 46.74 1.94 o 5 8 1 24.87 26.38 1.68 o 6 8 1 25.08 31.56 1.73 o -5 9 1 1.44 2.88 0.87 o -4 9 1 3.18 3.84 1.14 o -3 9 1 0.26 0.33 0.50 o -2 9 1 101.95 89.22 3.37 o -1 9 1 0.02 0.68 0.61 o 0 9 1 30.34 25.96 1.31 o 1 9 1 11.40 11.18 1.04 o 2 9 1 0.02 0.92 0.49 o 3 9 1 17.91 20.42 1.82 o 4 9 1 0.05 1.00 0.82 o 5 9 1 0.05 0.55 0.76 o -4 10 1 3.45 4.57 1.06 o -3 10 1 0.96 2.71 1.04 o -2 10 1 22.82 21.46 1.48 o -1 10 1 2.83 3.43 0.96 o 0 10 1 2.25 3.33 0.91 o 1 10 1 23.26 23.39 1.41 o 2 10 1 5.06 5.61 0.89 o 3 10 1 3.38 4.15 1.06 o 4 10 1 32.87 38.05 2.41 o -3 11 1 2.71 6.63 0.90 o -2 11 1 3.04 4.22 0.93 o -1 11 1 23.89 27.83 1.90 o 0 11 1 251.99 227.51 5.92 o 1 11 1 21.56 26.37 1.86 o 2 11 1 6.63 9.61 1.05 o -9 0 2 0.95 4.45 1.56 o -8 0 2 20.98 16.85 2.54 o -7 0 2 204.14 182.67 6.92 o -6 0 2 245.93 228.73 4.72 o -5 0 2 151.34 146.15 5.27 o -4 0 2 146.12 175.17 3.44 o -3 0 2 4078.40 4335.13 53.84 o -2 0 2 3713.51 3789.70 48.19 o -1 0 2 5406.10 5134.17 90.22 o 0 0 2 13028.88 10284.27 242.63 o 1 0 2 8319.86 7706.04 82.12 o 2 0 2 1595.67 1827.74 36.28 o 3 0 2 20.58 29.15 1.92 o 4 0 2 1934.33 2139.91 27.97 o 5 0 2 1560.20 1589.57 21.74 o 6 0 2 93.66 93.82 4.77 o 7 0 2 54.86 51.31 3.76 o 8 0 2 20.32 25.28 3.21 o -9 1 2 72.65 70.64 3.41 o -8 1 2 86.88 84.46 3.47 o -7 1 2 200.94 200.81 3.99 o -6 1 2 14.82 12.14 0.96 o -5 1 2 138.12 127.09 2.10 o -4 1 2 1.11 0.89 0.28 o -3 1 2 101.27 97.97 1.50 o -2 1 2 9613.14 9160.87 83.43 o -1 1 2 822.58 850.06 8.88 o 0 1 2 852.87 910.13 8.26 o 1 1 2 1028.38 1071.03 7.83 o 2 1 2 677.49 700.71 6.87 o 3 1 2 2267.96 2339.02 21.19 o 4 1 2 5.64 3.84 0.44 o 5 1 2 361.32 326.17 4.26 o 6 1 2 0.96 1.77 0.59 o 7 1 2 58.40 62.47 2.97 o 8 1 2 7.43 11.19 2.03 o -9 2 2 0.70 1.84 1.51 o -8 2 2 5.46 6.40 1.24 o -7 2 2 135.65 136.60 3.23 o -6 2 2 110.27 103.76 2.76 o -5 2 2 3.45 3.11 0.53 o -4 2 2 2260.07 2344.67 21.25 o -3 2 2 1014.72 1104.15 10.36 o -2 2 2 4105.65 4434.65 35.47 o -1 2 2 2212.69 2285.31 31.54 o 0 2 2 2357.96 2436.71 21.38 o 1 2 2 585.98 573.44 4.52 o 2 2 2 458.30 532.08 4.84 o 3 2 2 1.14 0.91 0.30 o 4 2 2 723.21 714.78 7.49 o 5 2 2 160.74 159.28 3.30 o 6 2 2 260.32 246.66 4.60 o 7 2 2 66.72 65.11 2.32 o 8 2 2 9.73 10.49 1.61 o -8 3 2 21.52 26.87 1.98 o -7 3 2 8.73 11.27 3.09 o -6 3 2 393.02 395.66 6.05 o -5 3 2 13.86 14.00 1.08 o -4 3 2 2650.89 2853.07 30.14 o -3 3 2 23.76 23.30 0.68 o -2 3 2 2717.18 2856.12 20.25 o -1 3 2 1259.01 1423.32 14.76 o 0 3 2 24.78 24.69 0.62 o 1 3 2 692.87 711.19 6.11 o 2 3 2 1133.99 1125.37 8.60 o 3 3 2 275.90 298.49 3.55 o 4 3 2 17.00 15.56 0.99 o 5 3 2 85.92 88.01 2.37 o 6 3 2 1.46 2.22 0.61 o 7 3 2 24.69 23.52 1.52 o 8 3 2 52.36 51.09 4.30 o -8 4 2 7.13 7.57 1.41 o -7 4 2 8.66 12.45 1.50 o -6 4 2 183.19 182.48 4.70 o -5 4 2 24.40 28.27 1.59 o -4 4 2 663.03 702.87 8.62 o -3 4 2 54.25 57.36 1.21 o -2 4 2 780.83 909.49 8.75 o -1 4 2 148.88 141.51 1.99 o 0 4 2 92.32 69.73 1.09 o 1 4 2 10.57 11.08 0.52 o 2 4 2 5.27 7.61 0.43 o 3 4 2 810.99 832.31 8.44 o 4 4 2 388.22 396.40 5.82 o 5 4 2 38.21 36.08 1.52 o 6 4 2 41.74 44.00 2.23 o 7 4 2 33.46 39.86 2.84 o -8 5 2 0.28 2.91 1.26 o -7 5 2 1.30 2.47 0.83 o -6 5 2 11.06 7.47 1.16 o -5 5 2 0.43 1.77 0.60 o -4 5 2 4.89 4.60 1.14 o -3 5 2 391.36 401.75 5.65 o -2 5 2 273.41 306.38 3.94 o -1 5 2 58.63 65.83 1.66 o 0 5 2 33.52 37.70 0.84 o 1 5 2 223.21 222.06 2.73 o 2 5 2 8.88 8.83 0.46 o 3 5 2 35.98 37.04 1.60 o 4 5 2 35.30 42.93 1.52 o 5 5 2 475.51 494.37 9.25 o 6 5 2 131.71 142.34 4.48 o 7 5 2 3.84 6.06 1.18 o -7 6 2 8.81 9.45 1.39 o -6 6 2 6.98 10.62 1.44 o -5 6 2 36.75 31.65 1.85 o -4 6 2 11.06 10.19 1.70 o -3 6 2 3.55 5.68 0.74 o -2 6 2 999.93 1046.32 10.27 o -1 6 2 797.70 823.33 7.49 o 0 6 2 6.31 5.65 0.81 o 1 6 2 0.11 0.26 0.21 o 2 6 2 48.75 51.23 1.35 o 3 6 2 695.64 692.65 11.03 o 4 6 2 25.03 22.31 1.28 o 5 6 2 30.92 30.94 1.55 o 6 6 2 32.82 36.86 1.79 o 7 6 2 0.91 3.53 1.18 o -7 7 2 26.70 26.91 3.00 o -6 7 2 1.19 1.57 1.10 o -5 7 2 25.48 24.78 1.80 o -4 7 2 67.89 66.67 2.11 o -3 7 2 601.59 538.79 18.44 o -2 7 2 22.42 18.84 0.92 o -1 7 2 100.27 100.40 1.72 o 0 7 2 3.87 5.18 0.55 o 1 7 2 74.64 70.09 2.08 o 2 7 2 71.06 66.80 1.95 o 3 7 2 1.32 1.47 1.06 o 4 7 2 327.81 312.28 5.66 o 5 7 2 0.09 1.86 0.66 o 6 7 2 7.86 8.74 1.10 o -6 8 2 168.16 153.68 4.81 o -5 8 2 155.99 149.18 3.57 o -4 8 2 159.74 144.07 3.35 o -3 8 2 11.92 10.75 0.86 o -2 8 2 86.89 100.89 2.67 o -1 8 2 494.03 487.38 5.84 o 0 8 2 145.46 129.86 3.52 o 1 8 2 65.39 59.25 3.17 o 2 8 2 141.28 141.48 3.13 o 3 8 2 11.31 8.31 1.23 o 4 8 2 243.75 248.15 7.12 o 5 8 2 133.42 129.74 3.52 o -5 9 2 0.63 1.88 0.69 o -4 9 2 122.50 113.44 3.12 o -3 9 2 147.58 138.09 3.38 o -2 9 2 7.33 9.39 1.03 o -1 9 2 373.61 349.83 5.68 o 0 9 2 13.73 11.16 1.48 o 1 9 2 74.34 69.74 2.20 o 2 9 2 53.30 46.11 1.89 o 3 9 2 53.50 54.39 2.82 o 4 9 2 328.99 345.87 7.78 o 5 9 2 40.29 40.85 2.52 o -4 10 2 7.43 8.24 1.03 o -3 10 2 14.40 18.36 1.40 o -2 10 2 88.46 88.94 2.71 o -1 10 2 149.69 148.06 5.13 o 0 10 2 59.63 64.38 2.78 o 1 10 2 185.47 177.83 4.14 o 2 10 2 17.53 21.54 1.88 o 3 10 2 14.52 16.17 1.76 o 4 10 2 0.22 2.12 0.85 o -3 11 2 123.88 118.86 7.62 o -2 11 2 30.21 27.98 1.54 o -1 11 2 48.79 56.85 2.72 o 0 11 2 9.74 13.61 1.57 o 1 11 2 10.65 15.48 2.85 o 2 11 2 33.23 35.26 2.27 o -9 1 3 0.00 0.54 0.88 o -8 1 3 39.97 32.68 2.18 o -7 1 3 0.01 0.76 0.47 o -6 1 3 43.37 39.25 1.46 o -5 1 3 5.58 5.87 1.41 o -4 1 3 165.01 163.11 2.34 o -3 1 3 359.97 381.04 4.16 o -2 1 3 88.84 94.49 1.96 o -1 1 3 239.35 247.16 5.86 o 0 1 3 1146.78 1054.37 8.69 o 1 1 3 3.19 2.70 0.26 o 2 1 3 173.79 210.69 2.30 o 3 1 3 1292.70 1337.22 11.26 o 4 1 3 73.95 71.29 3.10 o 5 1 3 8.81 8.59 1.08 o 6 1 3 143.21 132.06 3.17 o 7 1 3 8.98 9.08 1.42 o 8 1 3 0.72 1.75 0.97 o -9 2 3 10.15 7.41 2.15 o -8 2 3 14.57 15.63 1.88 o -7 2 3 52.81 47.96 1.82 o -6 2 3 824.88 812.18 10.33 o -5 2 3 28.49 29.35 1.27 o -4 2 3 2421.50 2708.98 24.44 o -3 2 3 511.21 517.64 5.35 o -2 2 3 51.07 34.15 0.94 o -1 2 3 0.18 -0.04 0.16 o 0 2 3 1707.82 1805.06 16.13 o 1 2 3 1437.69 1473.74 12.06 o 2 2 3 268.09 227.62 2.54 o 3 2 3 12.59 11.39 0.51 o 4 2 3 285.10 274.94 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