#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/32/2223225.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_2223225_Fobs loop_ _publ_author_name 'Fun, Hoong-Kun' 'Goh, Jia Hao' 'Chandrakantha, B.' 'Isloor, Arun M.' _publ_section_title ; 1-Dibromomethyl-4-methoxy-2-nitrobenzene ; _journal_coeditor_code WN2343 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2193 _journal_page_last o2194 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 106.285 _cell_angle_beta 99.691 _cell_angle_gamma 102.401 _cell_length_a 7.9591 _cell_length_b 11.1949 _cell_length_c 12.2509 _exptl_crystal_F_000 624.00 _reflns_d_resolution_high 0.6156 _[local]_cod_data_source_file wn2343Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' comp1_0m in P-1 (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 246.03 _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' 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 5172.77 5461.50 71.39 o 2 0 0 6053.88 6727.17 87.99 o 3 0 0 8063.70 8599.44 88.17 o 4 0 0 347.69 343.93 5.90 o 5 0 0 35.36 33.95 2.85 o 6 0 0 4122.86 4079.36 48.55 o 7 0 0 4232.05 4197.00 53.44 o 8 0 0 8.46 20.45 6.41 o 9 0 0 1891.67 1841.50 39.70 o 10 0 0 3388.36 3317.43 78.84 o 11 0 0 96.49 114.98 16.31 o 12 0 0 1.73 11.12 14.02 o -12 1 0 60.38 42.25 19.57 o -11 1 0 56.14 58.70 14.86 o -10 1 0 34.74 42.84 10.59 o -9 1 0 0.09 -6.66 6.66 o -8 1 0 63.87 67.29 6.88 o -7 1 0 9.39 14.62 6.42 o -6 1 0 61.22 64.92 4.28 o -5 1 0 76.22 81.03 3.02 o -4 1 0 263.07 276.72 5.47 o -3 1 0 34.77 49.51 4.15 o -2 1 0 199.28 211.70 4.20 o -1 1 0 3557.52 3915.02 57.45 o 0 1 0 318.94 346.39 8.44 o 1 1 0 14.52 1.71 4.67 o 2 1 0 6.59 6.74 1.67 o 3 1 0 2471.10 2691.70 32.96 o 4 1 0 659.91 695.91 9.10 o 5 1 0 47.77 47.40 3.06 o 6 1 0 180.92 192.85 6.36 o 7 1 0 180.94 191.88 6.62 o 8 1 0 127.87 130.77 11.67 o 9 1 0 317.21 317.55 19.55 o 10 1 0 77.71 77.16 22.83 o 11 1 0 33.86 39.41 14.55 o -12 2 0 99.52 88.35 15.31 o -11 2 0 93.65 93.33 14.96 o -10 2 0 27.09 31.26 8.97 o -9 2 0 242.18 232.88 9.97 o -8 2 0 7474.94 7269.79 96.31 o -7 2 0 1032.68 1070.70 22.75 o -6 2 0 2813.98 2842.40 37.57 o -5 2 0 17480.34 17658.72 159.63 o -4 2 0 9905.41 9930.40 108.77 o -3 2 0 365.25 446.82 8.11 o -2 2 0 5059.93 5206.85 76.01 o -1 2 0 3902.75 4165.29 61.54 o 0 2 0 2751.64 3025.09 41.87 o 1 2 0 16916.40 17349.84 388.16 o 2 2 0 22301.72 23322.80 243.06 o 3 2 0 1900.87 1726.76 18.25 o 4 2 0 3254.70 3222.70 32.68 o 5 2 0 6217.57 6172.69 62.83 o 6 2 0 755.40 725.89 12.17 o 7 2 0 3.34 4.08 4.61 o 8 2 0 60.78 50.76 10.84 o 9 2 0 465.48 468.38 23.33 o 10 2 0 165.32 139.53 16.07 o 11 2 0 289.52 301.56 23.72 o -12 3 0 94.48 77.44 14.83 o -11 3 0 89.95 76.44 11.86 o -10 3 0 192.15 218.07 10.40 o -9 3 0 51.77 59.84 7.63 o -8 3 0 1008.37 952.40 18.65 o -7 3 0 315.99 346.52 10.22 o -6 3 0 445.53 456.44 11.20 o -5 3 0 1499.46 1557.84 22.99 o -4 3 0 2936.85 3122.51 45.20 o -3 3 0 368.71 368.99 10.95 o -2 3 0 1883.33 2056.08 39.92 o -1 3 0 8212.23 8397.87 171.26 o 0 3 0 2070.95 2170.38 25.73 o 1 3 0 184.95 233.48 6.94 o 2 3 0 186.99 217.92 5.68 o 3 3 0 888.86 880.74 12.91 o 4 3 0 4593.73 4692.74 46.56 o 5 3 0 2145.20 2122.99 23.95 o 6 3 0 1896.51 1772.26 23.24 o 7 3 0 131.23 126.82 7.73 o 8 3 0 196.85 208.19 10.27 o 9 3 0 368.80 360.41 21.66 o 10 3 0 244.07 257.93 19.35 o 11 3 0 78.49 66.99 21.38 o -12 4 0 729.72 746.11 38.67 o -11 4 0 16.95 23.32 10.00 o -10 4 0 1031.49 1015.20 23.83 o -9 4 0 332.31 339.54 11.78 o -8 4 0 260.40 287.25 10.16 o -7 4 0 356.99 358.52 10.30 o -6 4 0 2583.48 2554.24 34.75 o -5 4 0 5269.50 5309.57 72.65 o -4 4 0 885.24 808.63 16.98 o -3 4 0 18035.43 17811.79 330.14 o -2 4 0 13349.01 14023.28 260.23 o -1 4 0 1559.63 1723.57 21.63 o 0 4 0 8995.86 9760.98 111.24 o 1 4 0 50.58 59.96 7.81 o 2 4 0 5034.50 5514.34 64.46 o 3 4 0 1722.93 1989.43 25.20 o 4 4 0 3969.52 3909.26 44.16 o 5 4 0 1511.43 1586.24 21.02 o 6 4 0 489.30 473.57 12.43 o 7 4 0 1709.91 1684.32 31.83 o 8 4 0 422.88 441.98 14.92 o 9 4 0 240.50 241.86 18.19 o 10 4 0 27.68 32.65 14.77 o 11 4 0 34.04 38.82 15.11 o -12 5 0 6.34 5.76 17.97 o -11 5 0 82.00 75.82 11.23 o -10 5 0 643.00 624.67 20.14 o -9 5 0 1129.76 1109.86 27.37 o -8 5 0 144.57 155.09 10.15 o -7 5 0 3.81 12.52 5.33 o -6 5 0 933.03 963.22 23.18 o -5 5 0 1070.77 1030.95 22.97 o -4 5 0 4488.06 4574.97 71.77 o -3 5 0 4278.68 4534.52 70.90 o -2 5 0 15.13 22.80 6.50 o -1 5 0 4530.21 4804.93 61.28 o 0 5 0 10066.97 10491.70 120.62 o 1 5 0 3048.23 3053.17 34.23 o 2 5 0 1935.32 2054.03 24.00 o 3 5 0 531.14 557.85 9.55 o 4 5 0 527.82 501.46 9.44 o 5 5 0 2068.03 2002.69 31.25 o 6 5 0 1593.06 1672.89 34.29 o 7 5 0 901.75 929.04 28.32 o 8 5 0 2.33 -7.18 7.99 o 9 5 0 146.66 146.77 16.95 o 10 5 0 237.55 237.75 19.40 o -12 6 0 0.07 1.85 12.26 o -11 6 0 730.45 776.08 23.23 o -10 6 0 870.54 862.49 23.83 o -9 6 0 41.15 58.75 9.82 o -8 6 0 2246.30 2174.60 42.80 o -7 6 0 853.72 908.84 27.01 o -6 6 0 1076.29 1089.46 22.30 o -5 6 0 438.17 462.50 14.85 o -4 6 0 84.40 90.57 4.88 o -3 6 0 4601.21 4733.97 66.12 o -2 6 0 2342.81 2678.60 38.94 o -1 6 0 5721.44 5817.97 63.49 o 0 6 0 6691.24 6957.46 74.32 o 1 6 0 2325.46 2400.91 25.68 o 2 6 0 5205.26 5459.58 59.33 o 3 6 0 18.02 19.69 3.23 o 4 6 0 4208.28 3946.64 56.15 o 5 6 0 264.31 265.30 9.93 o 6 6 0 890.30 811.83 19.97 o 7 6 0 1140.14 1143.58 25.20 o 8 6 0 137.17 158.95 10.83 o 9 6 0 355.05 391.97 23.70 o 10 6 0 21.07 14.14 15.27 o -12 7 0 182.62 192.24 13.55 o -11 7 0 1.73 -5.82 9.47 o -10 7 0 188.55 207.62 15.91 o -9 7 0 705.05 672.14 25.23 o -8 7 0 2004.18 1946.91 48.41 o -7 7 0 659.25 699.94 25.07 o -6 7 0 416.84 448.63 20.31 o -5 7 0 1937.42 1895.84 37.87 o -4 7 0 2557.59 2573.09 48.14 o -3 7 0 6520.99 6502.33 98.27 o -2 7 0 3189.72 3313.10 47.79 o -1 7 0 1117.64 1141.92 13.18 o 0 7 0 1744.43 1819.46 23.49 o 1 7 0 3004.69 3110.11 33.13 o 2 7 0 3329.44 3330.33 48.94 o 3 7 0 1117.66 1114.77 17.84 o 4 7 0 891.18 838.16 17.07 o 5 7 0 323.07 331.58 13.36 o 6 7 0 526.80 523.19 18.06 o 7 7 0 471.74 498.06 18.00 o 8 7 0 118.99 131.06 10.87 o 9 7 0 320.67 379.13 35.66 o -12 8 0 12.91 20.03 12.76 o -11 8 0 121.21 130.06 14.76 o -10 8 0 543.82 544.24 23.91 o -9 8 0 502.91 482.32 21.18 o -8 8 0 2105.03 2076.00 50.98 o -7 8 0 8.40 0.99 10.42 o -6 8 0 556.27 544.04 28.94 o -5 8 0 1258.03 1232.24 27.27 o -4 8 0 2072.53 2086.41 40.61 o -3 8 0 3545.24 3543.63 55.87 o -2 8 0 78.60 83.38 6.00 o -1 8 0 5564.66 5593.81 74.52 o 0 8 0 3627.18 3593.54 46.64 o 1 8 0 4008.15 4031.70 48.60 o 2 8 0 1459.56 1442.60 23.54 o 3 8 0 422.85 402.74 13.91 o 4 8 0 231.38 227.07 9.04 o 5 8 0 32.53 38.87 8.62 o 6 8 0 857.57 823.52 20.99 o 7 8 0 250.29 259.61 12.91 o 8 8 0 4.10 -5.05 10.84 o 9 8 0 360.52 426.74 24.59 o -12 9 0 269.43 279.20 18.05 o -11 9 0 77.27 81.12 16.18 o -10 9 0 6.34 18.32 13.62 o -9 9 0 60.11 89.95 15.38 o -8 9 0 983.65 938.98 30.08 o -7 9 0 1144.06 1076.49 43.34 o -6 9 0 1048.60 1081.02 42.45 o -5 9 0 31.68 39.99 11.69 o -4 9 0 21.01 12.35 6.82 o -3 9 0 1916.21 1936.99 33.22 o -2 9 0 2961.05 3065.40 49.30 o -1 9 0 1640.67 1659.52 25.84 o 0 9 0 163.59 180.23 7.09 o 1 9 0 28.47 26.34 5.05 o 2 9 0 771.59 773.26 15.72 o 3 9 0 513.90 483.27 18.18 o 4 9 0 913.02 895.68 21.25 o 5 9 0 200.39 196.20 15.10 o 6 9 0 141.14 164.48 12.81 o 7 9 0 305.02 352.77 15.17 o 8 9 0 40.32 59.84 11.14 o -12 10 0 2.12 41.03 17.11 o -11 10 0 139.10 158.83 22.19 o -10 10 0 92.06 99.16 14.00 o -9 10 0 1245.29 1249.08 72.29 o -8 10 0 1922.41 1936.41 48.52 o -7 10 0 25.70 23.38 15.32 o -6 10 0 789.62 797.41 35.92 o -5 10 0 1202.25 1206.74 44.59 o -4 10 0 1.89 0.88 7.78 o -3 10 0 20.16 19.03 5.79 o -2 10 0 467.45 474.90 13.16 o -1 10 0 2860.13 2929.37 41.89 o 0 10 0 154.37 145.34 7.88 o 1 10 0 9541.82 9163.68 136.93 o 2 10 0 3018.47 2929.05 55.96 o 3 10 0 60.77 68.17 7.84 o 4 10 0 747.88 782.17 20.20 o 5 10 0 414.81 467.96 16.58 o 6 10 0 48.69 50.84 10.07 o 7 10 0 109.48 111.88 12.18 o -11 11 0 218.55 237.23 20.88 o -10 11 0 184.33 212.13 28.41 o -9 11 0 69.52 69.80 13.31 o -8 11 0 5.48 19.51 15.64 o -7 11 0 917.23 985.76 42.04 o -6 11 0 316.77 306.71 22.70 o -5 11 0 162.53 129.48 16.43 o -4 11 0 141.78 167.00 15.67 o -3 11 0 204.65 191.18 33.75 o -2 11 0 410.71 386.97 16.86 o -1 11 0 927.25 911.24 18.83 o 0 11 0 77.06 87.25 7.51 o 1 11 0 58.40 54.77 11.60 o 2 11 0 20.33 27.21 10.91 o 3 11 0 0.01 -3.29 10.91 o 4 11 0 14.21 23.33 11.77 o 5 11 0 218.74 237.75 17.69 o 6 11 0 39.56 56.60 14.76 o 7 11 0 33.18 48.15 14.40 o -11 12 0 68.35 91.03 20.62 o -10 12 0 138.32 150.83 15.20 o -9 12 0 18.85 15.42 11.56 o -8 12 0 2.14 22.69 16.72 o -7 12 0 2418.77 2474.20 80.14 o -6 12 0 1508.47 1433.03 52.96 o -5 12 0 26.34 38.13 14.48 o -4 12 0 3362.14 3322.89 98.39 o -3 12 0 5272.10 5198.05 108.35 o -2 12 0 69.07 53.50 8.66 o -1 12 0 475.63 454.33 16.57 o 0 12 0 0.66 -2.67 6.62 o 1 12 0 208.96 241.86 16.16 o 2 12 0 256.75 260.21 17.26 o 3 12 0 2319.42 2249.73 77.38 o 4 12 0 838.87 820.22 30.98 o 5 12 0 49.26 48.26 16.75 o 6 12 0 321.56 332.42 25.43 o -10 13 0 38.65 51.35 13.06 o -9 13 0 13.12 -1.18 15.09 o -8 13 0 12.44 3.56 16.50 o -7 13 0 0.58 -10.56 15.57 o -6 13 0 1.69 16.05 15.29 o -5 13 0 7.57 11.55 14.48 o -4 13 0 94.28 78.43 15.52 o -3 13 0 6.40 17.10 10.83 o -2 13 0 19.02 33.34 8.58 o -1 13 0 1.16 1.71 8.43 o 0 13 0 28.98 30.68 8.51 o 1 13 0 13.78 24.89 11.78 o 2 13 0 1.63 8.92 12.44 o 3 13 0 74.32 97.57 24.76 o 4 13 0 55.11 63.29 16.57 o 5 13 0 13.78 17.73 15.33 o -10 14 0 15.30 7.95 18.30 o -9 14 0 293.38 302.75 18.53 o -8 14 0 386.85 373.06 28.29 o -7 14 0 7.10 15.02 16.27 o -6 14 0 0.93 12.19 16.11 o -5 14 0 283.03 296.73 22.82 o -4 14 0 865.74 925.05 29.78 o -3 14 0 28.06 38.51 11.71 o -2 14 0 1565.02 1636.69 41.57 o -1 14 0 2740.62 2797.57 100.67 o 0 14 0 68.09 93.49 13.94 o 1 14 0 478.78 505.28 53.96 o 2 14 0 106.69 142.00 15.59 o 3 14 0 57.01 69.38 17.10 o 4 14 0 46.57 61.71 16.98 o -9 15 0 45.76 75.63 19.50 o -8 15 0 89.61 106.66 20.53 o -7 15 0 7.32 2.10 16.92 o -6 15 0 0.08 3.93 16.54 o -5 15 0 12.47 16.30 15.59 o -4 15 0 0.23 8.34 11.78 o -3 15 0 78.47 93.06 13.57 o -2 15 0 179.31 164.17 14.71 o -1 15 0 10.93 5.54 16.64 o 0 15 0 76.53 62.95 14.12 o 1 15 0 168.76 167.93 16.18 o 2 15 0 11.80 29.87 17.02 o 3 15 0 18.37 18.50 16.31 o -8 16 0 17.35 -7.61 18.26 o -7 16 0 556.00 496.93 32.19 o -6 16 0 559.26 593.06 34.29 o -5 16 0 28.59 30.65 16.42 o -4 16 0 3.97 0.14 12.35 o -3 16 0 8.34 9.08 19.55 o -2 16 0 53.14 59.63 20.28 o -1 16 0 11.66 -3.42 17.34 o 0 16 0 167.63 173.02 22.35 o 1 16 0 466.70 484.37 31.93 o -6 17 0 27.11 -1.10 16.48 o -4 17 0 10.02 15.17 19.91 o -3 17 0 76.22 83.19 23.39 o -2 17 0 27.65 30.68 20.40 o -1 17 0 57.15 62.45 20.82 o 1 -17 1 141.07 133.35 22.59 o 2 -17 1 0.05 5.83 19.96 o 3 -17 1 46.06 51.51 22.15 o 4 -17 1 28.99 35.69 22.16 o 5 -17 1 2.29 -13.86 20.54 o 6 -17 1 56.10 17.59 20.51 o -2 -16 1 366.06 372.00 27.43 o -1 -16 1 240.37 252.65 24.14 o 0 -16 1 203.02 198.67 16.86 o 1 -16 1 509.83 501.43 33.91 o 2 -16 1 192.69 192.37 23.99 o 3 -16 1 13.29 4.37 20.16 o 4 -16 1 115.94 109.18 23.95 o 5 -16 1 391.55 487.66 35.39 o 6 -16 1 9.48 23.20 13.74 o 7 -16 1 629.53 676.29 37.13 o -3 -15 1 0.12 -10.40 15.75 o -2 -15 1 130.77 142.21 20.15 o -1 -15 1 90.42 103.72 21.81 o 0 -15 1 14.70 16.06 13.02 o 1 -15 1 74.99 78.77 14.18 o 2 -15 1 81.32 99.17 21.67 o 3 -15 1 396.04 382.27 20.27 o 4 -15 1 4.62 -11.66 11.66 o 5 -15 1 384.00 410.14 20.52 o 6 -15 1 414.51 434.74 53.61 o 7 -15 1 26.06 33.92 18.19 o 8 -15 1 86.00 77.34 19.81 o 9 -15 1 0.06 -3.89 16.77 o -4 -14 1 35.36 29.49 15.95 o -3 -14 1 10.20 4.73 12.26 o -2 -14 1 3.30 2.20 12.35 o -1 -14 1 393.77 420.24 21.77 o 0 -14 1 1094.86 1114.76 34.99 o 1 -14 1 349.42 329.30 18.93 o 2 -14 1 668.05 667.82 64.76 o 3 -14 1 1914.28 1897.31 46.91 o 4 -14 1 275.23 269.03 29.98 o 5 -14 1 37.32 41.81 12.69 o 6 -14 1 3.64 -2.72 11.47 o 7 -14 1 37.12 57.22 18.15 o 8 -14 1 46.61 54.25 19.07 o 9 -14 1 275.92 308.67 27.42 o 10 -14 1 334.34 347.26 27.46 o -5 -13 1 41.43 42.28 16.69 o -4 -13 1 56.78 63.03 13.48 o -3 -13 1 575.86 563.52 24.21 o -2 -13 1 495.62 477.74 22.78 o -1 -13 1 42.68 29.54 12.44 o 0 -13 1 512.63 482.28 33.72 o 1 -13 1 781.86 766.44 21.32 o 2 -13 1 89.31 89.25 9.75 o 3 -13 1 241.42 248.28 25.92 o 4 -13 1 3.92 -0.97 10.80 o 5 -13 1 70.76 79.37 12.86 o 6 -13 1 327.09 347.75 18.40 o 7 -13 1 1115.80 1136.72 47.22 o 8 -13 1 679.27 761.76 38.30 o 9 -13 1 0.93 9.98 11.80 o 10 -13 1 268.38 266.13 17.78 o -6 -12 1 82.91 111.63 17.88 o -5 -12 1 1008.13 1060.35 34.23 o -4 -12 1 253.55 273.21 24.86 o -3 -12 1 181.18 152.25 14.74 o -2 -12 1 1011.36 1004.57 32.24 o -1 -12 1 32.74 27.98 11.41 o 0 -12 1 71.74 74.74 9.28 o 1 -12 1 88.63 92.09 9.78 o 2 -12 1 996.20 983.40 24.43 o 3 -12 1 290.42 313.25 21.37 o 4 -12 1 229.62 247.40 14.95 o 5 -12 1 2092.47 2218.51 52.86 o 6 -12 1 27.97 29.77 10.96 o 7 -12 1 191.22 181.92 21.37 o 8 -12 1 211.70 233.95 23.28 o 9 -12 1 5.76 6.56 11.66 o 10 -12 1 73.86 92.94 16.71 o 11 -12 1 31.53 27.67 17.20 o -7 -11 1 300.54 343.77 21.13 o -6 -11 1 120.61 139.52 11.54 o -5 -11 1 5.73 3.47 9.15 o -4 -11 1 328.92 329.99 15.51 o -3 -11 1 127.24 109.29 8.96 o -2 -11 1 158.09 154.24 10.75 o -1 -11 1 397.55 395.11 15.72 o 0 -11 1 1418.21 1416.40 30.50 o 1 -11 1 0.30 -5.28 6.93 o 2 -11 1 2048.32 1985.13 39.37 o 3 -11 1 1950.10 1955.65 46.39 o 4 -11 1 1486.60 1469.64 37.48 o 5 -11 1 148.35 150.87 13.11 o 6 -11 1 78.66 83.18 18.15 o 7 -11 1 23.23 35.83 13.10 o 8 -11 1 335.47 333.31 25.43 o 9 -11 1 749.08 750.80 27.49 o 10 -11 1 487.36 502.00 23.35 o 11 -11 1 4.36 1.42 10.98 o -8 -10 1 24.51 32.91 15.98 o -7 -10 1 414.40 450.65 16.68 o -6 -10 1 115.60 113.51 10.85 o -5 -10 1 491.65 522.42 17.23 o -4 -10 1 10.03 9.45 11.42 o -3 -10 1 1777.05 1728.98 36.81 o -2 -10 1 594.96 597.98 18.46 o -1 -10 1 565.48 567.41 12.66 o 0 -10 1 512.38 506.76 10.63 o 1 -10 1 41.53 40.99 4.57 o 2 -10 1 1237.74 1262.55 24.48 o 3 -10 1 2216.89 2183.61 37.59 o 4 -10 1 1123.26 1154.34 26.73 o 5 -10 1 1648.52 1664.89 41.54 o 6 -10 1 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