#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2212212.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_2212212_Fobs loop_ _publ_author_name 'Guo, Yun-Hang' 'Liu, Bo-Li' _publ_section_title ; [5-Fluoro-2-(4-iodo-2-nitrophenylsulfanyl)phenyl]-N,N-dimethylmethanamine ; _journal_coeditor_code HG2155 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o416 _journal_page_last o417 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.288 _cell_angle_gamma 90.000 _cell_length_a 8.7213 _cell_length_b 12.5303 _cell_length_c 15.1350 _exptl_crystal_F_000 848.00 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file hg2155Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' R61130F in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 253.75 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 44658.50 45392.71 596.93 o 4 0 0 2310.80 2441.30 52.21 o 6 0 0 4724.55 4877.92 78.09 o 8 0 0 3744.18 3879.89 94.69 o 10 0 0 367.40 363.32 45.45 o 1 1 0 2695.21 2681.29 43.06 o 3 1 0 4682.03 4698.40 57.53 o 4 1 0 4242.44 4137.85 58.44 o 5 1 0 7634.25 7951.79 85.05 o 6 1 0 4.05 8.02 8.39 o 7 1 0 72.38 70.37 12.74 o 8 1 0 1436.98 1403.10 35.45 o 9 1 0 360.03 357.25 26.88 o 10 1 0 928.65 906.74 37.33 o 0 2 0 2.27 5.72 5.03 o 1 2 0 11431.08 10876.53 153.13 o 2 2 0 10473.47 10524.91 86.52 o 3 2 0 6590.54 6505.04 117.15 o 4 2 0 1046.96 1057.00 24.24 o 5 2 0 304.80 270.15 8.95 o 6 2 0 87.39 94.57 8.45 o 7 2 0 6211.82 6136.79 94.98 o 8 2 0 130.23 112.42 24.47 o 9 2 0 1658.33 1706.05 45.59 o 10 2 0 2.49 2.92 7.05 o 1 3 0 627.58 601.19 25.36 o 2 3 0 4858.82 4979.29 81.99 o 3 3 0 8229.12 8184.60 119.51 o 4 3 0 17303.42 17342.36 159.30 o 5 3 0 7509.81 7557.23 93.38 o 6 3 0 4.23 4.53 4.01 o 7 3 0 240.56 245.39 26.37 o 8 3 0 879.62 871.68 28.84 o 9 3 0 3574.01 3773.53 88.87 o 1 4 0 1019.64 940.75 22.47 o 2 4 0 20938.19 21035.93 426.58 o 3 4 0 436.66 472.42 16.16 o 4 4 0 4929.27 5066.04 61.12 o 5 4 0 1321.64 1404.20 30.39 o 6 4 0 8037.32 8209.58 97.36 o 7 4 0 2723.29 2787.17 51.84 o 8 4 0 825.88 903.79 41.49 o 9 4 0 755.34 770.18 47.21 o 1 5 0 104.28 110.13 12.29 o 2 5 0 10159.17 9725.11 112.88 o 3 5 0 6.00 10.60 4.30 o 4 5 0 10687.33 10373.67 376.65 o 5 5 0 187.25 186.66 13.53 o 6 5 0 351.67 354.48 17.95 o 7 5 0 278.56 237.40 24.13 o 8 5 0 1513.83 1563.13 39.52 o 9 5 0 213.86 215.16 47.70 o 0 6 0 1241.63 1012.28 41.33 o 1 6 0 12002.77 11894.53 145.59 o 2 6 0 3453.23 3379.96 71.14 o 3 6 0 1239.28 1223.17 36.70 o 4 6 0 1340.06 1372.48 36.89 o 5 6 0 1469.10 1460.02 43.87 o 6 6 0 1607.87 1596.17 35.93 o 7 6 0 4882.72 4909.48 86.31 o 8 6 0 4.39 14.73 8.89 o 9 6 0 1326.53 1337.84 44.76 o 1 7 0 3398.57 3537.50 111.81 o 2 7 0 80.87 80.97 18.72 o 3 7 0 7327.74 7422.41 116.80 o 4 7 0 2.14 12.59 10.55 o 5 7 0 7169.41 7284.32 154.64 o 6 7 0 173.91 163.80 24.02 o 7 7 0 148.19 144.23 34.75 o 8 7 0 335.99 306.27 32.90 o 0 8 0 5898.82 5543.87 116.76 o 1 8 0 3007.16 2911.97 65.52 o 2 8 0 449.57 479.79 25.82 o 3 8 0 1803.93 1727.09 73.42 o 4 8 0 924.47 1039.34 38.71 o 5 8 0 4.12 19.43 11.85 o 6 8 0 2666.41 2509.88 89.27 o 7 8 0 2296.10 2413.40 58.80 o 8 8 0 89.83 77.99 25.41 o 1 9 0 27.21 25.81 16.61 o 2 9 0 8851.07 8972.98 309.71 o 3 9 0 122.84 81.11 25.86 o 4 9 0 5935.48 5624.91 110.76 o 5 9 0 198.29 212.54 17.58 o 6 9 0 80.73 98.01 26.05 o 7 9 0 0.13 21.10 10.18 o 8 9 0 444.80 400.80 29.42 o 0 10 0 13579.19 13602.24 896.50 o 1 10 0 3257.68 3157.24 102.51 o 2 10 0 2122.75 2073.36 88.99 o 3 10 0 409.85 412.40 22.59 o 4 10 0 358.24 370.05 33.94 o 5 10 0 29.94 28.96 16.79 o 6 10 0 1939.68 2023.65 83.83 o 7 10 0 234.87 223.84 41.43 o 1 11 0 49.72 33.30 13.64 o 2 11 0 989.60 932.80 33.38 o 3 11 0 2533.87 2590.21 104.53 o 4 11 0 166.19 192.32 41.79 o 5 11 0 963.36 985.62 49.31 o 6 11 0 39.09 74.16 23.80 o 0 12 0 1595.80 1662.22 119.32 o 1 12 0 1576.15 1677.06 58.38 o 2 12 0 209.68 176.70 54.40 o 3 12 0 1096.09 1109.54 37.92 o 4 12 0 221.99 225.24 23.93 o 5 12 0 672.06 601.23 42.68 o 6 12 0 23.32 5.65 18.92 o 1 13 0 37.91 38.71 17.46 o 2 13 0 4826.78 4835.14 131.48 o 3 13 0 592.80 580.56 45.47 o 4 13 0 1306.52 1328.20 49.55 o 0 14 0 4953.70 5152.50 176.44 o 1 14 0 0.41 13.97 15.68 o 2 14 0 1223.41 1311.61 81.66 o 3 14 0 16.77 20.27 16.83 o -9 0 1 2324.25 2441.76 74.90 o -7 0 1 2035.23 2030.94 84.60 o -5 0 1 6418.44 6080.51 115.57 o -3 0 1 39506.10 39376.81 533.77 o -1 0 1 1635.60 1497.00 25.93 o 1 0 1 5394.89 5272.99 50.17 o 3 0 1 11562.90 11788.50 101.59 o 5 0 1 6318.96 6212.13 99.40 o 7 0 1 837.91 896.87 29.13 o 9 0 1 503.71 449.65 34.20 o -10 1 1 104.78 68.53 17.91 o -9 1 1 52.57 44.69 13.91 o -8 1 1 112.05 112.92 21.13 o -7 1 1 2739.86 2742.81 57.84 o -6 1 1 3590.61 3732.02 38.32 o -5 1 1 14302.66 14083.01 169.29 o -4 1 1 3005.53 2890.73 32.68 o -3 1 1 7238.82 7607.69 63.87 o -2 1 1 9.64 5.47 4.03 o -1 1 1 4835.28 5079.68 119.68 o 0 1 1 4174.52 4113.73 71.96 o 1 1 1 6546.28 6156.25 117.70 o 2 1 1 19275.03 19173.68 128.04 o 3 1 1 1073.50 985.20 18.71 o 4 1 1 522.79 535.84 10.64 o 5 1 1 2850.38 3032.37 51.44 o 6 1 1 5668.13 5904.52 69.89 o 7 1 1 4017.22 4120.14 60.82 o 8 1 1 2953.78 3157.93 59.52 o 9 1 1 979.87 975.54 40.14 o 10 1 1 194.54 155.94 27.77 o -10 2 1 1351.46 1317.74 37.69 o -9 2 1 0.55 11.54 8.78 o -8 2 1 465.21 442.40 23.79 o -7 2 1 929.73 915.99 26.31 o -6 2 1 263.27 246.42 11.33 o -5 2 1 1964.20 1960.04 36.45 o -4 2 1 13504.93 13772.98 163.94 o -3 2 1 12362.69 12314.09 224.79 o -1 2 1 388.61 355.80 7.55 o 0 2 1 7928.94 8078.85 84.15 o 1 2 1 14566.51 14201.59 179.45 o 2 2 1 12928.35 12496.91 120.44 o 3 2 1 0.96 6.05 2.00 o 4 2 1 33551.74 33685.24 384.64 o 5 2 1 1466.16 1443.75 27.69 o 6 2 1 13335.82 13760.28 134.81 o 7 2 1 46.56 45.70 12.73 o 8 2 1 68.64 71.14 18.46 o 9 2 1 55.41 52.53 15.91 o -10 3 1 11.97 22.77 18.21 o -9 3 1 27.85 29.46 12.17 o -8 3 1 3146.06 3231.09 55.95 o -7 3 1 2959.65 3072.72 43.45 o -6 3 1 7850.06 7886.07 102.30 o -5 3 1 10.58 7.02 4.55 o -4 3 1 8692.14 8870.41 142.11 o -3 3 1 42.89 23.96 8.34 o -2 3 1 117.94 139.53 15.41 o -1 3 1 5942.77 6028.79 67.35 o 0 3 1 21241.28 19839.35 489.59 o 1 3 1 6077.08 5407.59 100.29 o 2 3 1 15383.35 14531.98 120.04 o 3 3 1 754.68 840.66 15.73 o 4 3 1 166.00 194.61 6.41 o 5 3 1 1632.22 1665.19 33.49 o 6 3 1 6483.02 6430.24 70.89 o 7 3 1 74.89 84.53 16.93 o 8 3 1 3838.84 3997.57 95.16 o 9 3 1 415.56 358.53 29.26 o -9 4 1 2651.60 2804.17 62.15 o -8 4 1 1302.35 1329.30 39.21 o -7 4 1 195.34 192.17 14.63 o -6 4 1 20.20 28.84 8.63 o -5 4 1 5268.66 5352.73 96.14 o -4 4 1 3.81 11.79 5.50 o -3 4 1 23139.61 23070.78 286.66 o -2 4 1 19.23 77.23 20.64 o -1 4 1 25936.43 26063.03 182.55 o 0 4 1 322.50 261.81 16.10 o 1 4 1 4416.51 4513.10 120.94 o 2 4 1 87.28 67.52 9.25 o 3 4 1 6991.14 6744.45 86.38 o 4 4 1 243.38 176.84 16.15 o 5 4 1 2578.20 2547.44 42.72 o 6 4 1 262.39 275.11 11.42 o 7 4 1 1039.31 1083.12 27.51 o 8 4 1 457.98 445.86 24.97 o 9 4 1 73.26 74.22 17.76 o -9 5 1 58.30 34.58 14.95 o -8 5 1 132.27 122.66 28.85 o -7 5 1 6515.18 6889.82 85.12 o -6 5 1 928.14 998.46 24.75 o -5 5 1 10053.35 10274.12 117.80 o -4 5 1 1239.35 1305.25 37.11 o -3 5 1 6386.63 6995.92 140.87 o -2 5 1 73.34 106.63 15.67 o -1 5 1 14000.33 14069.66 111.43 o 0 5 1 665.26 720.23 29.03 o 1 5 1 9116.50 8472.98 84.02 o 2 5 1 3955.45 4452.37 93.10 o 3 5 1 706.44 681.96 18.21 o 4 5 1 248.61 232.51 14.95 o 5 5 1 160.48 180.00 8.93 o 6 5 1 3424.48 3422.11 124.87 o 7 5 1 3235.44 3461.93 116.19 o 8 5 1 1118.18 1056.26 35.13 o 9 5 1 2530.61 2552.05 80.15 o -9 6 1 1638.72 1542.05 46.65 o -8 6 1 1117.08 1098.89 37.53 o -7 6 1 668.32 570.15 35.15 o -6 6 1 6.86 7.04 8.05 o -5 6 1 539.25 500.38 29.35 o -4 6 1 3674.10 3871.74 63.06 o -3 6 1 5953.46 5679.29 204.81 o -2 6 1 10462.61 10575.99 208.95 o -1 6 1 10322.24 10814.00 257.01 o 0 6 1 16160.59 16367.93 329.59 o 1 6 1 11.23 54.98 12.90 o 2 6 1 2093.80 2091.94 47.75 o 3 6 1 986.31 924.13 50.71 o 4 6 1 8923.59 8489.95 114.89 o 5 6 1 2147.87 2196.86 59.31 o 6 6 1 123.49 143.83 9.30 o 7 6 1 435.23 415.14 23.62 o 8 6 1 1183.77 1143.07 36.34 o 9 6 1 7.90 23.64 11.19 o -9 7 1 78.49 45.28 16.97 o -8 7 1 1047.54 1029.63 49.66 o -7 7 1 69.57 53.45 16.05 o -6 7 1 2572.52 2617.64 59.96 o -5 7 1 1009.42 1014.21 32.70 o -4 7 1 2802.75 2791.78 78.53 o -3 7 1 48.73 60.62 22.32 o -2 7 1 203.46 198.62 12.30 o -1 7 1 174.92 198.62 16.03 o 0 7 1 7603.53 7264.03 91.88 o 1 7 1 875.35 1017.20 27.22 o 2 7 1 15743.17 14858.41 216.99 o 3 7 1 50.22 53.03 14.76 o 4 7 1 49.25 48.50 15.39 o 5 7 1 133.67 113.76 23.33 o 6 7 1 4205.93 4395.16 69.95 o 7 7 1 65.41 51.74 12.76 o 8 7 1 2362.16 2460.34 70.00 o -8 8 1 145.99 135.74 33.06 o -7 8 1 1675.19 1681.30 45.89 o -6 8 1 19.21 10.04 12.94 o -5 8 1 1004.70 943.78 53.44 o -4 8 1 1033.76 1046.56 38.15 o -3 8 1 9743.10 9905.38 148.94 o -2 8 1 1902.16 1738.88 50.67 o -1 8 1 1425.50 1430.13 43.25 o 0 8 1 1990.24 1836.36 52.63 o 1 8 1 0.98 5.91 7.92 o 2 8 1 1003.50 1000.03 34.50 o 3 8 1 778.43 680.46 30.40 o 4 8 1 6173.48 6133.46 110.21 o 5 8 1 1477.47 1478.79 30.45 o 6 8 1 2171.07 2059.66 74.59 o 7 8 1 870.45 818.57 45.11 o 8 8 1 50.64 71.95 20.71 o -8 9 1 16.57 21.03 9.95 o -7 9 1 3412.44 3419.83 84.76 o -6 9 1 25.96 32.31 16.97 o -5 9 1 10552.17 10806.66 210.29 o -4 9 1 2.31 10.52 8.12 o -3 9 1 1.42 22.35 11.98 o -2 9 1 265.54 331.76 33.57 o -1 9 1 6735.50 6761.00 96.75 o 0 9 1 11.75 25.20 10.19 o 1 9 1 7453.50 7454.41 103.87 o 2 9 1 520.62 490.85 43.51 o 3 9 1 535.45 485.30 26.94 o 4 9 1 233.30 223.93 17.90 o 5 9 1 156.50 152.83 17.48 o 6 9 1 209.28 115.50 43.21 o 7 9 1 983.82 998.54 39.71 o -7 10 1 738.20 731.59 35.04 o -6 10 1 71.42 68.11 21.21 o -5 10 1 1681.60 1723.12 60.64 o -4 10 1 11.20 13.71 10.01 o -3 10 1 6658.69 6592.94 221.64 o -2 10 1 3119.25 3164.51 76.22 o -1 10 1 1893.36 1778.47 47.19 o 0 10 1 947.24 924.83 34.36 o 1 10 1 729.47 731.22 29.61 o 2 10 1 464.49 388.15 24.77 o 3 10 1 3247.89 3122.29 58.48 o 4 10 1 2602.36 2511.09 91.16 o 5 10 1 1369.43 1485.80 57.86 o 6 10 1 340.83 310.75 40.29 o 7 10 1 315.48 306.93 29.96 o -6 11 1 459.94 512.53 84.24 o -5 11 1 191.25 219.96 20.40 o -4 11 1 1300.15 1237.68 47.63 o -3 11 1 13.05 1.91 12.78 o -2 11 1 56.24 54.54 18.13 o -1 11 1 302.53 326.24 24.69 o 0 11 1 5081.88 5248.05 93.09 o 1 11 1 787.59 756.86 26.65 o 2 11 1 7076.61 7570.44 112.73 o 3 11 1 91.21 78.97 22.35 o 4 11 1 343.01 291.96 23.51 o 5 11 1 38.16 13.43 11.66 o 6 11 1 2765.76 2607.42 116.41 o -6 12 1 190.04 156.96 41.60 o -5 12 1 201.31 125.27 36.40 o -4 12 1 1168.99 1165.76 50.58 o -3 12 1 1429.43 1450.13 46.29 o -2 12 1 5003.31 5183.34 134.45 o -1 12 1 82.50 98.68 27.00 o 0 12 1 2809.19 2781.73 95.14 o 1 12 1 85.43 100.50 24.24 o 2 12 1 7.77 9.57 11.68 o 3 12 1 3.24 17.66 11.83 o 4 12 1 4846.03 4671.75 112.21 o 5 12 1 325.26 243.15 78.80 o -5 13 1 3114.85 2784.12 111.40 o -4 13 1 364.85 388.91 43.87 o -3 13 1 32.55 14.86 11.94 o -2 13 1 36.18 27.61 16.96 o -1 13 1 2146.99 2142.05 62.10 o 0 13 1 348.57 347.87 23.71 o 1 13 1 592.24 634.68 29.87 o 2 13 1 88.77 124.43 40.38 o 3 13 1 9.34 9.15 13.02 o 4 13 1 30.30 20.34 14.53 o -3 14 1 3722.49 3894.34 99.56 o -2 14 1 85.03 62.81 20.10 o -1 14 1 185.64 195.94 29.53 o 0 14 1 414.59 323.76 34.57 o 1 14 1 170.31 160.30 37.95 o 2 14 1 3.16 13.29 6.65 o 3 14 1 722.48 711.24 35.69 o -10 0 2 635.00 601.66 29.92 o -8 0 2 4631.27 4553.32 91.62 o -6 0 2 8550.83 8485.41 123.92 o -4 0 2 5448.35 5585.11 149.06 o -2 0 2 132.01 134.25 6.85 o 0 0 2 14492.41 14916.69 178.47 o 2 0 2 51417.55 50653.54 218.27 o 4 0 2 13338.39 13564.88 160.75 o 6 0 2 472.98 461.05 17.29 o 8 0 2 5903.31 6141.65 170.85 o -10 1 2 2206.52 2271.93 68.63 o -9 1 2 814.30 864.16 36.71 o -8 1 2 4128.86 4301.91 63.40 o -7 1 2 3158.87 3201.50 46.17 o -6 1 2 182.82 190.16 13.40 o -5 1 2 418.48 407.49 11.11 o -4 1 2 61.99 50.10 6.70 o -3 1 2 2845.95 2608.82 31.85 o -2 1 2 964.08 872.75 14.77 o -1 1 2 9339.97 9252.92 151.99 o 0 1 2 16552.96 15481.59 514.89 o 1 1 2 2076.00 2160.38 20.39 o 2 1 2 959.34 1031.59 20.61 o 3 1 2 14282.92 14409.95 179.78 o 4 1 2 13526.15 13994.88 116.62 o 5 1 2 3321.14 3304.48 59.85 o 6 1 2 6755.35 6710.11 71.40 o 7 1 2 306.30 308.62 26.10 o 8 1 2 504.57 527.15 34.60 o 9 1 2 108.30 82.61 23.07 o -10 2 2 441.23 445.72 36.06 o -9 2 2 349.08 360.40 26.78 o -8 2 2 518.79 487.66 21.08 o -7 2 2 281.91 268.84 12.99 o -6 2 2 39.13 45.29 8.95 o -5 2 2 15276.90 14932.72 165.98 o -4 2 2 73.19 65.04 10.33 o -3 2 2 9279.14 9058.16 72.05 o -2 2 2 12139.49 12549.12 105.71 o -1 2 2 29312.50 28160.21 483.13 o 0 2 2 1122.82 1165.36 25.76 o 1 2 2 43865.56 42961.34 573.96 o 2 2 2 1181.12 1118.66 12.60 o 3 2 2 5287.67 4877.42 50.00 o 4 2 2 126.26 164.92 9.03 o 5 2 2 220.98 277.95 11.06 o 6 2 2 44.54 35.67 9.31 o 7 2 2 2239.64 2298.53 51.29 o 8 2 2 134.52 150.65 26.55 o 9 2 2 1246.87 1222.94 38.54 o -10 3 2 201.39 194.98 57.31 o -9 3 2 1565.85 1528.93 68.32 o -8 3 2 3218.66 3180.67 63.64 o -7 3 2 6666.64 6765.21 102.44 o -6 3 2 1695.60 1762.18 44.72 o -5 3 2 450.81 462.86 18.07 o -4 3 2 1010.07 949.04 31.44 o -3 3 2 16205.72 16730.43 189.50 o -2 3 2 985.76 1071.87 32.35 o -1 3 2 20511.47 20074.49 165.02 o 0 3 2 31.88 59.61 8.14 o 1 3 2 1219.01 1138.49 50.59 o 2 3 2 349.11 320.96 11.97 o 3 3 2 7177.56 6903.54 93.82 o 4 3 2 4253.18 4460.23 71.55 o 5 3 2 4063.51 4035.47 81.09 o 6 3 2 2011.70 2084.08 57.02 o 7 3 2 76.85 91.92 17.64 o 8 3 2 7.12 15.94 9.46 o 9 3 2 6.44 9.76 6.39 o -9 4 2 159.19 141.98 36.44 o -8 4 2 158.26 165.15 18.30 o -7 4 2 1670.01 1648.99 35.62 o -6 4 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