#------------------------------------------------------------------------------ #$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $ #$Revision: 819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2222228.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_2222228_Fobs loop_ _publ_author_name 'Yuan, Mao-Sen' 'Shuai, Qi' 'Wang, Lin' 'Li, Xiao-Zhou' 'Yu, Rui-Jin' _publ_section_title ; 5-Bromo-1-methylindolin-2-one ; _journal_coeditor_code BH2231 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1553 _journal_volume 65 _journal_year 2009 _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 103.229 _cell_angle_gamma 90.000 _cell_length_a 10.5134 _cell_length_b 11.0926 _cell_length_c 7.7168 _exptl_crystal_F_000 448.00 _reflns_d_resolution_high 0.7691 _[local]_cod_data_source_file bh2231Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' yuan in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 169.31 _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 1 0 0 1242.70 1240.48 23.76 o 2 0 0 4731.24 4691.19 87.95 o 3 0 0 2402.71 2508.99 38.49 o 4 0 0 4727.14 4754.31 87.04 o 5 0 0 8466.56 8453.02 118.24 o 6 0 0 4.68 19.84 6.66 o 7 0 0 5496.95 5585.19 97.89 o 8 0 0 262.65 267.29 9.49 o 9 0 0 1626.25 1610.97 41.92 o 10 0 0 1209.14 1297.99 35.98 o 11 0 0 989.67 966.90 30.04 o 12 0 0 731.99 808.61 27.40 o 13 0 0 0.81 -6.20 11.71 o 1 1 0 62.71 75.66 2.27 o 2 1 0 1520.53 1489.12 28.74 o 3 1 0 3940.22 3973.36 48.01 o 4 1 0 120.49 101.25 2.85 o 5 1 0 1602.06 1662.99 21.11 o 6 1 0 1215.80 1197.77 16.06 o 7 1 0 146.28 147.42 4.82 o 8 1 0 316.41 305.02 7.85 o 9 1 0 20.39 26.24 5.09 o 10 1 0 158.25 166.49 8.20 o 11 1 0 185.37 204.46 13.90 o 12 1 0 33.38 45.88 7.54 o 13 1 0 99.17 114.58 10.12 o 0 2 0 14521.98 14696.63 386.38 o 1 2 0 159.53 191.96 4.00 o 2 2 0 2789.56 2739.92 52.11 o 3 2 0 1992.07 2059.52 26.26 o 4 2 0 3134.26 3222.16 32.96 o 5 2 0 835.14 896.80 12.24 o 6 2 0 13.49 17.90 2.41 o 7 2 0 2342.97 2363.98 35.45 o 8 2 0 472.82 459.89 10.65 o 9 2 0 30.94 28.39 4.96 o 10 2 0 172.64 187.10 9.14 o 11 2 0 233.81 231.07 18.99 o 12 2 0 222.86 219.61 15.70 o 13 2 0 3.35 9.81 11.20 o 1 3 0 10781.18 10751.35 141.56 o 2 3 0 2203.71 2284.76 26.13 o 3 3 0 3580.00 3503.44 43.95 o 4 3 0 2622.07 2544.93 36.87 o 5 3 0 1894.24 1967.77 24.75 o 6 3 0 2620.03 2447.30 30.70 o 7 3 0 18.09 11.79 2.80 o 8 3 0 1498.42 1506.09 20.57 o 9 3 0 276.28 267.94 10.01 o 10 3 0 1067.71 1096.96 32.70 o 11 3 0 827.46 881.40 29.37 o 12 3 0 180.05 202.79 15.69 o 13 3 0 441.32 461.81 22.93 o 0 4 0 16.65 17.03 2.23 o 1 4 0 454.18 490.93 6.85 o 2 4 0 4671.60 4774.46 48.58 o 3 4 0 17.91 26.62 1.83 o 4 4 0 468.94 466.51 8.95 o 5 4 0 1203.68 1285.54 16.89 o 6 4 0 13.22 9.68 2.35 o 7 4 0 979.51 904.59 15.81 o 8 4 0 20.96 22.28 4.90 o 9 4 0 841.85 807.12 18.37 o 10 4 0 2.33 5.21 8.93 o 11 4 0 50.21 45.11 11.20 o 12 4 0 133.57 135.07 14.53 o 1 5 0 3106.69 3100.58 29.52 o 2 5 0 38.04 31.95 1.47 o 3 5 0 2686.63 2667.52 30.28 o 4 5 0 326.11 310.33 5.44 o 5 5 0 159.01 161.38 6.93 o 6 5 0 750.69 723.22 15.41 o 7 5 0 32.66 35.01 4.12 o 8 5 0 1205.38 1212.03 24.55 o 9 5 0 119.49 121.26 10.41 o 10 5 0 303.46 316.72 18.06 o 11 5 0 186.54 185.01 13.76 o 12 5 0 28.05 31.73 12.78 o 0 6 0 1829.50 1750.42 26.07 o 1 6 0 711.05 733.16 7.76 o 2 6 0 5268.37 5247.60 48.42 o 3 6 0 751.28 772.02 8.45 o 4 6 0 816.13 817.98 11.01 o 5 6 0 2043.18 2044.58 27.53 o 6 6 0 226.50 227.84 6.41 o 7 6 0 1526.05 1486.82 28.48 o 8 6 0 68.77 57.14 6.61 o 9 6 0 953.58 972.32 31.34 o 10 6 0 117.33 141.89 13.47 o 11 6 0 189.06 226.81 16.05 o 12 6 0 369.98 377.11 19.88 o 1 7 0 293.79 316.40 4.39 o 2 7 0 389.63 432.07 6.68 o 3 7 0 18.50 31.48 2.16 o 4 7 0 407.28 410.59 5.79 o 5 7 0 232.41 255.37 5.89 o 6 7 0 401.15 397.67 25.88 o 7 7 0 10.14 6.58 5.37 o 8 7 0 3.01 0.68 5.62 o 9 7 0 15.07 28.82 6.92 o 10 7 0 13.94 27.41 7.96 o 11 7 0 5.43 16.81 10.80 o 0 8 0 322.72 278.39 9.01 o 1 8 0 221.36 224.64 5.88 o 2 8 0 523.86 482.71 9.99 o 3 8 0 151.59 144.19 4.45 o 4 8 0 178.30 187.12 7.13 o 5 8 0 547.88 580.53 10.65 o 6 8 0 41.83 32.70 4.77 o 7 8 0 10.35 5.97 9.36 o 8 8 0 0.55 -3.38 5.96 o 9 8 0 194.71 224.96 11.35 o 10 8 0 163.76 163.96 10.21 o 11 8 0 7.66 15.75 12.04 o 1 9 0 1709.53 1711.85 24.07 o 2 9 0 360.23 359.88 9.22 o 3 9 0 568.04 555.98 13.85 o 4 9 0 648.49 630.11 16.59 o 5 9 0 241.29 256.99 8.46 o 6 9 0 1590.54 1503.77 50.37 o 7 9 0 66.85 35.28 8.82 o 8 9 0 303.81 293.53 15.35 o 9 9 0 36.16 33.38 9.84 o 10 9 0 126.98 143.54 14.66 o 0 10 0 466.20 481.36 18.73 o 1 10 0 37.61 37.70 6.32 o 2 10 0 78.01 70.55 7.02 o 3 10 0 2.98 6.19 5.91 o 4 10 0 36.78 50.77 13.68 o 5 10 0 53.41 58.65 7.60 o 6 10 0 7.84 17.96 5.73 o 7 10 0 26.32 27.97 6.42 o 8 10 0 29.90 32.60 11.41 o 9 10 0 21.74 24.53 11.79 o 1 11 0 722.08 674.17 16.94 o 2 11 0 56.28 42.79 7.37 o 3 11 0 15.02 13.60 6.92 o 4 11 0 216.75 228.75 11.40 o 5 11 0 4.17 8.05 8.66 o 6 11 0 222.63 202.60 11.49 o 7 11 0 1.86 -4.52 12.57 o 8 11 0 76.54 83.83 9.71 o 0 12 0 5.36 3.52 10.36 o 1 12 0 7.96 4.90 6.91 o 2 12 0 30.81 38.89 8.17 o 3 12 0 85.54 96.83 9.44 o 4 12 0 167.78 166.67 10.90 o 5 12 0 57.85 59.63 9.62 o 6 12 0 23.46 22.63 9.01 o 7 12 0 121.70 129.73 27.27 o 1 13 0 19.79 45.12 11.65 o 2 13 0 3.53 8.29 8.56 o 3 13 0 2.00 -1.67 8.17 o 4 13 0 0.62 3.42 9.12 o 5 13 0 0.17 -1.35 9.73 o 0 14 0 11.48 44.60 13.80 o 1 14 0 0.21 6.78 9.40 o 2 14 0 15.97 18.24 18.05 o 3 14 0 41.16 27.48 10.23 o -13 1 1 282.59 290.86 13.69 o -12 1 1 40.64 48.35 9.65 o -11 1 1 1179.23 1190.32 24.54 o -10 1 1 480.70 463.30 13.47 o -9 1 1 240.37 251.98 7.74 o -8 1 1 3471.09 3354.01 37.60 o -7 1 1 402.38 389.12 6.57 o -6 1 1 2764.58 2570.98 28.65 o -5 1 1 399.19 419.53 4.87 o -4 1 1 6722.85 6921.11 64.09 o -3 1 1 3582.57 3520.39 35.93 o -2 1 1 5130.74 5049.02 64.85 o -1 1 1 289.56 287.11 4.17 o 0 1 1 2964.64 3086.82 47.86 o 1 1 1 1948.03 1896.07 36.06 o 2 1 1 1144.79 1167.56 18.86 o 3 1 1 5961.20 5825.08 74.14 o 4 1 1 3131.05 3168.67 41.24 o 5 1 1 5252.22 5211.59 82.01 o 6 1 1 1793.71 1620.38 30.81 o 7 1 1 247.57 243.80 6.87 o 8 1 1 2471.72 2390.04 41.44 o 9 1 1 181.22 173.18 11.34 o 10 1 1 737.53 710.68 16.20 o 11 1 1 341.62 373.26 31.28 o 12 1 1 203.90 207.71 18.62 o -13 2 1 16.96 30.41 12.28 o -12 2 1 611.29 631.26 16.83 o -11 2 1 237.02 228.42 11.08 o -10 2 1 482.78 515.23 11.44 o -9 2 1 1644.04 1605.60 22.07 o -8 2 1 261.34 256.76 7.01 o -7 2 1 3788.29 3818.31 55.52 o -6 2 1 92.15 104.46 3.88 o -5 2 1 10910.94 11129.21 109.67 o -4 2 1 1243.80 1256.28 12.47 o -3 2 1 4109.30 4279.65 47.29 o -2 2 1 2182.82 2184.17 28.62 o -1 2 1 975.20 1041.03 14.31 o 0 2 1 26588.68 26510.64 646.96 o 1 2 1 2457.07 2558.42 38.15 o 2 2 1 8805.67 9047.34 129.86 o 3 2 1 604.15 597.45 11.41 o 4 2 1 2780.94 2645.29 37.35 o 5 2 1 3239.15 3384.55 47.67 o 6 2 1 504.97 467.41 9.15 o 7 2 1 3634.88 3469.29 102.02 o 8 2 1 46.41 50.06 7.97 o 9 2 1 1171.46 1172.18 33.69 o 10 2 1 104.44 93.00 13.65 o 11 2 1 521.36 496.23 20.73 o 12 2 1 266.42 275.81 17.00 o -13 3 1 8.51 2.11 10.61 o -12 3 1 0.04 -3.67 10.67 o -11 3 1 7.44 7.81 9.62 o -10 3 1 37.95 32.32 5.16 o -9 3 1 168.77 156.85 6.52 o -8 3 1 579.87 543.38 14.29 o -7 3 1 1.91 1.71 2.56 o -6 3 1 20.93 28.39 3.33 o -5 3 1 3.01 9.34 2.45 o -4 3 1 390.98 408.01 5.58 o -3 3 1 14.99 17.69 1.87 o -2 3 1 7.91 7.61 1.13 o -1 3 1 8.52 11.52 2.11 o 0 3 1 3967.38 4300.99 66.13 o 1 3 1 61.73 72.50 2.91 o 2 3 1 268.66 340.15 5.46 o 3 3 1 756.05 750.86 16.56 o 4 3 1 287.49 303.89 5.23 o 5 3 1 57.24 77.50 3.54 o 6 3 1 149.22 157.10 5.16 o 7 3 1 11.62 20.61 6.89 o 8 3 1 697.36 658.12 14.55 o 9 3 1 0.97 9.09 7.35 o 10 3 1 4.63 8.84 8.60 o 11 3 1 30.37 24.56 10.50 o 12 3 1 0.21 18.97 11.99 o -13 4 1 13.49 12.26 11.11 o -12 4 1 546.49 563.24 23.15 o -11 4 1 155.65 157.80 14.53 o -10 4 1 494.60 497.43 15.09 o -9 4 1 440.56 429.49 13.16 o -8 4 1 646.70 649.60 14.42 o -7 4 1 4421.69 4461.57 54.63 o -6 4 1 10.37 15.17 2.53 o -5 4 1 5793.83 5949.16 66.04 o -4 4 1 226.26 207.50 5.51 o -3 4 1 2765.51 2752.08 29.54 o -2 4 1 2934.89 2906.55 33.18 o -1 4 1 2392.19 2455.95 46.35 o 0 4 1 7250.36 7508.69 77.81 o 1 4 1 13.03 11.89 1.18 o 2 4 1 5726.49 5895.17 59.66 o 3 4 1 2707.64 2925.35 41.08 o 4 4 1 2798.88 2462.86 169.37 o 5 4 1 3368.07 3367.47 41.24 o 6 4 1 637.55 598.83 20.64 o 7 4 1 1877.87 1793.92 34.84 o 8 4 1 23.78 21.89 7.15 o 9 4 1 703.36 674.97 22.82 o 10 4 1 22.31 38.86 8.96 o 11 4 1 352.66 347.31 19.05 o 12 4 1 188.75 204.16 16.49 o -12 5 1 4.55 15.35 8.41 o -11 5 1 350.71 355.88 13.86 o -10 5 1 626.26 626.34 21.08 o -9 5 1 524.80 522.08 14.60 o -8 5 1 32.05 36.36 5.72 o -7 5 1 397.36 366.67 12.98 o -6 5 1 2469.13 2356.72 35.34 o -5 5 1 431.53 437.14 7.84 o -4 5 1 2198.01 2099.34 26.88 o -3 5 1 322.86 298.13 6.53 o -2 5 1 5063.85 5409.52 54.02 o -1 5 1 4332.33 4589.39 47.11 o 0 5 1 56.53 71.46 2.17 o 1 5 1 3717.49 3810.71 38.17 o 2 5 1 124.08 124.59 2.65 o 3 5 1 1030.85 952.37 11.99 o 4 5 1 259.65 236.90 5.30 o 5 5 1 1060.66 992.10 20.35 o 6 5 1 2169.98 2113.69 59.29 o 7 5 1 561.96 542.39 18.67 o 8 5 1 430.51 439.00 17.34 o 9 5 1 121.48 101.51 9.93 o 10 5 1 274.06 281.55 15.76 o 11 5 1 47.04 32.70 11.86 o 12 5 1 172.81 181.08 16.42 o -12 6 1 9.69 -6.52 8.46 o -11 6 1 0.56 1.02 7.60 o -10 6 1 25.73 30.19 13.80 o -9 6 1 0.42 -2.62 5.91 o -8 6 1 63.52 64.16 7.38 o -7 6 1 92.35 93.98 5.26 o -6 6 1 5.37 5.92 2.80 o -5 6 1 298.34 275.47 7.29 o -4 6 1 8.87 12.99 2.84 o -3 6 1 1017.72 1078.84 11.11 o -2 6 1 35.90 45.34 2.07 o -1 6 1 72.63 86.36 2.57 o 0 6 1 112.01 109.59 2.71 o 1 6 1 168.91 166.87 3.37 o 2 6 1 51.08 86.65 6.03 o 3 6 1 56.42 55.51 3.64 o 4 6 1 2.68 3.88 2.07 o 5 6 1 342.13 356.30 7.43 o 6 6 1 207.15 166.78 28.31 o 7 6 1 19.12 22.44 6.93 o 8 6 1 31.22 30.70 8.67 o 9 6 1 18.71 24.29 8.58 o 10 6 1 34.20 47.26 11.38 o 11 6 1 11.24 7.00 10.43 o -11 7 1 219.31 215.42 11.79 o -10 7 1 191.89 186.86 10.46 o -9 7 1 368.17 359.95 22.94 o -8 7 1 868.99 873.08 19.66 o -7 7 1 19.98 23.92 4.41 o -6 7 1 3189.30 3160.98 40.41 o -5 7 1 65.92 71.08 7.26 o -4 7 1 1056.05 1009.62 12.00 o -3 7 1 815.25 832.10 10.02 o -2 7 1 475.39 462.42 6.35 o -1 7 1 2409.42 2462.26 28.53 o 0 7 1 439.60 427.31 5.87 o 1 7 1 4014.14 4120.11 41.73 o 2 7 1 521.76 493.05 9.21 o 3 7 1 1659.23 1640.13 18.00 o 4 7 1 595.57 561.29 8.68 o 5 7 1 610.55 611.77 9.23 o 6 7 1 1723.94 1674.68 54.89 o 7 7 1 6.05 -4.55 6.95 o 8 7 1 396.33 387.84 17.07 o 9 7 1 49.99 41.24 9.84 o 10 7 1 488.14 509.84 22.58 o 11 7 1 44.13 51.38 13.07 o -11 8 1 64.03 82.33 10.28 o -10 8 1 104.56 112.95 9.75 o -9 8 1 306.49 328.78 15.35 o -8 8 1 16.49 18.76 7.02 o -7 8 1 181.70 202.24 7.73 o -6 8 1 18.96 26.29 4.87 o -5 8 1 391.99 393.70 7.50 o -4 8 1 372.75 388.67 6.91 o -3 8 1 495.00 490.80 7.16 o -2 8 1 569.90 583.87 8.83 o -1 8 1 249.22 248.55 5.47 o 0 8 1 899.21 954.76 19.47 o 1 8 1 0.59 3.14 2.17 o 2 8 1 779.77 797.01 9.91 o 3 8 1 18.11 17.52 2.62 o 4 8 1 597.03 647.06 10.49 o 5 8 1 40.98 44.93 9.08 o 6 8 1 136.19 149.87 7.46 o 7 8 1 460.20 432.49 42.75 o 8 8 1 24.85 30.65 10.01 o 9 8 1 352.53 336.80 17.51 o 10 8 1 16.60 9.55 10.67 o -10 9 1 28.99 1.23 12.19 o -9 9 1 4.53 3.39 9.48 o -8 9 1 47.79 44.05 9.40 o -7 9 1 15.28 22.25 6.70 o -6 9 1 126.79 114.24 6.41 o -5 9 1 6.31 6.10 4.38 o -4 9 1 95.43 83.92 5.77 o -3 9 1 1.80 6.26 4.03 o -2 9 1 3.01 1.04 4.04 o -1 9 1 142.54 141.65 6.16 o 0 9 1 105.93 108.19 5.58 o 1 9 1 113.31 108.69 6.39 o 2 9 1 37.26 34.05 5.55 o 3 9 1 36.03 28.17 4.36 o 4 9 1 6.99 2.63 4.88 o 5 9 1 2.68 8.89 5.92 o 6 9 1 117.76 108.27 12.48 o 7 9 1 5.02 2.29 8.95 o 8 9 1 58.60 68.66 11.38 o 9 9 1 30.90 15.60 10.21 o -9 10 1 143.46 156.55 14.75 o -8 10 1 30.38 23.38 8.19 o -7 10 1 131.28 156.20 7.92 o -6 10 1 5.89 -0.16 5.45 o -5 10 1 139.22 121.30 8.58 o -4 10 1 240.16 244.32 10.55 o -3 10 1 285.75 284.30 10.75 o -2 10 1 318.68 283.13 10.45 o -1 10 1 291.59 272.88 10.35 o 0 10 1 94.01 100.92 9.01 o 1 10 1 66.16 79.08 6.66 o 2 10 1 413.96 417.23 12.52 o 3 10 1 58.37 61.90 7.41 o 4 10 1 447.40 480.55 14.67 o 5 10 1 99.96 108.88 6.57 o 6 10 1 80.42 93.34 11.04 o 7 10 1 128.06 143.57 9.44 o 8 10 1 31.14 46.63 9.00 o 9 10 1 156.11 160.89 15.16 o -8 11 1 66.76 71.12 13.84 o -7 11 1 18.02 19.89 8.85 o -6 11 1 127.16 135.91 10.51 o -5 11 1 4.54 -8.37 17.00 o -4 11 1 213.30 223.77 11.05 o -3 11 1 153.26 151.82 9.17 o -2 11 1 31.34 31.35 6.97 o -1 11 1 356.04 358.06 18.11 o 0 11 1 26.33 9.75 6.66 o 1 11 1 603.62 588.29 21.61 o 2 11 1 19.60 18.12 7.02 o 3 11 1 97.46 112.98 8.58 o 4 11 1 12.20 18.76 8.46 o 5 11 1 79.58 96.12 9.10 o 6 11 1 108.56 100.25 10.34 o 7 11 1 26.77 25.56 8.20 o 8 11 1 53.68 66.80 9.63 o -7 12 1 23.17 19.69 10.02 o -6 12 1 3.03 -10.18 10.18 o -5 12 1 7.98 9.29 8.48 o -4 12 1 0.09 10.45 8.44 o -3 12 1 39.71 26.90 8.33 o -2 12 1 99.03 86.25 8.64 o -1 12 1 10.28 24.26 7.47 o 0 12 1 36.91 35.26 7.67 o 1 12 1 12.90 13.30 7.77 o 2 12 1 38.65 27.45 9.49 o 3 12 1 32.12 28.92 8.13 o 4 12 1 10.30 10.17 8.07 o 5 12 1 1.10 9.64 9.02 o 6 12 1 2.46 -1.59 9.79 o -5 13 1 4.86 -5.83 9.53 o -4 13 1 119.15 115.71 12.48 o -3 13 1 40.29 35.76 9.19 o -2 13 1 48.23 46.63 9.11 o -1 13 1 312.44 280.50 13.23 o 0 13 1 6.70 5.82 7.72 o 1 13 1 238.96 239.32 12.22 o 2 13 1 2.13 12.82 8.91 o 3 13 1 132.28 147.61 11.20 o 4 13 1 67.12 58.19 9.74 o 5 13 1 0.82 -7.92 9.64 o -3 14 1 5.36 1.46 9.65 o -2 14 1 1.15 -8.33 9.33 o -1 14 1 61.73 66.69 10.19 o 0 14 1 32.53 41.79 10.23 o 1 14 1 7.60 -6.92 8.86 o 2 14 1 5.66 10.75 9.93 o -13 0 2 88.19 96.26 13.64 o -12 0 2 1251.00 1357.93 39.72 o -11 0 2 94.01 91.56 8.29 o -10 0 2 1406.53 1500.08 25.04 o -9 0 2 252.30 250.33 7.90 o -8 0 2 1266.22 1243.60 20.38 o -7 0 2 4317.93 4341.14 62.44 o -6 0 2 1279.47 1339.78 18.22 o -5 0 2 11006.93 11544.72 142.11 o 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