#------------------------------------------------------------------------------ #$Date: 2016-04-02 20:33:10 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180759 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/80/2008031.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_2008031_Fobs loop_ _publ_author_name 'Ferguson, G.' 'Low, J. N.' 'Penner, G. H.' 'Wardell, J. L.' _publ_section_title ; 2,4,6-Halogeno-Aniline Derivatives ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1974 _journal_page_last 1977 _journal_volume 54 _journal_year 1998 _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 95.220 _cell_angle_gamma 90.000 _cell_length_a 16.7289 _cell_length_b 4.6993 _cell_length_c 25.9280 _exptl_crystal_F_000 1104.00 _reflns_d_resolution_high 0.7710 _cod_data_source_file sk12219780gaussup3.hkl _cod_data_source_block 9780gaus #BEGIN Tags that were not found in dictionaries: _shelx_title ' BR CL ANIL' _shelx_refln_list_code 4 _shelx_f_calc_maximum 424.36 _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 0 137.94 132.48 11.64 o 4 0 0 5548.22 5263.14 33.54 o 6 0 0 16430.63 16109.84 64.62 o 8 0 0 11033.05 11107.15 63.79 o 10 0 0 962.07 891.95 39.27 o 12 0 0 26947.95 26202.75 123.90 o 14 0 0 450.97 390.13 53.31 o 16 0 0 6531.37 6332.97 91.86 o 18 0 0 4126.57 4150.63 96.82 o 20 0 0 196.52 175.26 84.57 o 1 1 0 8532.72 7093.28 41.56 o 3 1 0 24309.05 21952.18 67.91 o 5 1 0 3575.92 3326.03 36.43 o 7 1 0 2671.34 2907.49 41.00 o 9 1 0 103.06 127.29 35.93 o 11 1 0 28.10 3.01 43.95 o 13 1 0 3.77 87.96 50.03 o 15 1 0 129.61 64.45 66.18 o 17 1 0 121.93 78.16 67.57 o 19 1 0 574.84 617.64 85.40 o 21 1 0 91.22 75.15 93.76 o 0 2 0 39456.06 57795.78 184.45 o 2 2 0 8175.39 7486.80 58.88 o 4 2 0 8085.58 7562.85 59.22 o 6 2 0 1516.38 1665.13 42.51 o 8 2 0 5469.68 4774.63 59.44 o 10 2 0 6184.03 6170.58 71.25 o 12 2 0 5377.70 5384.41 79.89 o 14 2 0 1177.94 1156.96 65.57 o 16 2 0 134.57 114.70 70.36 o 18 2 0 1194.12 1257.35 87.74 o 20 2 0 10.55 6.69 92.09 o 1 3 0 1390.75 1057.52 52.14 o 3 3 0 1735.13 1357.01 53.93 o 5 3 0 4022.16 3677.50 67.18 o 7 3 0 4925.71 4635.86 73.54 o 9 3 0 2297.96 2255.70 65.62 o 11 3 0 586.73 566.28 64.79 o 13 3 0 682.55 742.49 69.36 o 15 3 0 550.32 547.34 80.22 o 17 3 0 355.54 340.32 87.74 o 0 4 0 964.30 1315.95 121.17 o 2 4 0 481.31 288.52 62.95 o 4 4 0 148.02 65.40 62.62 o 6 4 0 1635.42 1680.62 72.42 o 8 4 0 352.26 194.31 69.36 o 10 4 0 58.46 39.05 71.14 o 12 4 0 6.13 5.52 78.94 o 14 4 0 551.74 560.54 89.52 o 16 4 0 39.02 163.90 94.31 o 1 5 0 226.56 214.14 79.66 o 3 5 0 662.15 594.91 82.84 o 5 5 0 2100.26 1797.22 93.42 o 7 5 0 826.91 695.52 89.52 o 9 5 0 127.73 240.77 88.30 o 11 5 0 255.28 170.13 96.10 o 0 6 0 109.46 27.35 186.23 o 2 6 0 67.75 46.07 102.23 o -21 1 1 85.59 281.38 93.87 o -19 1 1 1885.10 1900.39 91.64 o -17 1 1 306.03 308.07 69.13 o -15 1 1 12076.69 12233.86 107.68 o -13 1 1 84.87 34.82 50.53 o -11 1 1 6392.57 6681.03 67.80 o -9 1 1 12400.83 12234.25 75.60 o -7 1 1 6928.04 6725.77 51.31 o -5 1 1 27968.92 28526.54 80.94 o -3 1 1 16824.73 17081.90 57.55 o -1 1 1 6552.47 6013.14 37.16 o 1 1 1 5181.36 5290.77 35.32 o 3 1 1 108301.24 109790.05 566.45 o 5 1 1 12857.75 12599.75 58.10 o 7 1 1 32710.30 34159.30 103.23 o 9 1 1 218.09 247.68 35.82 o 11 1 1 6017.75 5955.09 66.96 o 13 1 1 1027.21 1027.32 56.99 o 15 1 1 4326.35 4517.20 81.11 o 17 1 1 68.64 181.78 68.86 o 19 1 1 1528.20 1740.79 89.25 o 21 1 1 523.28 582.04 96.10 o -20 2 1 5.30 6.69 91.70 o -18 2 1 128.18 287.01 80.05 o -16 2 1 78.37 5.07 72.87 o -14 2 1 159.69 94.48 60.28 o -12 2 1 6910.55 6966.93 86.46 o -10 2 1 29.11 3.23 45.74 o -8 2 1 916.53 922.31 43.34 o -6 2 1 1843.15 1835.04 43.45 o -4 2 1 23.10 2.01 31.64 o -2 2 1 125.10 91.42 29.53 o 0 2 1 15627.96 22052.57 86.29 o 2 2 1 1896.22 1744.18 37.94 o 4 2 1 2622.38 2441.82 42.67 o 6 2 1 8214.83 8059.77 65.74 o 8 2 1 243.10 211.36 40.72 o 10 2 1 1902.38 1716.39 55.99 o 12 2 1 1558.57 1655.83 63.12 o 14 2 1 4.20 86.74 59.89 o 16 2 1 565.18 577.98 72.87 o 18 2 1 331.97 359.60 86.18 o 20 2 1 273.38 255.31 94.04 o -17 3 1 78.11 76.21 85.07 o -15 3 1 690.62 602.71 78.88 o -13 3 1 9.51 4.79 66.52 o -11 3 1 1764.68 1813.65 68.91 o -9 3 1 45.57 35.65 55.54 o -7 3 1 3606.06 3438.73 69.36 o -5 3 1 7748.73 7182.25 79.94 o -3 3 1 5124.47 4439.54 68.13 o -1 3 1 7175.35 6315.03 77.16 o 1 3 1 411.89 317.43 45.96 o 3 3 1 3518.96 3080.30 61.34 o 5 3 1 363.85 218.38 49.36 o 7 3 1 1976.47 1868.19 61.95 o 9 3 1 39.92 44.46 56.10 o 11 3 1 5133.20 5019.97 84.90 o 13 3 1 114.11 45.57 67.69 o 15 3 1 1456.22 1431.32 86.18 o 17 3 1 666.10 697.19 89.08 o -16 4 1 129.84 6.74 96.88 o -14 4 1 426.56 554.58 87.63 o -12 4 1 92.81 5.52 78.83 o -10 4 1 112.27 167.35 70.81 o -8 4 1 1452.21 1479.96 75.60 o -6 4 1 450.12 374.42 66.29 o -4 4 1 2696.70 2241.72 75.43 o -2 4 1 3227.31 2731.06 78.83 o 0 4 1 1244.39 1647.81 84.06 o 2 4 1 26.99 3.90 60.44 o 4 4 1 235.87 222.17 62.28 o 6 4 1 4.30 4.29 62.78 o 8 4 1 899.08 871.90 71.20 o 10 4 1 192.72 242.17 71.14 o 12 4 1 1307.10 1237.46 86.57 o 14 4 1 747.21 701.15 90.92 o 16 4 1 6.95 30.53 95.54 o -11 5 1 139.02 57.66 95.15 o -9 5 1 242.14 186.29 89.64 o -7 5 1 300.77 236.48 87.35 o -5 5 1 62.68 7.85 80.89 o -3 5 1 51.21 210.30 78.38 o -1 5 1 7.00 5.18 82.78 o 1 5 1 499.61 436.37 81.22 o 3 5 1 231.21 246.29 81.11 o 5 5 1 307.85 5.46 84.84 o 7 5 1 174.81 103.12 86.07 o 9 5 1 719.20 751.29 92.25 o 11 5 1 63.41 59.61 94.31 o -2 6 1 11.99 6.74 103.45 o 0 6 1 142.62 29.53 129.02 o 2 6 1 7.27 61.56 101.22 o -20 0 2 788.03 805.10 86.35 o -18 0 2 211.84 196.54 73.59 o -16 0 2 1830.69 1890.36 68.97 o -14 0 2 5077.09 4997.74 74.82 o -12 0 2 51604.30 48562.12 163.90 o -10 0 2 6173.35 6112.41 60.78 o -8 0 2 13091.66 12177.81 67.24 o -6 0 2 47995.19 45341.20 104.40 o -4 0 2 36644.28 34892.32 75.60 o -2 0 2 2954.07 2991.06 20.28 o 2 0 2 683.96 701.48 15.77 o 4 0 2 24586.73 23560.38 65.29 o 6 0 2 43666.61 42997.09 104.29 o 8 0 2 33428.04 32349.38 106.79 o 10 0 2 40458.59 38995.76 132.70 o 12 0 2 658.81 721.82 46.74 o 14 0 2 514.42 597.59 54.59 o 16 0 2 861.49 915.96 66.63 o 18 0 2 4834.88 5044.37 101.39 o 20 0 2 184.22 190.86 86.85 o -21 1 2 595.33 638.37 97.21 o -19 1 2 30.84 5.79 82.17 o -17 1 2 2.12 5.01 67.80 o -15 1 2 203.00 280.27 62.51 o -13 1 2 287.03 329.63 51.70 o -11 1 2 141.87 118.44 42.45 o -9 1 2 15271.01 15157.84 86.68 o -7 1 2 116.56 123.39 29.86 o -5 1 2 2629.13 2375.81 33.20 o -3 1 2 7034.51 6297.03 40.83 o -1 1 2 6292.35 6148.24 40.83 o 1 1 2 7178.55 7183.41 42.67 o 3 1 2 172.40 166.12 22.34 o 5 1 2 8597.14 8272.02 50.47 o 7 1 2 13415.98 13319.67 70.81 o 9 1 2 1033.70 1056.74 40.44 o 11 1 2 900.53 849.84 48.08 o 13 1 2 5112.90 5063.03 77.16 o 15 1 2 471.84 404.78 63.90 o 17 1 2 434.30 469.51 72.42 o 19 1 2 120.04 144.06 82.45 o 21 1 2 58.16 6.80 95.82 o -20 2 2 220.81 185.96 92.42 o -18 2 2 170.50 105.18 81.00 o -16 2 2 3563.64 3985.29 88.24 o -14 2 2 233.67 254.03 60.50 o -12 2 2 7573.15 7657.38 86.35 o -10 2 2 115.56 76.32 45.01 o -8 2 2 1190.87 1159.80 44.29 o -6 2 2 4849.55 4966.04 55.15 o -4 2 2 21901.28 20979.90 90.69 o -2 2 2 1936.43 1883.34 38.22 o 0 2 2 22410.53 28953.10 98.21 o 2 2 2 13832.54 13658.61 72.03 o 4 2 2 966.15 951.28 36.10 o 6 2 2 36598.76 37804.59 123.12 o 8 2 2 1559.31 1489.04 47.19 o 10 2 2 2839.75 2821.20 59.05 o 12 2 2 1877.54 1892.42 64.23 o 14 2 2 2259.02 2489.06 72.48 o 16 2 2 93.61 33.37 71.03 o 18 2 2 3287.61 3362.52 101.61 o 20 2 2 65.56 59.22 92.75 o -17 3 2 404.39 588.51 85.51 o -15 3 2 10.14 135.26 75.43 o -13 3 2 315.82 415.09 68.13 o -11 3 2 1047.83 1114.62 64.23 o -9 3 2 3000.93 2941.53 71.64 o -7 3 2 3064.72 2936.29 65.29 o -5 3 2 1045.86 877.69 52.03 o -3 3 2 953.01 785.10 49.80 o -1 3 2 8526.49 10019.38 85.90 o 1 3 2 2497.57 2476.03 58.88 o 3 3 2 6811.61 6124.11 73.98 o 5 3 2 1445.38 1462.52 55.26 o 7 3 2 29.53 3.40 51.75 o 9 3 2 45.37 3.79 55.37 o 11 3 2 1579.34 1582.24 71.08 o 13 3 2 380.59 422.49 68.41 o 15 3 2 2841.22 2985.04 93.31 o 17 3 2 7.01 6.24 86.79 o -16 4 2 197.82 66.85 95.93 o -14 4 2 1.40 81.84 85.07 o -12 4 2 118.75 9.25 80.05 o -10 4 2 5.65 6.63 70.25 o -8 4 2 648.02 714.97 71.47 o -6 4 2 987.39 973.40 70.30 o -4 4 2 1760.42 1572.77 69.69 o -2 4 2 61.10 49.08 62.90 o 0 4 2 60.58 108.97 77.60 o 2 4 2 1646.73 1358.07 69.97 o 4 4 2 1265.04 1231.72 68.35 o 6 4 2 1305.48 1270.27 72.25 o 8 4 2 12.37 4.62 66.68 o 10 4 2 1083.36 1120.14 78.44 o 12 4 2 36.37 5.57 78.66 o 14 4 2 578.60 623.94 91.36 o 16 4 2 180.11 6.80 97.66 o -11 5 2 51.34 147.74 93.65 o -9 5 2 69.89 6.07 89.25 o -7 5 2 1362.07 1355.11 90.81 o -5 5 2 20.39 5.46 81.84 o -3 5 2 13.70 93.59 79.50 o -1 5 2 920.26 909.33 91.53 o 1 5 2 110.15 97.66 84.45 o 3 5 2 511.61 311.63 83.51 o 5 5 2 0.02 5.46 81.45 o 7 5 2 112.90 46.13 85.35 o 9 5 2 96.77 6.13 90.58 o 11 5 2 92.54 100.83 95.60 o -2 6 2 4.61 6.74 105.62 o 0 6 2 23.60 6.74 123.28 o 2 6 2 14.66 124.17 102.62 o -21 1 3 1183.91 1219.63 102.28 o -19 1 3 2020.87 2190.35 90.03 o -17 1 3 1764.18 1840.50 77.88 o -15 1 3 374.38 250.35 59.78 o -13 1 3 970.48 980.70 55.26 o -11 1 3 51.77 118.21 42.06 o -9 1 3 42396.81 41608.95 128.13 o -7 1 3 30062.57 31694.91 98.16 o -5 1 3 21917.78 21860.65 73.42 o -3 1 3 4097.13 4369.40 35.76 o -1 1 3 24294.44 27618.42 75.15 o 1 1 3 41137.16 41973.84 92.48 o 3 1 3 20564.02 19889.79 64.62 o 5 1 3 1773.22 1917.33 32.09 o 7 1 3 18836.47 19225.74 81.50 o 9 1 3 3753.81 3779.95 51.03 o 11 1 3 9193.05 9232.38 79.27 o 13 1 3 17395.43 17840.38 114.65 o 15 1 3 3245.75 3322.08 77.10 o 17 1 3 982.68 1076.96 76.71 o 19 1 3 27.73 53.37 80.61 o 21 1 3 969.17 979.64 99.77 o -20 2 3 97.36 104.57 92.14 o -18 2 3 827.17 718.92 86.13 o -16 2 3 433.64 539.43 74.76 o -14 2 3 332.72 354.81 60.78 o -12 2 3 961.47 976.85 61.34 o -10 2 3 940.14 951.17 50.64 o -8 2 3 174.44 201.33 41.34 o -6 2 3 9547.10 9299.01 70.42 o -4 2 3 5755.69 5375.00 54.48 o -2 2 3 7747.79 7916.65 60.28 o 0 2 3 8159.02 11155.56 67.35 o 2 2 3 321.97 335.48 33.37 o 4 2 3 129.91 122.28 32.53 o 6 2 3 1111.11 943.43 44.18 o 8 2 3 4906.63 4982.98 62.12 o 10 2 3 1581.68 1534.72 56.88 o 12 2 3 1099.54 1152.39 62.51 o 14 2 3 327.32 356.09 63.45 o 16 2 3 151.65 266.18 72.25 o 18 2 3 820.74 906.66 90.36 o 20 2 3 71.67 121.28 93.42 o -17 3 3 99.36 133.70 84.45 o -15 3 3 2087.78 2214.76 85.96 o -13 3 3 1020.29 986.60 72.76 o -11 3 3 24.46 124.56 58.77 o -9 3 3 7864.56 7580.73 88.69 o -7 3 3 724.46 619.76 54.59 o -5 3 3 454.82 423.50 49.30 o -3 3 3 76.86 94.93 45.68 o -1 3 3 5409.67 6661.03 79.50 o 1 3 3 1626.81 1946.46 59.78 o 3 3 3 8092.30 8048.85 80.83 o 5 3 3 3980.29 3874.26 65.90 o 7 3 3 6393.93 6250.07 79.66 o 9 3 3 1431.94 1462.58 64.07 o 11 3 3 80.46 13.48 60.78 o 13 3 3 657.56 663.10 70.58 o 15 3 3 538.54 465.28 81.72 o 17 3 3 192.77 182.22 87.96 o -16 4 3 472.69 443.78 97.82 o -14 4 3 413.36 525.78 87.80 o -12 4 3 2248.35 2061.28 91.20 o -10 4 3 207.00 145.01 72.20 o -8 4 3 1144.12 1140.13 74.32 o -6 4 3 3080.22 3075.01 81.33 o -4 4 3 309.66 375.98 63.23 o -2 4 3 34.64 53.42 64.07 o 0 4 3 3660.62 4523.71 90.97 o 2 4 3 1806.74 1756.11 73.54 o 4 4 3 1138.44 1123.70 69.13 o 6 4 3 3967.87 3896.77 84.57 o 8 4 3 906.84 927.94 72.53 o 10 4 3 430.42 323.22 76.15 o 12 4 3 271.63 166.29 80.94 o 14 4 3 9.32 6.18 88.97 o 16 4 3 0.49 46.13 95.09 o -11 5 3 143.91 72.09 94.70 o -9 5 3 44.28 17.66 88.52 o -7 5 3 21.58 96.99 82.78 o -5 5 3 960.34 1052.00 87.30 o -3 5 3 60.30 160.89 81.89 o -1 5 3 500.26 573.41 99.22 o 1 5 3 197.01 194.37 89.91 o 3 5 3 29.06 93.92 80.83 o 5 5 3 2.92 5.52 83.23 o 7 5 3 376.78 555.14 87.63 o 9 5 3 12.95 6.18 90.03 o 11 5 3 59.61 6.63 95.82 o -2 6 3 165.31 75.37 113.09 o 0 6 3 16.03 63.51 119.38 o 2 6 3 3.76 14.43 106.68 o -20 0 4 881.95 945.77 87.41 o -18 0 4 1055.54 1047.44 78.88 o -16 0 4 2538.62 2582.27 74.37 o -14 0 4 2979.43 3119.74 68.47 o -12 0 4 2796.16 2765.27 58.10 o -10 0 4 3264.56 3023.20 49.75 o -8 0 4 256.19 299.94 29.69 o -6 0 4 18056.38 16598.52 67.46 o -4 0 4 105366.95 100231.77 551.68 o -2 0 4 43506.58 42123.70 75.37 o 0 0 4 12868.03 15255.78 60.95 o 2 0 4 31972.52 30210.33 69.08 o 4 0 4 19214.66 18508.66 63.68 o 6 0 4 34511.68 31920.48 95.54 o 8 0 4 422.67 513.80 33.09 o 10 0 4 6179.21 5755.21 61.84 o 12 0 4 2516.71 2657.03 60.28 o 14 0 4 9720.95 9985.40 96.60 o 16 0 4 2810.11 2915.63 79.83 o 18 0 4 5651.14 5822.45 106.57 o 20 0 4 1049.98 1420.57 92.70 o -21 1 4 340.79 262.05 96.26 o -19 1 4 66.65 166.74 82.39 o -17 1 4 946.93 840.14 74.93 o -15 1 4 0.62 22.84 58.94 o -13 1 4 2323.24 2258.60 66.68 o -11 1 4 3997.82 3903.62 60.44 o -9 1 4 109.11 2.51 39.83 o -7 1 4 6581.78 6326.39 52.64 o -5 1 4 273.62 275.81 24.96 o -3 1 4 463.87 427.79 24.01 o -1 1 4 60237.85 65502.63 124.45 o 1 1 4 20555.53 20360.25 73.48 o 3 1 4 3038.89 2830.23 33.98 o 5 1 4 81.61 135.54 25.18 o 7 1 4 4.79 27.19 30.19 o 9 1 4 6.27 2.62 37.38 o 11 1 4 1902.36 1985.12 54.43 o 13 1 4 194.24 133.48 57.99 o 15 1 4 2424.45 2493.74 74.26 o 17 1 4 632.33 689.95 75.43 o 19 1 4 19.89 53.37 82.39 o -20 2 4 230.54 158.71 93.65 o -18 2 4 505.26 435.75 85.07 o -16 2 4 1649.65 1734.99 78.88 o -14 2 4 132.81 236.54 60.39 o -12 2 4 4455.63 4400.60 74.04 o -10 2 4 4218.86 4188.18 63.73 o -8 2 4 10543.34 10678.97 78.44 o -6 2 4 31679.11 31524.72 114.48 o -4 2 4 1700.31 1654.55 40.72 o -2 2 4 6256.89 6386.45 57.10 o 0 2 4 89.44 145.46 38.16 o 2 2 4 9547.21 9967.57 66.74 o 4 2 4 2099.78 2091.92 42.62 o 6 2 4 25020.43 25079.28 104.90 o 8 2 4 4.54 2.90 41.22 o 10 2 4 9831.89 9893.14 86.85 o 12 2 4 3154.40 3178.91 72.37 o 14 2 4 2404.31 2677.53 74.71 o 16 2 4 1465.13 1482.80 79.33 o 18 2 4 994.12 973.96 90.58 o 20 2 4 17.63 6.85 94.87 o -17 3 4 43.70 6.13 85.68 o -15 3 4 5.05 5.46 76.49 o -13 3 4 1965.81 2069.75 77.21 o -11 3 4 12.97 4.29 59.11 o -9 3 4 2248.52 2097.10 67.46 o -7 3 4 27.84 34.99 51.20 o -5 3 4 86.99 81.89 48.69 o -3 3 4 1822.89 1890.86 57.60 o -1 3 4 3067.70 3688.31 74.04 o 1 3 4 257.05 235.59 56.32 o 3 3 4 6330.07 6227.62 74.71 o 5 3 4 7.54 47.19 48.75 o 7 3 4 965.90 864.88 59.27 o 9 3 4 1634.01 1590.82 66.07 o 11 3 4 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