#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:15:41 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180839 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/70/2017047.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_2017047_Fobs loop_ _publ_author_name 'Omondi, Bernard' 'Levendis, Demetrius C.' 'Layh, Marcus' 'Fernandes, Manuel A.' _publ_section_title ; N-(2,6-Dibromophenyl)formamide ; _journal_coeditor_code GD3278 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o160 _journal_page_last o162 _journal_volume 65 _journal_year 2009 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 4.2946 _cell_length_b 13.8755 _cell_length_c 14.2541 _exptl_crystal_F_000 528.00 _reflns_d_resolution_high 0.7492 _cod_data_source_file gd3278Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 5b_bo1_s in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 191.56 _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, z+1/2' 'x+1/2, -y+1/2, -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 2 0 0 5411.15 5379.60 152.62 o 4 0 0 453.49 475.94 25.04 o 1 1 0 12764.39 13059.07 299.32 o 2 1 0 1104.06 1156.20 31.65 o 3 1 0 29.80 20.05 8.27 o 4 1 0 1478.14 1506.63 30.75 o 5 1 0 2.85 0.02 22.48 o 0 2 0 107.22 140.62 13.41 o 1 2 0 5417.89 5549.94 110.50 o 2 2 0 2325.85 2310.25 43.38 o 3 2 0 0.09 8.30 6.33 o 4 2 0 362.59 337.44 16.71 o 5 2 0 527.77 607.37 30.62 o 1 3 0 18020.10 17433.39 336.76 o 2 3 0 2246.75 2270.03 38.97 o 3 3 0 306.61 333.73 13.00 o 4 3 0 56.33 78.06 11.35 o 5 3 0 217.58 242.09 19.23 o 0 4 0 36696.49 37111.36 1431.22 o 1 4 0 23.87 39.41 8.01 o 2 4 0 506.24 508.25 13.92 o 3 4 0 542.64 564.97 17.45 o 4 4 0 451.49 492.77 24.24 o 5 4 0 825.30 948.08 41.78 o 1 5 0 2037.36 2196.63 64.45 o 2 5 0 2038.93 2033.83 39.34 o 3 5 0 2340.89 2330.70 42.57 o 4 5 0 1294.17 1331.64 37.97 o 5 5 0 16.87 25.21 33.63 o 0 6 0 13592.84 14351.72 557.12 o 1 6 0 3840.16 2386.72 97.81 o 2 6 0 3056.67 2996.77 62.26 o 3 6 0 539.31 597.74 23.24 o 4 6 0 34.96 31.56 17.21 o 5 6 0 129.02 212.27 41.34 o 1 7 0 2349.99 2472.37 105.18 o 2 7 0 2253.68 2237.66 68.74 o 3 7 0 170.50 223.25 32.25 o 4 7 0 29.63 70.01 31.86 o 5 7 0 20.72 27.18 39.62 o 0 8 0 784.63 861.83 41.66 o 1 8 0 74.49 31.75 10.83 o 2 8 0 2408.90 2439.38 75.11 o 3 8 0 17.95 21.55 27.78 o 4 8 0 2352.91 2605.87 123.98 o 5 8 0 311.01 317.97 50.01 o 1 9 0 4436.81 4286.48 228.82 o 2 9 0 2389.92 2173.26 68.79 o 3 9 0 955.25 941.42 65.50 o 4 9 0 0.12 -6.95 34.37 o 0 10 0 1193.00 1144.33 45.83 o 1 10 0 928.18 910.86 65.83 o 2 10 0 6.94 34.75 17.73 o 3 10 0 640.25 598.89 55.12 o 4 10 0 67.11 110.93 37.52 o 1 11 0 138.19 124.37 32.53 o 2 11 0 4.27 25.80 27.69 o 3 11 0 2233.49 2124.58 104.24 o 4 11 0 1.33 -10.82 35.81 o 0 12 0 85.10 72.90 21.57 o 1 12 0 1129.60 1159.66 50.74 o 2 12 0 1263.30 1248.15 74.54 o 3 12 0 581.78 628.75 59.61 o 4 12 0 866.75 881.32 70.80 o 1 13 0 1.63 5.66 34.32 o 2 13 0 2253.25 2224.41 108.32 o 3 13 0 0.47 11.35 34.95 o 4 13 0 139.11 180.67 44.98 o 0 14 0 1.18 5.23 33.29 o 1 14 0 118.48 122.92 20.65 o 2 14 0 1071.38 1072.50 73.13 o 3 14 0 142.42 182.77 42.45 o 1 15 0 35.59 -24.99 24.99 o 2 15 0 114.87 104.12 41.28 o 3 15 0 612.10 552.47 54.82 o 0 16 0 823.06 767.58 72.20 o 1 16 0 840.94 900.49 63.91 o 2 16 0 7.12 48.39 38.98 o 1 17 0 570.38 539.17 54.62 o 2 17 0 319.74 345.41 36.58 o 1 18 0 9.11 68.79 43.55 o 1 0 1 4635.64 4705.37 92.82 o 2 0 1 3086.71 2953.62 70.86 o 3 0 1 46.29 65.17 8.70 o 4 0 1 44.20 46.59 9.14 o 5 0 1 837.37 845.26 28.34 o -5 1 1 33.24 30.85 18.44 o -4 1 1 1091.58 1154.62 25.70 o -3 1 1 1085.54 1133.53 28.51 o -2 1 1 6092.13 6173.20 123.56 o -1 1 1 23604.06 23366.21 449.54 o 0 1 1 1893.10 1927.75 53.84 o 1 1 1 21523.07 22399.50 396.93 o 2 1 1 6093.46 6182.61 109.39 o 3 1 1 1040.68 1082.90 23.14 o 4 1 1 1083.07 1125.16 25.65 o 5 1 1 43.88 37.30 14.73 o -5 2 1 125.92 130.87 21.86 o -4 2 1 324.18 341.92 13.50 o -3 2 1 4096.71 4199.94 86.71 o -2 2 1 187.55 208.80 17.55 o -1 2 1 7373.96 7376.81 212.75 o 0 2 1 11056.67 10598.73 240.09 o 1 2 1 7558.87 7709.41 147.74 o 2 2 1 247.18 248.61 9.54 o 3 2 1 4207.23 4209.81 70.14 o 4 2 1 247.35 258.11 13.99 o 5 2 1 91.20 109.57 30.44 o -5 3 1 113.11 96.54 23.37 o -4 3 1 332.48 345.05 29.06 o -3 3 1 2828.30 2878.67 56.58 o -2 3 1 967.31 960.45 20.40 o -1 3 1 2851.94 2854.61 65.44 o 0 3 1 1203.48 1152.33 36.09 o 1 3 1 2724.47 2718.25 65.36 o 2 3 1 874.54 855.10 30.68 o 3 3 1 2921.11 2996.88 51.08 o 4 3 1 274.71 291.22 14.66 o 5 3 1 95.60 80.65 22.35 o -5 4 1 680.41 706.68 38.86 o -4 4 1 50.39 29.30 16.61 o -3 4 1 2210.80 2218.16 49.46 o -2 4 1 2390.58 2390.81 82.00 o -1 4 1 10946.04 11141.72 206.83 o 0 4 1 9211.04 8945.99 203.33 o 1 4 1 9788.92 9984.30 241.36 o 2 4 1 2841.73 2875.29 51.29 o 3 4 1 2104.55 2160.74 39.62 o 4 4 1 69.50 67.44 11.78 o 5 4 1 673.27 682.84 44.34 o -5 5 1 87.02 93.08 22.65 o -4 5 1 1296.65 1329.27 44.76 o -3 5 1 409.07 434.12 20.64 o -2 5 1 2704.67 2653.33 65.60 o -1 5 1 8355.85 8645.37 165.55 o 0 5 1 42.23 62.14 7.58 o 1 5 1 8209.27 8253.33 193.18 o 2 5 1 2775.75 2732.08 65.64 o 3 5 1 399.57 412.24 23.20 o 4 5 1 1221.09 1343.07 78.75 o 5 5 1 100.55 114.01 38.41 o -5 6 1 110.62 161.36 24.42 o -4 6 1 1182.19 1234.46 43.31 o -3 6 1 250.46 268.39 20.21 o -2 6 1 1630.02 1517.48 35.73 o -1 6 1 2243.89 2319.58 55.91 o 0 6 1 1051.48 1041.55 33.67 o 1 6 1 2354.44 2354.36 67.04 o 2 6 1 1616.94 1577.07 41.76 o 3 6 1 295.93 300.33 16.72 o 4 6 1 972.05 996.04 48.62 o 5 6 1 97.94 127.14 38.24 o -5 7 1 101.64 105.52 41.89 o -4 7 1 292.35 287.09 22.83 o -3 7 1 2149.18 2062.61 47.23 o -2 7 1 4907.06 4684.80 94.64 o -1 7 1 2379.02 2327.85 90.36 o 0 7 1 10403.43 10892.70 248.41 o 1 7 1 2169.86 2089.99 81.50 o 2 7 1 4801.80 4676.47 136.06 o 3 7 1 1891.66 1854.44 95.19 o 4 7 1 275.97 336.76 39.22 o 5 7 1 109.98 160.54 43.53 o -5 8 1 87.51 136.20 44.42 o -4 8 1 24.69 22.04 33.38 o -3 8 1 1707.01 1667.51 48.54 o -2 8 1 367.26 408.61 25.16 o -1 8 1 4082.66 4023.96 110.87 o 0 8 1 4606.64 4535.44 107.14 o 1 8 1 4012.35 3716.92 224.51 o 2 8 1 423.19 492.46 44.45 o 3 8 1 1440.83 1480.86 83.96 o 4 8 1 43.51 30.49 32.73 o 5 8 1 81.86 67.03 41.55 o -4 9 1 185.54 185.80 40.41 o -3 9 1 1269.74 1290.23 77.31 o -2 9 1 977.53 972.31 40.20 o -1 9 1 561.03 585.43 31.32 o 0 9 1 2091.76 1969.41 52.55 o 1 9 1 460.17 447.92 36.33 o 2 9 1 979.59 971.56 60.87 o 3 9 1 1531.04 1501.77 77.37 o 4 9 1 182.24 172.01 36.94 o -4 10 1 390.24 352.14 46.02 o -3 10 1 404.16 380.21 41.77 o -2 10 1 1024.90 948.90 41.47 o -1 10 1 4089.82 4000.47 113.31 o 0 10 1 14.72 17.05 17.26 o 1 10 1 4110.94 3717.06 188.41 o 2 10 1 1027.21 1059.83 63.17 o 3 10 1 436.70 393.45 40.12 o 4 10 1 462.50 443.32 47.72 o -4 11 1 92.76 53.46 38.62 o -3 11 1 172.66 171.23 35.45 o -2 11 1 1625.15 1578.80 85.91 o -1 11 1 218.51 219.90 22.44 o 0 11 1 697.52 735.39 28.70 o 1 11 1 210.02 198.71 23.87 o 2 11 1 1796.69 1846.72 88.92 o 3 11 1 166.47 215.47 37.19 o 4 11 1 85.76 73.73 37.57 o -4 12 1 302.10 331.74 46.75 o -3 12 1 426.65 471.67 46.74 o -2 12 1 227.55 150.11 56.94 o -1 12 1 1719.46 1808.53 64.86 o 0 12 1 314.11 345.56 18.60 o 1 12 1 1797.25 1860.65 92.79 o 2 12 1 216.17 235.34 35.79 o 3 12 1 423.39 445.50 48.50 o 4 12 1 311.12 277.30 45.97 o -4 13 1 19.39 1.63 39.71 o -3 13 1 1066.62 1061.94 72.02 o -2 13 1 699.11 685.14 60.18 o -1 13 1 23.03 28.03 17.69 o 0 13 1 2739.83 2930.39 77.33 o 1 13 1 21.53 1.15 37.05 o 2 13 1 661.41 664.57 61.03 o 3 13 1 1132.75 1020.33 72.47 o 4 13 1 33.72 103.04 45.14 o -3 14 1 115.51 103.59 40.49 o -2 14 1 97.43 128.73 37.41 o -1 14 1 697.16 742.72 38.15 o 0 14 1 43.47 41.94 19.95 o 1 14 1 707.05 732.93 62.56 o 2 14 1 119.94 133.74 39.71 o 3 14 1 134.86 147.11 39.80 o -3 15 1 46.84 20.62 40.19 o -2 15 1 578.46 614.91 63.24 o -1 15 1 149.16 169.75 23.21 o 0 15 1 858.37 942.96 135.66 o 1 15 1 172.35 138.05 37.65 o 2 15 1 623.78 658.22 62.08 o 3 15 1 45.76 30.55 40.48 o -2 16 1 246.88 276.62 53.57 o -1 16 1 862.88 944.63 69.32 o 0 16 1 7.82 32.90 27.99 o 1 16 1 877.00 965.16 71.03 o 2 16 1 231.44 223.02 45.15 o -2 17 1 87.46 73.21 34.17 o -1 17 1 40.40 71.73 41.32 o 0 17 1 368.84 402.18 43.29 o 1 17 1 36.71 20.18 41.64 o 2 17 1 63.71 34.71 41.89 o -1 18 1 325.12 356.74 53.43 o 0 18 1 125.55 223.82 50.76 o 1 18 1 314.56 417.85 57.20 o 0 0 2 2205.07 2251.64 65.23 o 1 0 2 106.55 132.89 7.35 o 2 0 2 1323.12 1379.04 24.86 o 3 0 2 6375.07 6323.57 102.95 o 4 0 2 598.75 636.50 19.60 o 5 0 2 469.61 430.51 32.86 o -5 1 2 43.52 49.33 22.91 o -4 1 2 1047.59 1058.10 26.87 o -3 1 2 1382.37 1350.15 25.79 o -2 1 2 3958.18 3893.76 65.96 o -1 1 2 4204.32 4445.81 129.52 o 0 1 2 1080.02 1131.75 27.10 o 1 1 2 4625.50 4670.63 110.48 o 2 1 2 4271.60 4234.30 72.82 o 3 1 2 1260.14 1264.41 25.87 o 4 1 2 1040.10 1023.55 26.97 o 5 1 2 40.99 25.71 20.44 o -5 2 2 48.70 83.61 20.76 o -4 2 2 194.82 209.81 13.60 o -3 2 2 1003.05 1025.91 25.09 o -2 2 2 14176.91 14174.27 279.31 o -1 2 2 5722.74 5817.69 175.46 o 0 2 2 379.77 367.97 10.51 o 1 2 2 6689.43 6534.25 142.54 o 2 2 2 14264.47 14447.06 324.32 o 3 2 2 1122.64 1142.37 23.27 o 4 2 2 174.72 206.13 16.31 o 5 2 2 59.69 103.40 22.64 o -5 3 2 205.77 243.28 38.47 o -4 3 2 2770.98 2786.21 73.58 o -3 3 2 1924.32 1959.87 41.68 o -2 3 2 9095.59 9042.61 337.25 o -1 3 2 1489.72 1497.94 51.02 o 0 3 2 50.98 60.58 4.51 o 1 3 2 1850.24 1823.65 41.80 o 2 3 2 8873.41 8885.76 204.49 o 3 3 2 1730.79 1729.18 49.21 o 4 3 2 2789.71 2767.36 71.00 o 5 3 2 244.06 240.17 34.85 o -5 4 2 147.99 173.35 25.93 o -4 4 2 769.48 819.83 41.37 o -3 4 2 1649.66 1630.63 45.60 o -2 4 2 734.55 777.57 25.16 o -1 4 2 1074.76 1050.22 29.19 o 0 4 2 2723.02 2780.27 56.28 o 1 4 2 1074.13 1091.67 29.36 o 2 4 2 800.98 731.72 28.27 o 3 4 2 1682.68 1670.84 45.33 o 4 4 2 846.36 848.88 33.00 o 5 4 2 173.90 162.45 25.07 o -5 5 2 21.33 42.65 21.74 o -4 5 2 6.03 8.31 10.84 o -3 5 2 809.25 820.60 30.27 o -2 5 2 2888.97 2755.64 65.54 o -1 5 2 3946.48 3943.54 86.84 o 0 5 2 18213.07 17859.46 498.32 o 1 5 2 3372.93 3430.80 86.65 o 2 5 2 2640.98 2581.05 65.37 o 3 5 2 787.15 792.74 30.07 o 4 5 2 1.64 12.60 18.70 o 5 5 2 15.10 -20.87 22.57 o -5 6 2 168.17 154.95 25.37 o -4 6 2 356.52 404.80 24.13 o -3 6 2 3474.33 3499.81 87.89 o -2 6 2 2995.43 2907.15 68.96 o -1 6 2 4337.69 4378.88 91.55 o 0 6 2 201.10 204.49 18.33 o 1 6 2 4875.66 4867.75 107.82 o 2 6 2 2873.98 2853.94 70.37 o 3 6 2 3716.94 3651.31 87.80 o 4 6 2 283.66 332.23 45.30 o 5 6 2 141.07 186.28 36.91 o -5 7 2 322.09 361.51 28.88 o -4 7 2 921.11 943.51 40.01 o -3 7 2 1365.07 1352.71 41.98 o -2 7 2 344.72 391.72 24.73 o -1 7 2 491.47 520.61 20.61 o 0 7 2 1972.45 1905.81 49.14 o 1 7 2 592.57 579.08 54.33 o 2 7 2 360.37 361.50 20.87 o 3 7 2 1252.15 1237.85 39.86 o 4 7 2 881.14 869.93 45.04 o 5 7 2 294.07 307.94 43.98 o -5 8 2 15.28 2.56 39.94 o -4 8 2 12.03 8.61 19.23 o -3 8 2 98.99 84.16 12.00 o -2 8 2 1177.50 1140.15 31.48 o -1 8 2 7976.13 7890.76 211.19 o 0 8 2 4308.58 4262.96 101.36 o 1 8 2 7631.53 7316.95 200.99 o 2 8 2 1234.58 1193.23 45.84 o 3 8 2 84.91 80.37 28.42 o 4 8 2 9.06 12.46 29.71 o 5 8 2 12.63 21.64 39.26 o -4 9 2 156.82 269.09 41.36 o -3 9 2 126.62 128.33 13.91 o -2 9 2 2829.44 2775.74 82.11 o -1 9 2 1668.02 1615.89 52.00 o 0 9 2 4955.14 4866.77 115.71 o 1 9 2 1524.71 1396.89 91.02 o 2 9 2 2539.09 2515.95 103.82 o 3 9 2 114.57 80.31 29.30 o 4 9 2 185.13 151.05 37.34 o -4 10 2 717.71 577.25 63.83 o -3 10 2 173.76 181.52 35.77 o -2 10 2 167.00 193.23 21.59 o -1 10 2 210.27 260.81 28.66 o 0 10 2 150.67 159.32 16.68 o 1 10 2 268.16 250.68 18.82 o 2 10 2 171.57 162.46 32.08 o 3 10 2 218.86 249.62 35.98 o 4 10 2 673.83 713.03 64.73 o -4 11 2 23.74 42.45 39.21 o -3 11 2 261.33 294.59 40.91 o -2 11 2 886.72 851.22 42.95 o -1 11 2 1398.69 1349.63 54.19 o 0 11 2 9315.25 9405.77 218.29 o 1 11 2 1584.22 1478.56 46.71 o 2 11 2 969.39 923.81 61.17 o 3 11 2 246.70 301.49 41.33 o 4 11 2 20.00 105.45 39.30 o -4 12 2 75.71 110.66 41.67 o -3 12 2 213.28 183.75 38.06 o -2 12 2 376.53 364.96 39.88 o -1 12 2 2329.45 2426.28 65.83 o 0 12 2 1576.18 1590.10 42.36 o 1 12 2 2358.74 2404.01 67.17 o 2 12 2 402.21 468.38 52.05 o 3 12 2 226.97 173.38 39.51 o 4 12 2 76.81 75.91 41.48 o -4 13 2 109.58 87.80 42.46 o -3 13 2 1.42 69.28 36.91 o -2 13 2 165.96 109.05 38.18 o -1 13 2 469.39 474.31 27.98 o 0 13 2 3.68 -14.44 17.60 o 1 13 2 437.32 543.84 53.33 o 2 13 2 171.28 120.72 36.96 o 3 13 2 3.74 80.73 37.72 o 4 13 2 125.63 89.01 44.17 o -3 14 2 32.12 30.55 37.99 o -2 14 2 208.87 162.70 38.81 o -1 14 2 2391.38 2434.45 68.30 o 0 14 2 384.12 494.04 30.18 o 1 14 2 2353.85 2332.36 114.73 o 2 14 2 198.38 258.54 41.51 o 3 14 2 18.15 -8.40 38.38 o -3 15 2 39.97 52.74 41.85 o -2 15 2 375.89 436.69 34.56 o -1 15 2 316.36 364.18 27.15 o 0 15 2 3192.16 3415.87 94.96 o 1 15 2 318.85 318.49 45.84 o 2 15 2 375.98 326.30 47.12 o 3 15 2 37.36 78.14 42.35 o -2 16 2 77.14 42.73 34.88 o -1 16 2 24.93 -4.33 22.52 o 0 16 2 18.04 30.07 28.34 o 1 16 2 38.96 62.42 38.64 o 2 16 2 82.41 95.36 41.80 o -2 17 2 182.15 133.88 33.15 o -1 17 2 239.07 249.27 34.76 o 0 17 2 634.60 794.81 77.87 o 1 17 2 265.79 282.83 50.37 o 2 17 2 224.99 233.53 47.60 o -1 18 2 441.28 405.20 52.61 o 0 18 2 147.60 183.60 50.89 o 1 18 2 415.55 492.08 59.10 o 1 0 3 1882.04 1927.20 57.23 o 2 0 3 3680.82 3510.67 82.63 o 3 0 3 1729.57 1751.57 47.45 o 4 0 3 2.26 13.54 18.31 o 5 0 3 288.39 309.86 27.21 o -5 1 3 298.34 340.38 53.99 o -4 1 3 599.53 655.49 35.89 o -3 1 3 2118.02 2014.01 53.40 o -2 1 3 680.85 660.42 28.63 o -1 1 3 13746.26 13675.14 380.91 o 0 1 3 549.42 582.88 22.54 o 1 1 3 13642.57 13628.87 308.89 o 2 1 3 729.17 726.30 22.82 o 3 1 3 2211.17 2160.82 46.08 o 4 1 3 546.07 603.00 28.45 o 5 1 3 296.67 312.89 27.55 o -5 2 3 206.22 224.65 28.24 o -4 2 3 579.84 622.04 61.17 o -3 2 3 4766.54 4779.96 292.09 o -2 2 3 3460.82 3290.81 88.98 o -1 2 3 2730.97 2940.13 87.95 o 0 2 3 5630.96 5773.90 114.96 o 1 2 3 3012.44 3109.30 71.26 o 2 2 3 2780.37 2790.75 71.17 o 3 2 3 4532.29 4560.48 109.75 o 4 2 3 596.04 548.78 28.11 o 5 2 3 192.35 160.36 24.25 o -5 3 3 141.58 175.86 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