#------------------------------------------------------------------------------ #$Date: 2010-05-06 17:22:57 +0300 (Thu, 06 May 2010) $ #$Revision: 1157 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2225576.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_2225576_Fobs loop_ _publ_author_name 'Wang, Jian' 'Li, Hui' 'Sun, Hong' _publ_section_title ; 2-(4-Bromophenyl)-2-methylpropanamide ; _journal_coeditor_code HB5360 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o925 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.613 _cell_angle_gamma 90.000 _cell_length_a 16.4249 _cell_length_b 6.1345 _cell_length_c 10.1521 _exptl_crystal_F_000 488.00 _reflns_d_resolution_high 0.8404 _[local]_cod_data_source_file hb5360Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' M100114I1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 190.28 _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+1/2, -z+1/2' '-x, -y, -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 1485.88 1163.56 50.72 o 3 0 0 2510.43 2139.90 67.38 o 4 0 0 11.49 29.61 10.14 o 5 0 0 1194.30 1186.51 44.14 o 6 0 0 2392.86 2495.34 101.69 o 7 0 0 415.11 348.03 19.50 o 8 0 0 7012.59 6645.94 164.47 o 9 0 0 3246.34 3260.44 121.07 o 10 0 0 12254.92 13347.90 163.26 o 11 0 0 5493.08 6495.68 192.46 o 12 0 0 1663.00 1807.15 119.78 o 13 0 0 1892.02 2264.14 171.41 o 14 0 0 53.05 80.50 44.98 o 15 0 0 30.38 19.45 16.86 o 16 0 0 568.30 570.39 77.05 o 17 0 0 212.52 243.53 52.25 o 18 0 0 828.99 886.31 154.98 o 19 0 0 1076.10 1215.30 211.59 o 1 1 0 3697.34 3520.89 34.93 o 2 1 0 3455.14 3485.23 40.98 o 3 1 0 924.67 954.83 13.20 o 4 1 0 17151.93 16541.47 750.40 o 5 1 0 230.80 198.88 9.21 o 6 1 0 10072.79 9531.54 318.92 o 7 1 0 2851.05 2744.56 101.53 o 8 1 0 203.32 151.14 14.79 o 9 1 0 126.28 108.19 17.37 o 10 1 0 942.06 815.38 78.66 o 11 1 0 145.87 137.79 28.05 o 12 1 0 940.46 870.90 78.59 o 13 1 0 608.24 641.35 52.44 o 14 1 0 567.10 609.61 33.67 o 15 1 0 1614.89 1774.09 101.81 o 16 1 0 1125.41 1218.60 97.11 o 17 1 0 248.58 282.75 37.04 o 18 1 0 64.10 64.59 34.21 o 19 1 0 3.69 4.14 13.76 o 0 2 0 365.66 351.73 12.72 o 1 2 0 3137.88 3241.14 35.50 o 2 2 0 556.52 585.78 11.38 o 3 2 0 1350.23 1475.49 22.87 o 4 2 0 26.58 35.19 9.66 o 5 2 0 164.61 150.35 11.57 o 6 2 0 1720.08 1962.98 52.25 o 7 2 0 2905.99 3092.45 104.90 o 8 2 0 47.02 56.54 16.36 o 9 2 0 145.15 118.13 16.39 o 10 2 0 53.76 67.62 25.52 o 11 2 0 302.95 276.38 27.78 o 12 2 0 346.12 313.37 40.58 o 13 2 0 45.10 31.16 14.11 o 14 2 0 392.89 384.02 34.56 o 15 2 0 6.12 7.04 10.37 o 16 2 0 110.25 80.29 35.98 o 17 2 0 106.01 76.22 42.64 o 18 2 0 41.48 46.89 28.23 o 1 3 0 659.49 609.74 18.95 o 2 3 0 428.66 387.75 17.62 o 3 3 0 8598.89 8490.89 181.05 o 4 3 0 2656.94 2650.08 50.72 o 5 3 0 4857.36 5076.77 82.22 o 6 3 0 3726.30 3936.26 77.01 o 7 3 0 2661.23 2496.17 84.74 o 8 3 0 4001.67 4262.81 107.90 o 9 3 0 56.39 60.59 22.71 o 10 3 0 263.36 271.44 36.94 o 11 3 0 250.52 236.80 40.20 o 12 3 0 511.18 431.28 32.43 o 13 3 0 943.96 894.66 73.15 o 14 3 0 879.20 829.46 67.60 o 15 3 0 1412.65 1784.83 229.82 o 16 3 0 988.24 956.09 86.96 o 17 3 0 481.21 454.20 56.53 o 0 4 0 3387.07 3446.38 117.32 o 1 4 0 2640.52 2641.18 56.71 o 2 4 0 1814.98 1814.64 39.85 o 3 4 0 1335.83 1399.28 31.11 o 4 4 0 629.65 577.15 41.05 o 5 4 0 1.49 3.76 5.74 o 6 4 0 822.51 883.12 66.66 o 7 4 0 2400.38 2453.52 116.19 o 8 4 0 612.99 616.59 41.83 o 9 4 0 981.55 1074.41 37.76 o 10 4 0 2292.31 2313.03 131.20 o 11 4 0 876.09 912.19 53.66 o 12 4 0 1645.01 1632.57 112.10 o 13 4 0 199.39 156.78 34.94 o 14 4 0 7.09 7.22 12.49 o 15 4 0 23.85 17.58 14.39 o 16 4 0 237.07 242.29 78.25 o 1 5 0 24.15 19.16 8.79 o 2 5 0 91.73 95.16 15.41 o 3 5 0 174.42 178.75 24.63 o 4 5 0 124.52 110.63 10.51 o 5 5 0 20.45 14.12 7.96 o 6 5 0 43.92 37.30 17.12 o 7 5 0 67.93 57.87 19.58 o 8 5 0 71.52 64.57 25.92 o 9 5 0 50.46 43.10 20.34 o 10 5 0 8.38 10.77 9.62 o 11 5 0 37.50 34.66 19.36 o 12 5 0 247.17 196.29 32.42 o 13 5 0 32.42 33.12 21.71 o 14 5 0 238.92 209.53 74.91 o 0 6 0 994.83 1018.25 117.16 o 1 6 0 668.48 688.13 82.47 o 2 6 0 133.45 135.10 51.46 o 3 6 0 430.94 414.18 67.80 o 4 6 0 4.90 9.22 17.18 o 5 6 0 27.27 22.19 18.28 o 6 6 0 12.37 14.62 16.12 o 7 6 0 465.93 459.94 58.59 o 8 6 0 36.43 25.21 15.63 o 9 6 0 327.42 297.43 62.58 o 10 6 0 370.86 334.96 43.32 o 11 6 0 906.77 755.32 116.73 o 1 7 0 1.29 0.83 18.06 o 2 7 0 44.72 38.94 30.17 o 3 7 0 905.83 988.94 97.32 o 4 7 0 436.76 459.96 86.98 o 5 7 0 832.35 861.09 110.47 o -19 1 1 82.70 55.88 34.56 o -18 1 1 49.61 52.59 25.69 o -17 1 1 16.98 25.66 12.76 o -16 1 1 40.57 51.67 19.76 o -15 1 1 2686.65 2732.83 186.68 o -14 1 1 3048.77 3550.29 87.70 o -13 1 1 2074.64 2040.56 174.70 o -12 1 1 2320.41 2193.74 145.31 o -11 1 1 1530.08 1499.00 108.49 o -10 1 1 806.45 716.77 81.63 o -9 1 1 376.95 441.74 44.86 o -8 1 1 61.83 59.13 10.06 o -7 1 1 7400.52 7259.93 387.87 o -6 1 1 146.21 123.63 8.19 o -5 1 1 5346.40 5038.92 204.02 o -4 1 1 15573.75 14725.71 667.69 o -3 1 1 816.02 759.04 13.63 o -2 1 1 11190.76 10672.88 138.04 o -1 1 1 8911.77 8601.19 110.22 o 0 1 1 2255.93 2296.29 24.29 o 1 1 1 1875.78 1935.02 31.76 o 2 1 1 4.27 7.38 2.67 o 3 1 1 12659.59 11284.61 303.35 o 4 1 1 4018.28 4037.32 86.35 o 5 1 1 2401.62 2306.57 77.75 o 6 1 1 4078.93 4023.55 110.49 o 7 1 1 3011.34 2970.70 119.18 o 8 1 1 3988.34 3845.33 183.13 o 9 1 1 2361.27 2446.91 126.84 o 10 1 1 1243.17 1027.27 130.33 o 11 1 1 12.47 9.23 6.91 o 12 1 1 230.61 191.33 28.32 o 13 1 1 150.04 124.27 22.37 o 14 1 1 629.18 595.90 43.45 o 15 1 1 1065.36 1137.56 78.13 o 16 1 1 1481.05 1551.52 128.32 o 17 1 1 1167.81 1312.42 105.93 o 18 1 1 101.76 128.62 52.92 o -18 2 1 1315.02 1268.92 113.80 o -17 2 1 2750.11 3578.72 417.98 o -16 2 1 387.06 413.22 45.97 o -15 2 1 86.70 98.46 33.68 o -14 2 1 848.73 756.93 80.28 o -13 2 1 347.17 291.82 35.23 o -12 2 1 223.15 221.86 36.70 o -11 2 1 3212.41 2907.94 216.61 o -10 2 1 2207.98 1979.39 127.40 o -9 2 1 3692.55 3786.55 182.83 o -8 2 1 6644.83 6481.54 309.83 o -7 2 1 7836.14 7701.52 400.49 o -6 2 1 7674.18 7118.94 281.79 o -5 2 1 242.09 206.17 12.74 o -4 2 1 642.91 609.65 15.43 o -3 2 1 1982.28 1971.13 36.85 o -2 2 1 17.38 22.06 6.03 o -1 2 1 7872.10 7566.68 89.27 o 0 2 1 9284.25 9210.27 107.79 o 1 2 1 9702.88 9317.53 105.76 o 2 2 1 10652.41 10113.00 179.10 o 3 2 1 2308.61 2168.39 31.66 o 4 2 1 9129.35 9345.17 224.60 o 5 2 1 601.58 556.68 16.98 o 6 2 1 404.54 386.72 15.96 o 7 2 1 2.02 4.17 5.50 o 8 2 1 2138.74 2215.80 102.92 o 9 2 1 2594.10 2436.85 108.64 o 10 2 1 3246.92 3068.73 133.67 o 11 2 1 3313.53 2824.77 255.13 o 12 2 1 1703.65 1389.66 154.29 o 13 2 1 1419.83 1516.01 150.68 o 14 2 1 1483.40 1513.22 134.00 o 15 2 1 13.24 18.96 10.96 o 16 2 1 32.52 39.60 17.49 o 17 2 1 139.12 92.34 51.16 o 18 2 1 290.82 276.77 49.13 o -17 3 1 87.68 77.68 41.06 o -16 3 1 2.26 8.78 20.48 o -15 3 1 578.83 520.15 56.98 o -14 3 1 130.35 124.66 27.54 o -13 3 1 371.03 387.60 43.44 o -12 3 1 217.85 217.60 35.78 o -11 3 1 553.10 573.85 39.37 o -10 3 1 1131.30 1140.13 70.79 o -9 3 1 441.32 465.29 32.15 o -8 3 1 602.96 594.10 26.04 o -7 3 1 317.06 298.73 26.52 o -6 3 1 60.53 57.27 12.57 o -5 3 1 1158.42 1076.29 44.85 o -4 3 1 920.36 873.98 22.37 o -3 3 1 1394.90 1365.14 36.09 o -2 3 1 3541.36 3654.07 57.99 o -1 3 1 488.90 546.87 13.23 o 0 3 1 327.92 295.29 24.74 o 1 3 1 4.86 5.82 5.00 o 2 3 1 485.91 526.65 12.32 o 3 3 1 56.89 54.89 10.23 o 4 3 1 565.28 601.29 23.40 o 5 3 1 1430.29 1420.55 53.59 o 6 3 1 1404.44 1427.10 47.61 o 7 3 1 283.19 263.89 24.06 o 8 3 1 1066.16 1089.92 56.99 o 9 3 1 29.50 42.00 15.75 o 10 3 1 27.61 30.00 13.37 o 11 3 1 130.25 150.56 33.04 o 12 3 1 43.33 43.39 19.14 o 13 3 1 269.61 226.88 30.07 o 14 3 1 161.46 162.06 37.43 o 15 3 1 103.40 123.46 56.52 o 16 3 1 271.92 238.83 49.33 o 17 3 1 173.69 168.42 45.22 o -16 4 1 148.74 121.10 38.81 o -15 4 1 0.44 6.32 19.06 o -14 4 1 183.39 153.35 59.11 o -13 4 1 2.56 5.39 10.13 o -12 4 1 774.66 659.17 52.01 o -11 4 1 57.96 58.73 20.18 o -10 4 1 916.16 892.66 52.40 o -9 4 1 9.76 13.37 11.66 o -8 4 1 502.16 491.80 35.93 o -7 4 1 2881.98 3010.16 152.47 o -6 4 1 260.42 261.79 18.09 o -5 4 1 337.98 305.60 19.52 o -4 4 1 701.41 682.04 30.71 o -3 4 1 77.04 67.41 13.13 o -2 4 1 1026.19 1095.70 27.16 o -1 4 1 641.72 668.69 20.62 o 0 4 1 389.98 350.97 34.76 o 1 4 1 390.01 378.56 34.14 o 2 4 1 175.15 158.86 24.03 o 3 4 1 2673.35 2798.75 65.46 o 4 4 1 223.49 229.95 17.83 o 5 4 1 328.76 312.03 19.34 o 6 4 1 104.80 93.88 12.65 o 7 4 1 101.22 94.14 24.12 o 8 4 1 877.19 844.42 48.29 o 9 4 1 509.26 500.51 25.10 o 10 4 1 32.50 34.19 14.26 o 11 4 1 509.43 478.62 40.77 o 12 4 1 54.53 54.35 27.18 o 13 4 1 256.52 206.81 61.85 o 14 4 1 312.17 285.32 40.92 o 15 4 1 17.47 10.28 16.88 o -14 5 1 1744.41 1812.07 137.89 o -13 5 1 688.07 733.07 70.71 o -12 5 1 432.35 425.91 44.34 o -11 5 1 1704.92 1533.90 119.27 o -10 5 1 354.11 326.59 42.03 o -9 5 1 206.24 166.72 25.32 o -8 5 1 1290.81 1251.47 72.35 o -7 5 1 556.57 507.11 33.79 o -6 5 1 238.75 250.71 22.14 o -5 5 1 532.96 542.91 22.96 o -4 5 1 3312.73 3422.94 63.56 o -3 5 1 2839.51 2954.09 149.90 o -2 5 1 1400.54 1207.80 123.01 o -1 5 1 1959.48 2037.97 117.39 o 0 5 1 144.80 138.59 34.74 o 1 5 1 570.30 558.93 38.67 o 2 5 1 684.83 722.09 44.06 o 3 5 1 445.07 460.35 38.09 o 4 5 1 314.56 322.63 30.34 o 5 5 1 2795.29 2774.70 145.56 o 6 5 1 1545.06 1496.65 78.50 o 7 5 1 700.69 738.38 47.32 o 8 5 1 802.88 833.00 59.96 o 9 5 1 1251.46 1131.97 87.13 o 10 5 1 339.64 302.84 35.67 o 11 5 1 61.35 40.31 23.98 o 12 5 1 122.30 98.56 57.05 o 13 5 1 184.25 168.12 49.51 o -11 6 1 208.95 185.26 74.71 o -10 6 1 790.76 655.38 85.37 o -9 6 1 62.58 72.39 44.34 o -8 6 1 211.25 244.19 63.71 o -7 6 1 1159.21 1105.50 101.04 o -6 6 1 320.74 310.15 46.73 o -5 6 1 209.90 203.11 54.76 o -4 6 1 5.56 5.01 10.01 o -3 6 1 97.64 93.99 40.33 o -2 6 1 164.78 190.62 66.22 o -1 6 1 644.57 667.95 70.27 o 0 6 1 330.13 348.99 55.68 o 1 6 1 470.39 502.43 66.13 o 2 6 1 612.27 638.59 77.10 o 3 6 1 548.35 573.14 81.30 o 4 6 1 345.21 378.57 55.36 o 5 6 1 194.91 176.13 46.14 o 6 6 1 42.68 44.63 30.09 o 7 6 1 2.74 8.85 13.47 o 8 6 1 305.65 265.67 53.92 o 9 6 1 355.80 374.02 56.78 o 10 6 1 7.57 9.88 15.76 o -5 7 1 5.87 8.95 13.47 o -4 7 1 16.13 15.14 18.94 o -3 7 1 0.55 6.75 15.64 o -2 7 1 57.38 36.44 22.14 o -1 7 1 0.87 5.42 19.98 o 0 7 1 38.82 29.79 21.68 o 1 7 1 22.54 21.65 21.69 o 2 7 1 13.29 12.67 13.86 o 3 7 1 30.20 20.10 19.83 o 4 7 1 5.57 14.13 15.52 o 5 7 1 18.47 12.88 16.55 o -19 0 2 1755.36 1920.98 152.51 o -18 0 2 1788.27 1903.40 286.20 o -17 0 2 1932.50 2289.00 193.53 o -16 0 2 1150.83 1422.70 134.20 o -15 0 2 1469.00 1781.53 138.33 o -14 0 2 1753.37 1857.40 100.81 o -13 0 2 4966.69 5797.12 264.07 o -12 0 2 225.01 190.62 41.75 o -11 0 2 1797.47 1558.68 218.55 o -10 0 2 453.20 429.10 53.47 o -9 0 2 11406.63 9014.15 1944.84 o -8 0 2 6607.68 7158.00 550.21 o -7 0 2 9096.19 7501.64 1121.74 o -6 0 2 7640.87 7366.81 207.15 o -5 0 2 9839.58 8861.43 2196.82 o -4 0 2 1127.24 1160.63 69.33 o -3 0 2 3585.54 3439.45 133.25 o -2 0 2 115.14 134.27 7.74 o -1 0 2 322.87 298.99 8.77 o 0 0 2 773.44 851.85 15.63 o 1 0 2 31659.25 29429.50 2313.31 o 2 0 2 36206.09 34901.53 2749.10 o 3 0 2 13519.77 11916.70 369.93 o 4 0 2 2684.04 2796.32 67.30 o 5 0 2 1542.08 1562.98 43.94 o 6 0 2 5450.59 5665.05 200.09 o 7 0 2 208.24 197.83 27.07 o 8 0 2 81.31 67.97 15.88 o 9 0 2 262.75 274.55 33.95 o 10 0 2 1561.52 1453.46 97.58 o 11 0 2 1872.10 1750.68 98.31 o 12 0 2 5792.35 5804.67 169.70 o 13 0 2 2713.21 2663.86 123.26 o 14 0 2 782.37 771.45 66.25 o 15 0 2 1215.90 1281.48 123.15 o 16 0 2 70.77 91.50 59.32 o 17 0 2 513.18 614.07 94.56 o 18 0 2 30.36 24.21 32.75 o -19 1 2 270.56 275.77 48.76 o -18 1 2 96.02 84.20 40.83 o -17 1 2 172.07 137.82 28.38 o -16 1 2 19.64 7.78 8.36 o -15 1 2 871.52 883.97 58.16 o -14 1 2 1803.97 1384.91 201.97 o -13 1 2 1420.56 1398.33 81.83 o -12 1 2 637.69 546.33 61.64 o -11 1 2 3005.31 2791.46 356.16 o -10 1 2 550.33 517.84 39.64 o -9 1 2 1425.52 1447.99 66.79 o -8 1 2 490.94 530.75 35.50 o -7 1 2 1097.99 1140.73 68.03 o -6 1 2 2.04 4.16 2.96 o -5 1 2 7150.46 7494.47 215.58 o -4 1 2 1545.62 1602.92 40.39 o -3 1 2 9499.32 8893.18 179.70 o -2 1 2 2765.88 2699.58 39.98 o -1 1 2 5738.57 5409.47 74.42 o 0 1 2 799.55 816.72 12.80 o 1 1 2 148.15 178.30 6.42 o 2 1 2 5760.28 5958.50 62.96 o 3 1 2 1553.93 1676.04 23.39 o 4 1 2 799.91 830.05 13.41 o 5 1 2 2040.48 2011.62 52.01 o 6 1 2 3156.41 3380.68 78.14 o 7 1 2 1219.84 1268.41 56.79 o 8 1 2 3138.26 2968.41 103.33 o 9 1 2 1682.82 1651.46 65.50 o 10 1 2 617.36 586.18 25.18 o 11 1 2 74.88 72.87 16.83 o 12 1 2 19.29 20.75 14.94 o 13 1 2 310.89 316.89 30.29 o 14 1 2 488.99 451.26 31.10 o 15 1 2 4.09 8.07 10.60 o 16 1 2 583.12 634.77 64.08 o 17 1 2 695.12 761.32 85.73 o 18 1 2 89.92 95.56 54.47 o -18 2 2 11.56 16.60 14.17 o -17 2 2 5.75 6.16 18.26 o -16 2 2 334.10 343.53 87.26 o -15 2 2 77.73 63.74 26.08 o -14 2 2 138.99 99.47 25.90 o -13 2 2 20.77 14.30 9.76 o -12 2 2 98.69 94.51 23.95 o -11 2 2 547.98 553.50 38.95 o -10 2 2 51.35 50.47 18.21 o -9 2 2 240.44 230.38 26.01 o -8 2 2 416.40 412.88 24.94 o -7 2 2 94.16 114.06 13.24 o -6 2 2 4792.81 5044.47 171.46 o -5 2 2 288.25 259.82 16.69 o -4 2 2 210.88 266.43 15.86 o -3 2 2 0.35 1.83 2.80 o -2 2 2 59.75 65.65 6.82 o -1 2 2 6.28 9.37 2.69 o 0 2 2 179.25 180.22 5.65 o 1 2 2 242.32 250.64 7.24 o 2 2 2 1906.96 1987.31 29.15 o 3 2 2 2339.77 2513.40 34.59 o 4 2 2 113.45 106.91 10.00 o 5 2 2 434.37 428.13 13.94 o 6 2 2 2.46 8.16 4.33 o 7 2 2 18.01 16.16 7.80 o 8 2 2 18.80 34.32 14.80 o 9 2 2 96.67 81.67 19.98 o 10 2 2 22.14 34.04 15.97 o 11 2 2 95.12 91.72 29.80 o 12 2 2 13.37 20.31 11.94 o 13 2 2 435.61 401.15 28.86 o 14 2 2 141.25 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