#------------------------------------------------------------------------------ #$Date: 2011-10-07 16:37:56 +0300 (Fri, 07 Oct 2011) $ #$Revision: 27934 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/14/2231462.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_2231462_Fobs loop_ _publ_author_name 'Jasinski, Jerry P.' 'Golen, James A.' 'Praveen, A. S.' 'Yathirajan, H. S.' 'Narayana, B.' _publ_section_title ; Methyl 3,5-dibromo-2-diacetylaminobenzoate ; _journal_coeditor_code DN2715 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2503 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 78.186 _cell_angle_beta 76.155 _cell_angle_gamma 82.750 _cell_length_a 7.6386 _cell_length_b 8.8870 _cell_length_c 10.8691 _exptl_crystal_F_000 384.00 _reflns_d_resolution_high 0.8001 _[local]_cod_data_source_file dn2715Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' HSY1002a in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 137.76 _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 2 0 0 18457.82 17753.82 85.39 o 3 0 0 0.75 0.62 3.38 o 4 0 0 186.91 201.15 15.37 o 5 0 0 273.23 285.98 17.74 o 6 0 0 49.76 38.48 16.56 o 7 0 0 161.01 153.49 16.89 o 8 0 0 4.86 -4.51 11.40 o 9 0 0 0.01 -7.09 12.11 o -9 1 0 6.05 -2.29 12.46 o -8 1 0 4.08 -10.03 10.03 o -7 1 0 174.69 208.12 19.25 o -6 1 0 0.59 -5.34 7.89 o -5 1 0 261.85 222.71 16.04 o -4 1 0 181.30 187.12 12.90 o -3 1 0 8006.44 8119.60 68.77 o -2 1 0 310.07 324.07 11.05 o -1 1 0 4742.01 4641.66 28.15 o 1 1 0 449.89 449.59 12.15 o 2 1 0 18977.99 18228.42 170.78 o 3 1 0 718.68 779.90 18.04 o 4 1 0 7858.60 7758.60 79.72 o 5 1 0 135.46 121.59 12.97 o 6 1 0 629.75 522.37 26.95 o 7 1 0 16.01 24.94 12.51 o 8 1 0 0.29 -16.47 16.47 o 9 1 0 23.85 24.29 12.49 o -8 2 0 2.09 8.28 16.93 o -7 2 0 22.79 17.51 25.12 o -6 2 0 68.23 69.37 11.41 o -5 2 0 654.74 627.54 38.09 o -4 2 0 6.97 6.59 5.15 o -3 2 0 1720.49 1769.72 31.74 o -2 2 0 593.96 612.34 14.47 o -1 2 0 2153.20 2246.94 16.79 o 0 2 0 1232.00 1276.75 9.82 o 1 2 0 7111.48 7097.82 33.46 o 2 2 0 1246.84 1221.38 15.34 o 3 2 0 1433.68 1512.30 24.99 o 4 2 0 649.57 706.06 24.65 o 5 2 0 212.54 179.87 14.83 o 6 2 0 1608.42 1688.95 48.40 o 7 2 0 194.52 160.27 18.34 o 8 2 0 149.71 105.45 16.45 o 9 2 0 80.28 56.73 15.41 o -8 3 0 34.95 31.84 23.19 o -7 3 0 199.74 206.85 31.65 o -6 3 0 52.67 68.73 20.24 o -5 3 0 726.03 808.62 28.34 o -4 3 0 1.23 3.29 4.60 o -3 3 0 951.62 929.43 24.57 o -2 3 0 1609.02 1643.96 19.69 o -1 3 0 8959.54 9000.42 37.77 o 0 3 0 380.30 386.46 6.87 o 1 3 0 1209.04 1228.84 12.49 o 2 3 0 5.48 11.06 2.01 o 3 3 0 40.33 46.42 4.33 o 4 3 0 915.62 905.00 28.15 o 5 3 0 91.73 103.49 11.65 o 6 3 0 550.82 493.42 26.29 o 7 3 0 63.21 55.52 12.31 o 8 3 0 84.83 82.11 16.00 o 9 3 0 35.94 38.55 14.68 o -8 4 0 40.11 48.58 18.04 o -7 4 0 4.18 -19.14 19.69 o -6 4 0 150.62 88.34 20.80 o -5 4 0 72.10 57.16 8.00 o -4 4 0 585.27 537.35 29.81 o -3 4 0 3746.51 3639.80 48.86 o -2 4 0 663.77 647.71 12.70 o -1 4 0 1984.63 2092.50 21.27 o 0 4 0 39.94 47.39 3.00 o 1 4 0 4296.57 4293.31 35.30 o 2 4 0 269.12 287.43 9.35 o 3 4 0 3454.89 3381.54 70.85 o 4 4 0 72.21 68.47 6.85 o 5 4 0 20.47 1.54 6.51 o 6 4 0 1.07 2.67 9.33 o 7 4 0 41.49 51.90 36.99 o 8 4 0 69.84 117.90 17.90 o -7 5 0 8.43 -0.37 16.38 o -6 5 0 595.10 605.65 49.14 o -5 5 0 1.18 -8.28 14.54 o -4 5 0 318.17 294.07 15.85 o -3 5 0 29.30 39.03 11.04 o -2 5 0 1423.66 1398.38 24.55 o -1 5 0 1175.14 1161.42 17.91 o 0 5 0 2023.35 1966.04 19.31 o 1 5 0 3529.32 3572.95 42.09 o 2 5 0 2.29 11.35 5.42 o 3 5 0 15.32 20.02 6.43 o 4 5 0 24.64 28.35 5.60 o 5 5 0 692.79 684.49 26.38 o 6 5 0 28.89 -9.02 17.67 o 7 5 0 235.95 267.40 36.07 o 8 5 0 0.51 40.30 23.56 o -7 6 0 12.44 10.86 16.56 o -6 6 0 29.97 45.46 19.32 o -5 6 0 175.83 169.31 25.76 o -4 6 0 348.13 354.94 18.96 o -3 6 0 359.69 354.44 14.73 o -2 6 0 3272.46 3199.79 40.33 o -1 6 0 40.21 44.30 4.78 o 0 6 0 365.97 355.88 9.10 o 1 6 0 51.27 56.33 5.36 o 2 6 0 136.60 135.43 13.43 o 3 6 0 1299.35 1304.05 45.09 o 4 6 0 174.39 166.25 14.96 o 5 6 0 121.12 111.34 21.90 o 6 6 0 42.72 3.13 16.93 o 7 6 0 47.94 92.38 26.87 o 8 6 0 0.67 18.22 21.90 o -6 7 0 4.50 -6.44 18.77 o -5 7 0 469.08 454.17 29.91 o -4 7 0 327.66 318.65 22.03 o -3 7 0 251.86 245.79 13.33 o -2 7 0 37.88 33.29 8.58 o -1 7 0 40.69 35.18 4.83 o 0 7 0 2206.49 2255.00 35.47 o 1 7 0 28.30 22.12 6.75 o 2 7 0 536.29 536.41 20.70 o 3 7 0 320.84 317.41 20.20 o 4 7 0 0.12 -10.69 10.69 o 5 7 0 3.20 -20.06 20.06 o 6 7 0 38.10 23.00 20.24 o 7 7 0 63.69 52.63 22.82 o -5 8 0 39.99 27.08 10.52 o -4 8 0 32.84 23.38 21.07 o -3 8 0 362.18 348.59 20.02 o -2 8 0 308.57 358.72 19.58 o -1 8 0 632.60 617.99 28.28 o 0 8 0 1180.78 1223.75 48.78 o 1 8 0 16.59 18.78 6.35 o 2 8 0 94.23 84.49 10.03 o 3 8 0 0.04 -8.55 8.55 o 4 8 0 615.26 581.73 26.41 o 5 8 0 13.28 18.45 10.26 o 6 8 0 57.28 51.16 24.29 o -4 9 0 50.75 60.55 18.59 o -3 9 0 770.35 746.44 44.72 o -2 9 0 42.50 54.25 16.01 o -1 9 0 1.48 -2.38 8.37 o 0 9 0 68.58 76.85 10.47 o 1 9 0 699.00 682.74 24.09 o 2 9 0 643.77 682.81 46.47 o 3 9 0 129.50 122.92 14.58 o 4 9 0 238.92 261.81 23.67 o 5 9 0 0.08 -7.96 9.74 o -2 10 0 127.39 127.31 19.69 o -1 10 0 889.07 881.02 34.00 o 0 10 0 48.79 63.54 12.08 o 1 10 0 731.79 724.82 26.58 o 2 10 0 57.97 60.95 20.43 o 3 10 0 0.33 -9.27 13.34 o 4 10 0 8.89 -3.84 12.89 o -3 -10 1 101.39 80.96 17.40 o -2 -10 1 12.58 18.91 11.63 o -1 -10 1 167.40 180.17 14.42 o 0 -10 1 252.39 253.37 19.35 o 1 -10 1 608.54 609.87 28.56 o 2 -10 1 0.47 12.07 10.33 o -5 -9 1 29.19 12.82 13.89 o -4 -9 1 2.15 -12.21 12.21 o -3 -9 1 31.62 8.66 9.63 o -2 -9 1 666.69 702.80 34.73 o -1 -9 1 362.24 356.97 18.35 o 0 -9 1 61.61 74.14 10.07 o 1 -9 1 57.74 65.31 15.37 o 2 -9 1 181.06 170.61 15.62 o 3 -9 1 484.94 419.72 23.87 o 4 -9 1 72.13 79.50 21.16 o -6 -8 1 36.05 -22.82 24.48 o -5 -8 1 90.03 92.59 15.25 o -4 -8 1 504.78 511.09 28.57 o -3 -8 1 87.31 89.83 13.63 o -2 -8 1 912.72 892.38 33.05 o -1 -8 1 79.39 83.49 9.39 o 0 -8 1 346.49 355.37 16.25 o 1 -8 1 524.71 503.68 27.33 o 2 -8 1 711.48 745.42 34.32 o 3 -8 1 577.60 584.11 25.90 o 4 -8 1 7.47 1.66 13.25 o 5 -8 1 4.73 -2.21 10.80 o -7 -7 1 35.58 6.63 17.12 o -6 -7 1 16.11 -1.29 18.22 o -5 -7 1 382.34 344.53 45.55 o -4 -7 1 12.85 10.04 8.53 o -3 -7 1 2.94 16.71 8.17 o -2 -7 1 924.44 981.47 31.97 o -1 -7 1 46.66 46.41 6.31 o 0 -7 1 2775.03 2609.31 32.36 o 1 -7 1 219.04 220.71 11.50 o 2 -7 1 287.75 283.38 13.46 o 3 -7 1 3.35 7.06 5.62 o 4 -7 1 488.03 499.18 25.79 o 5 -7 1 361.89 342.62 38.92 o 6 -7 1 124.09 141.52 28.53 o -7 -6 1 38.75 -4.23 19.14 o -6 -6 1 7.08 -19.51 19.51 o -5 -6 1 2.97 -3.93 8.91 o -4 -6 1 101.23 88.66 11.94 o -3 -6 1 950.73 989.55 31.67 o -2 -6 1 1482.68 1485.27 39.02 o -1 -6 1 298.00 246.71 11.15 o 0 -6 1 3.15 5.86 3.67 o 1 -6 1 693.48 700.04 14.71 o 2 -6 1 2419.94 2365.73 28.02 o 3 -6 1 111.85 112.16 9.13 o 4 -6 1 1962.84 1978.53 123.85 o 5 -6 1 31.01 35.89 16.01 o 6 -6 1 5.68 -17.48 17.48 o 7 -6 1 5.63 -24.66 24.66 o -8 -5 1 5.70 -1.84 17.12 o -7 -5 1 80.24 54.66 19.32 o -6 -5 1 36.14 39.75 15.64 o -5 -5 1 1071.46 1064.87 37.27 o -4 -5 1 117.31 131.27 27.33 o -3 -5 1 941.68 966.39 29.12 o -2 -5 1 158.31 197.64 12.88 o -1 -5 1 842.05 794.92 17.02 o 0 -5 1 880.34 870.94 12.76 o 1 -5 1 2316.42 2244.21 20.29 o 2 -5 1 1190.41 1202.95 18.01 o 3 -5 1 0.80 3.63 5.66 o 4 -5 1 17.86 17.17 12.05 o 5 -5 1 7.70 12.70 12.97 o 6 -5 1 599.30 654.61 50.61 o 7 -5 1 14.75 14.17 18.40 o -8 -4 1 97.75 76.93 19.88 o -7 -4 1 1.46 -9.22 10.43 o -6 -4 1 103.64 112.38 20.98 o -5 -4 1 0.14 -7.14 7.65 o -4 -4 1 0.78 5.72 8.19 o -3 -4 1 2070.87 2059.32 28.49 o -2 -4 1 6.93 13.80 4.68 o -1 -4 1 10381.13 10280.14 54.11 o 0 -4 1 1378.40 1557.17 15.41 o 1 -4 1 2130.24 2372.75 31.02 o 3 -4 1 1426.64 1355.44 40.58 o 4 -4 1 316.44 317.85 22.18 o 5 -4 1 140.82 134.13 12.20 o 6 -4 1 89.20 92.38 21.53 o 7 -4 1 25.03 19.14 17.67 o 8 -4 1 9.75 32.94 20.80 o -8 -3 1 5.06 -4.68 22.45 o -7 -3 1 62.84 45.05 11.58 o -6 -3 1 91.80 68.85 10.83 o -5 -3 1 160.06 144.85 13.44 o -4 -3 1 2785.45 2736.65 36.89 o -3 -3 1 499.39 464.58 13.34 o -2 -3 1 260.39 235.17 9.62 o -1 -3 1 523.29 557.05 11.33 o 0 -3 1 843.82 894.37 10.76 o 1 -3 1 6499.48 6382.99 107.57 o 2 -3 1 105.52 139.11 8.79 o 3 -3 1 5590.55 5718.66 104.90 o 4 -3 1 658.53 749.57 43.06 o 5 -3 1 64.34 34.23 12.88 o 6 -3 1 82.77 104.35 21.35 o 7 -3 1 78.87 90.73 22.64 o 8 -3 1 34.74 23.92 18.04 o -9 -2 1 26.44 -14.38 14.38 o -8 -2 1 2.30 -2.90 11.51 o -7 -2 1 256.24 215.60 19.83 o -6 -2 1 12.96 -2.15 8.24 o -5 -2 1 237.06 256.57 17.11 o -4 -2 1 26.14 29.97 6.91 o -3 -2 1 112.46 119.20 6.88 o -2 -2 1 7183.71 7103.42 56.37 o -1 -2 1 2850.32 2935.37 29.15 o 0 -2 1 6070.89 6118.83 34.88 o 1 -2 1 1029.85 1122.11 18.07 o 2 -2 1 679.63 672.70 20.20 o 3 -2 1 1504.25 1416.73 34.31 o 4 -2 1 123.29 114.73 6.57 o 5 -2 1 2616.76 2705.28 43.34 o 6 -2 1 269.06 297.15 20.02 o 7 -2 1 209.22 181.28 18.13 o 8 -2 1 39.77 7.36 17.48 o 9 -2 1 0.40 -16.56 20.24 o -9 -1 1 2.22 -6.51 14.42 o -8 -1 1 39.37 29.30 11.47 o -7 -1 1 1.42 -7.06 9.46 o -6 -1 1 2.60 -0.69 8.43 o -5 -1 1 760.93 741.26 27.97 o -4 -1 1 1486.18 1490.33 33.70 o -3 -1 1 2079.12 2155.09 33.87 o -2 -1 1 8977.78 8720.72 55.93 o -1 -1 1 122.85 140.33 5.98 o 0 -1 1 1029.67 1075.12 12.33 o 1 -1 1 372.85 424.57 16.75 o 2 -1 1 6125.62 5869.57 83.00 o 3 -1 1 309.83 271.36 13.66 o 4 -1 1 1202.81 1209.02 32.63 o 5 -1 1 210.40 225.27 21.53 o 6 -1 1 9.86 12.96 9.75 o 7 -1 1 128.17 170.85 18.14 o 8 -1 1 54.83 45.09 12.79 o 9 -1 1 61.21 74.91 15.83 o -9 0 1 0.50 3.52 12.23 o -8 0 1 35.53 24.63 11.52 o -7 0 1 133.46 105.61 26.04 o -6 0 1 148.83 143.91 14.83 o -5 0 1 1035.22 1064.97 58.89 o -4 0 1 1701.77 1727.53 35.85 o -3 0 1 739.22 839.77 20.86 o -2 0 1 1668.27 1658.95 20.80 o -1 0 1 5695.97 5852.17 22.50 o 1 0 1 4395.60 4308.78 33.31 o 2 0 1 7686.59 7480.77 58.58 o 3 0 1 1323.48 1411.12 31.30 o 4 0 1 655.14 733.38 33.40 o 5 0 1 509.27 526.88 24.94 o 6 0 1 369.78 350.15 22.35 o 7 0 1 123.78 151.09 17.33 o 8 0 1 1.25 -8.07 26.59 o 9 0 1 5.11 10.45 13.21 o -8 1 1 7.10 -0.22 10.26 o -7 1 1 316.01 299.83 23.15 o -6 1 1 125.21 126.97 13.80 o -5 1 1 332.42 336.35 18.88 o -4 1 1 263.43 279.71 15.06 o -3 1 1 3745.10 3751.50 43.89 o -2 1 1 3999.33 4037.58 28.60 o -1 1 1 3286.24 3380.65 18.49 o 1 1 1 1561.73 1579.01 30.55 o 2 1 1 771.00 742.91 18.63 o 3 1 1 1111.74 1231.75 29.34 o 4 1 1 6519.58 6802.15 148.24 o 5 1 1 2.66 -5.90 6.70 o 6 1 1 360.14 352.44 22.99 o 7 1 1 16.38 17.30 9.76 o 8 1 1 2.40 7.44 10.53 o 9 1 1 31.49 23.03 13.20 o -8 2 1 20.09 15.83 14.72 o -7 2 1 11.76 -1.14 8.38 o -6 2 1 67.45 75.29 18.68 o -5 2 1 1146.95 1159.83 37.27 o -4 2 1 993.61 1028.41 27.95 o -3 2 1 4734.54 4677.37 33.95 o -2 2 1 120.54 132.50 3.70 o -1 2 1 118.12 119.26 3.86 o 0 2 1 4890.73 4840.69 32.45 o 1 2 1 4165.00 4095.81 69.01 o 2 2 1 2969.95 3024.16 29.33 o 3 2 1 555.16 528.18 15.80 o 4 2 1 42.17 37.34 5.63 o 5 2 1 147.54 152.57 11.79 o 6 2 1 1712.60 1917.09 72.33 o 7 2 1 75.02 67.30 13.45 o 8 2 1 339.91 342.47 27.01 o 9 2 1 7.45 0.03 13.15 o -8 3 1 50.35 -24.66 24.66 o -7 3 1 6.23 -0.18 14.35 o -6 3 1 457.11 488.24 34.87 o -5 3 1 435.24 443.55 21.53 o -4 3 1 222.97 213.15 15.00 o -3 3 1 185.75 202.47 5.64 o -2 3 1 421.38 432.48 7.57 o -1 3 1 8950.45 8950.26 39.76 o 0 3 1 1086.85 1174.62 12.86 o 1 3 1 1953.44 1907.23 19.55 o 2 3 1 141.75 151.64 7.47 o 3 3 1 2467.55 2387.10 40.60 o 4 3 1 493.42 511.57 17.70 o 5 3 1 921.03 908.58 39.73 o 6 3 1 321.76 352.00 23.69 o 7 3 1 53.47 52.50 13.22 o 8 3 1 8.76 19.10 13.34 o 9 3 1 4.23 17.15 9.93 o -8 4 1 101.34 71.41 23.92 o -7 4 1 0.86 -6.63 13.99 o -6 4 1 3.27 -12.33 17.12 o -5 4 1 9.31 5.89 10.49 o -4 4 1 1944.79 2001.92 39.11 o -3 4 1 755.45 760.59 13.52 o -2 4 1 970.13 951.97 15.24 o -1 4 1 3050.25 3135.94 46.11 o 0 4 1 1.55 3.04 1.53 o 1 4 1 829.54 779.99 14.17 o 2 4 1 541.74 519.31 13.87 o 3 4 1 5792.84 5599.95 38.62 o 4 4 1 2.91 6.99 5.98 o 5 4 1 325.08 331.85 15.94 o 6 4 1 100.41 105.88 13.86 o 7 4 1 53.45 53.54 12.64 o 8 4 1 1.46 6.66 21.35 o 9 4 1 7.55 -0.89 13.17 o -7 5 1 1.32 -21.16 21.16 o -6 5 1 279.23 259.30 34.60 o -5 5 1 1.69 -11.04 11.96 o -4 5 1 2543.01 2377.24 127.44 o -3 5 1 5.91 8.76 3.49 o -2 5 1 47.57 57.02 4.64 o -1 5 1 365.97 365.31 9.80 o 0 5 1 2157.38 2059.62 18.94 o 1 5 1 3142.79 3100.96 23.48 o 2 5 1 746.17 732.72 15.77 o 3 5 1 560.58 564.24 17.07 o 4 5 1 89.65 66.41 9.08 o 5 5 1 201.50 200.15 12.00 o 6 5 1 26.81 38.94 15.55 o 7 5 1 98.16 115.76 25.21 o 8 5 1 1.55 -3.31 19.32 o -7 6 1 185.35 189.55 33.13 o -6 6 1 47.14 13.07 15.83 o -5 6 1 47.53 48.77 16.56 o -4 6 1 24.87 15.46 10.67 o -3 6 1 14.92 37.08 7.32 o -2 6 1 2961.00 2944.32 30.57 o -1 6 1 83.10 92.18 6.05 o 0 6 1 1121.37 1126.17 15.59 o 1 6 1 70.59 75.56 4.15 o 2 6 1 303.44 267.19 9.61 o 3 6 1 1406.93 1389.05 24.46 o 4 6 1 686.65 667.80 20.91 o 5 6 1 1101.37 1124.08 62.02 o 6 6 1 57.30 63.31 21.53 o 7 6 1 12.35 8.83 17.30 o 8 6 1 0.40 -6.15 14.16 o -6 7 1 18.62 9.75 17.48 o -5 7 1 278.49 280.77 30.64 o -4 7 1 218.85 212.08 18.65 o -3 7 1 467.88 453.52 17.02 o -2 7 1 254.58 235.73 15.92 o -1 7 1 0.91 -2.08 3.61 o 0 7 1 1498.43 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