#------------------------------------------------------------------------------ #$Date: 2011-05-17 10:53:27 +0300 (Tue, 17 May 2011) $ #$Revision: 19531 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2229720.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_2229720_Fobs loop_ _publ_author_name 'Fun, Hoong-Kun' 'Hemamalini, Madhukar' Nithinchandra 'Kalluraya, Balakrishna' _publ_section_title ; 2,3-Dibromo-3-(4-bromophenyl)-1-[3-(4-methoxyphenyl)sydnon-4-yl]propan-1-one ; _journal_coeditor_code IS2691 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o951 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 108.848 _cell_angle_gamma 90.000 _cell_length_a 7.8024 _cell_length_b 24.0261 _cell_length_c 10.8211 _exptl_crystal_F_000 1088.00 _reflns_d_resolution_high 0.6998 _[local]_cod_data_source_file is2691Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bk89_0m in P2(1)/n (RT)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 406.31 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 25878.80 25209.49 1072.47 o 4 0 0 3483.64 3468.48 83.12 o 6 0 0 100.53 161.04 21.08 o 8 0 0 86.71 115.58 47.08 o 10 0 0 112.09 182.31 60.22 o 1 1 0 11985.15 11796.81 170.17 o 2 1 0 59747.68 51779.88 1126.01 o 3 1 0 18685.53 18522.00 313.14 o 4 1 0 8177.28 8087.31 124.30 o 5 1 0 388.19 329.94 15.78 o 6 1 0 501.68 513.59 16.59 o 7 1 0 82.38 64.76 11.17 o 8 1 0 504.29 464.66 44.53 o 9 1 0 10.56 -16.92 35.81 o 10 1 0 1.60 -6.96 38.96 o 0 2 0 11767.72 10861.56 248.68 o 1 2 0 128.90 140.79 7.95 o 2 2 0 20571.60 19664.05 393.61 o 3 2 0 3004.33 3047.47 58.92 o 4 2 0 567.96 484.59 17.57 o 5 2 0 1613.52 1575.85 28.34 o 6 2 0 8.23 4.63 9.98 o 7 2 0 76.00 55.18 10.78 o 8 2 0 16.30 -22.11 22.11 o 9 2 0 14.24 8.09 36.62 o 10 2 0 27.76 56.26 40.29 o 1 3 0 15049.78 14946.70 170.13 o 2 3 0 1734.06 1825.07 30.61 o 3 3 0 0.90 17.22 9.99 o 4 3 0 2092.23 1837.37 36.93 o 5 3 0 279.35 261.21 12.42 o 6 3 0 1604.01 1487.05 31.62 o 7 3 0 129.67 111.05 12.42 o 8 3 0 0.53 4.33 21.70 o 9 3 0 4.06 -16.74 34.74 o 10 3 0 3.62 -58.52 71.79 o 0 4 0 38934.00 34388.77 479.03 o 1 4 0 2627.86 2721.63 35.39 o 2 4 0 8520.86 8438.47 96.69 o 3 4 0 7.51 13.50 5.81 o 4 4 0 79.50 76.99 8.89 o 5 4 0 59.12 52.51 9.50 o 6 4 0 243.50 264.88 15.46 o 7 4 0 157.36 154.50 12.35 o 8 4 0 104.66 95.82 28.62 o 9 4 0 2.86 -39.45 39.45 o 10 4 0 36.31 66.56 40.54 o 1 5 0 6901.39 6983.41 76.97 o 2 5 0 15500.54 15885.35 180.39 o 3 5 0 6083.46 6195.18 79.31 o 4 5 0 3433.35 3421.61 58.83 o 5 5 0 416.78 454.89 18.57 o 6 5 0 1055.33 1097.79 30.27 o 7 5 0 1575.87 1485.11 48.41 o 8 5 0 400.71 458.16 47.41 o 9 5 0 5.73 37.21 35.10 o 10 5 0 11.20 63.95 40.43 o 0 6 0 406.86 361.30 13.19 o 1 6 0 12764.18 12996.79 135.19 o 2 6 0 6133.90 5950.38 65.47 o 3 6 0 96.76 81.99 6.37 o 4 6 0 5609.81 5532.16 80.89 o 5 6 0 4746.34 4906.74 74.42 o 6 6 0 31.88 33.55 12.11 o 7 6 0 227.73 217.70 24.58 o 8 6 0 30.39 14.46 19.15 o 9 6 0 37.24 0.19 34.26 o 10 6 0 11.42 48.67 38.17 o 1 7 0 54.81 66.37 4.41 o 2 7 0 9809.42 9660.34 106.70 o 3 7 0 2026.46 2055.02 28.16 o 4 7 0 5231.27 5371.58 78.83 o 5 7 0 20.31 22.89 10.68 o 6 7 0 1451.98 1388.97 28.33 o 7 7 0 102.10 103.25 14.98 o 8 7 0 0.75 13.58 21.47 o 9 7 0 15.11 20.52 33.98 o 10 7 0 15.55 0.18 76.67 o 0 8 0 3157.62 3425.63 47.39 o 1 8 0 8464.21 8739.37 80.35 o 2 8 0 3464.67 3381.74 39.99 o 3 8 0 37.75 25.86 5.63 o 4 8 0 3858.33 3667.53 51.35 o 5 8 0 1016.00 991.59 23.88 o 6 8 0 819.29 838.41 22.07 o 7 8 0 33.42 48.38 17.28 o 8 8 0 348.77 365.87 25.54 o 9 8 0 42.28 11.53 34.32 o 10 8 0 1.14 -29.60 29.60 o 1 9 0 10678.35 10774.53 98.71 o 2 9 0 1335.00 1408.89 19.23 o 3 9 0 6908.89 7178.30 79.92 o 4 9 0 975.31 996.74 19.84 o 5 9 0 550.45 500.77 22.70 o 6 9 0 964.12 976.66 23.61 o 7 9 0 5.92 11.43 12.56 o 8 9 0 83.11 89.01 18.76 o 9 9 0 43.17 62.49 29.08 o 10 9 0 15.76 -37.00 39.34 o 0 10 0 11555.18 11568.34 138.93 o 1 10 0 835.06 799.67 11.75 o 2 10 0 4872.40 5050.46 58.01 o 3 10 0 1671.36 1705.20 25.06 o 4 10 0 0.98 4.33 6.51 o 5 10 0 32.61 31.46 5.87 o 6 10 0 64.64 55.80 12.05 o 7 10 0 1.83 1.02 12.69 o 8 10 0 153.06 160.09 20.41 o 9 10 0 12.70 -1.03 26.84 o 10 10 0 8.56 -38.77 38.77 o 1 11 0 2024.91 2521.74 26.54 o 2 11 0 770.50 849.26 12.14 o 3 11 0 110.22 111.25 7.10 o 4 11 0 1933.51 1913.03 49.60 o 5 11 0 180.94 182.04 10.27 o 6 11 0 1150.17 1213.48 28.26 o 7 11 0 17.28 7.92 14.12 o 8 11 0 25.87 43.95 18.87 o 9 11 0 6.43 6.32 36.65 o 0 12 0 1064.55 1266.55 20.60 o 1 12 0 4951.53 5008.69 51.77 o 2 12 0 4457.26 4340.08 43.73 o 3 12 0 1381.61 1476.76 22.00 o 4 12 0 3463.81 3467.96 57.22 o 5 12 0 345.75 368.80 14.68 o 6 12 0 679.17 630.56 22.36 o 7 12 0 10.49 16.36 16.15 o 8 12 0 83.76 75.80 28.34 o 9 12 0 0.10 37.21 37.25 o 1 13 0 10646.88 10383.19 102.14 o 2 13 0 7160.20 7758.90 75.34 o 3 13 0 8361.84 8514.02 91.65 o 4 13 0 1050.90 1006.01 20.13 o 5 13 0 191.12 195.86 26.07 o 6 13 0 260.64 335.84 24.74 o 7 13 0 15.53 23.46 21.10 o 8 13 0 24.99 3.57 54.98 o 9 13 0 6.77 -0.88 47.49 o 0 14 0 31945.53 31654.89 374.07 o 1 14 0 1813.76 1722.09 22.44 o 2 14 0 558.91 538.40 10.14 o 3 14 0 3493.88 3484.47 50.82 o 4 14 0 3223.78 3162.08 44.36 o 5 14 0 283.89 292.69 17.41 o 6 14 0 13.90 44.67 20.74 o 7 14 0 31.55 36.76 26.40 o 8 14 0 1.16 22.18 34.46 o 9 14 0 0.44 27.43 38.40 o 1 15 0 12.23 17.28 6.40 o 2 15 0 13623.06 13581.85 137.02 o 3 15 0 2380.48 2324.17 34.66 o 4 15 0 2007.64 1927.24 62.17 o 5 15 0 67.00 95.47 14.52 o 6 15 0 1.13 24.26 20.65 o 7 15 0 112.17 179.55 28.63 o 8 15 0 65.26 66.80 36.63 o 9 15 0 13.80 35.47 38.81 o 0 16 0 4110.23 3950.23 56.88 o 1 16 0 3234.10 3397.07 38.53 o 2 16 0 2201.48 2180.23 27.97 o 3 16 0 314.45 278.37 17.97 o 4 16 0 118.04 127.90 14.36 o 5 16 0 663.98 726.80 29.07 o 6 16 0 307.54 265.37 33.90 o 7 16 0 8.63 -15.78 25.96 o 8 16 0 109.28 119.52 37.61 o 9 16 0 7.14 54.54 38.51 o 1 17 0 133.51 137.63 9.68 o 2 17 0 410.58 403.10 19.26 o 3 17 0 12.74 15.89 10.07 o 4 17 0 4053.70 4042.02 76.31 o 5 17 0 40.75 21.82 22.60 o 6 17 0 1009.75 999.85 42.03 o 7 17 0 1.81 -14.12 26.53 o 8 17 0 3.13 15.19 36.79 o 9 17 0 0.20 18.19 40.46 o 0 18 0 6370.47 6466.84 100.54 o 1 18 0 7.97 27.72 9.49 o 2 18 0 1577.31 1572.75 50.65 o 3 18 0 113.23 88.01 15.40 o 4 18 0 28.18 34.48 16.17 o 5 18 0 20.76 54.61 18.90 o 6 18 0 58.38 31.55 32.81 o 7 18 0 42.47 -3.10 27.02 o 8 18 0 16.47 18.13 36.96 o 1 19 0 101.98 142.72 23.38 o 2 19 0 1076.52 1042.14 29.53 o 3 19 0 3038.14 3077.17 56.78 o 4 19 0 73.47 91.28 18.59 o 5 19 0 95.73 102.61 20.18 o 6 19 0 15.95 37.15 29.76 o 7 19 0 33.25 52.99 27.08 o 8 19 0 26.41 52.99 38.05 o 0 20 0 844.67 798.83 27.93 o 1 20 0 4725.93 4628.20 88.46 o 2 20 0 501.64 470.35 29.99 o 3 20 0 417.77 434.16 29.69 o 4 20 0 20.49 34.64 19.93 o 5 20 0 1211.19 1392.55 42.68 o 6 20 0 15.91 32.82 29.19 o 7 20 0 0.43 2.14 63.38 o 8 20 0 4.95 51.12 39.58 o 1 21 0 939.01 917.39 34.77 o 2 21 0 2716.12 2733.63 70.31 o 3 21 0 1645.59 1725.51 80.75 o 4 21 0 1039.06 973.47 40.80 o 5 21 0 265.97 272.66 35.51 o 6 21 0 365.77 349.41 32.21 o 7 21 0 24.73 69.52 36.44 o 8 21 0 32.38 25.00 38.71 o 0 22 0 2616.77 2522.87 100.86 o 1 22 0 1059.73 1148.74 55.43 o 2 22 0 794.73 830.17 39.78 o 3 22 0 81.70 66.15 23.67 o 4 22 0 1283.84 1366.58 68.17 o 5 22 0 101.69 49.07 24.31 o 6 22 0 94.03 114.92 28.08 o 7 22 0 7.57 36.25 36.74 o 8 22 0 35.77 -32.07 38.53 o 1 23 0 1009.66 1154.88 49.91 o 2 23 0 4.58 17.25 23.40 o 3 23 0 410.79 419.75 33.03 o 4 23 0 1.05 -11.60 29.59 o 5 23 0 7.98 -23.31 45.01 o 6 23 0 64.72 48.93 34.16 o 7 23 0 49.68 48.84 37.41 o 0 24 0 388.19 373.41 36.87 o 1 24 0 4.89 53.93 19.79 o 2 24 0 6.61 43.35 24.24 o 3 24 0 266.20 241.08 29.84 o 4 24 0 3.42 -32.98 32.98 o 5 24 0 26.93 75.34 50.64 o 6 24 0 35.48 14.23 50.92 o 7 24 0 0.27 27.01 55.42 o 1 25 0 0.72 -0.85 24.64 o 2 25 0 89.89 101.22 26.20 o 3 25 0 343.63 318.41 32.18 o 4 25 0 293.02 246.56 55.62 o 5 25 0 18.33 -0.42 49.88 o 6 25 0 52.26 31.09 52.82 o 7 25 0 32.62 45.16 57.40 o 0 26 0 669.03 595.15 43.97 o 1 26 0 434.41 469.69 33.36 o 2 26 0 375.47 386.64 33.51 o 3 26 0 59.40 84.02 27.93 o 4 26 0 761.10 805.35 75.77 o 5 26 0 27.36 16.48 47.62 o 6 26 0 26.66 81.09 56.27 o 1 27 0 1798.52 1791.57 103.96 o 2 27 0 149.84 197.81 29.83 o 3 27 0 540.59 512.18 38.05 o 4 27 0 91.53 86.90 53.24 o 5 27 0 154.34 212.59 60.02 o 6 27 0 68.68 151.38 61.01 o 0 28 0 4501.80 4876.36 198.39 o 1 28 0 555.09 536.30 35.86 o 2 28 0 15.82 -2.57 26.58 o 3 28 0 166.12 118.67 37.47 o 4 28 0 196.51 224.84 60.27 o 5 28 0 99.95 58.03 52.13 o 6 28 0 4.00 69.09 58.01 o 1 29 0 14.77 14.16 28.44 o 2 29 0 1850.16 1905.99 132.36 o 3 29 0 49.37 83.02 38.35 o 4 29 0 13.80 5.47 54.80 o 5 29 0 11.92 -4.00 57.03 o 0 30 0 566.48 594.42 118.56 o 1 30 0 51.09 55.94 28.01 o 2 30 0 559.82 604.34 40.40 o 3 30 0 0.11 -31.58 47.01 o 4 30 0 6.09 40.79 55.96 o 5 30 0 61.12 65.64 59.04 o 1 31 0 7.04 1.42 29.57 o 2 31 0 33.04 57.64 30.16 o 3 31 0 16.77 -13.46 53.41 o 4 31 0 144.09 166.31 62.05 o 0 32 0 912.51 948.09 80.81 o 1 32 0 15.93 -11.12 29.08 o 2 32 0 138.21 139.22 33.38 o 3 32 0 49.65 113.09 58.13 o 1 33 0 0.07 2.62 29.77 o 2 33 0 661.44 630.39 54.31 o 0 34 0 315.73 331.99 62.41 o 1 34 0 209.72 250.13 34.86 o -9 0 1 14.39 25.74 49.51 o -7 0 1 1264.99 1167.24 49.35 o -5 0 1 7408.60 7306.18 287.72 o -3 0 1 4676.97 4453.43 145.46 o -1 0 1 10.36 -3.76 10.15 o 1 0 1 57557.80 44185.62 1401.88 o 3 0 1 6112.49 5871.03 106.74 o 5 0 1 4931.60 4689.10 91.36 o 7 0 1 36.89 11.13 23.29 o 9 0 1 20.15 3.69 52.68 o -10 1 1 8.51 -11.27 50.81 o -9 1 1 73.30 59.86 35.02 o -8 1 1 9.33 12.67 15.72 o -7 1 1 214.17 221.42 20.51 o -6 1 1 459.13 467.07 28.31 o -5 1 1 4658.25 4693.79 111.82 o -4 1 1 443.74 385.98 24.35 o -3 1 1 5061.20 4805.49 109.57 o -2 1 1 10811.45 10011.60 210.97 o -1 1 1 969.86 1039.60 25.23 o 0 1 1 2733.43 2955.41 27.77 o 1 1 1 25540.13 22992.35 317.21 o 2 1 1 3258.86 3376.17 40.52 o 3 1 1 12229.70 11826.51 135.70 o 4 1 1 2823.61 2769.08 40.09 o 5 1 1 538.85 546.40 17.49 o 6 1 1 47.32 32.97 10.99 o 7 1 1 511.61 426.65 23.87 o 8 1 1 56.70 20.81 33.75 o 9 1 1 20.46 17.07 37.18 o 10 1 1 0.25 -26.88 39.74 o -10 2 1 0.93 -26.61 37.97 o -9 2 1 26.62 43.30 35.72 o -8 2 1 3.88 7.85 15.48 o -7 2 1 275.26 291.02 20.64 o -6 2 1 233.68 206.77 18.59 o -5 2 1 413.23 439.81 33.65 o -4 2 1 3877.80 4144.89 79.90 o -3 2 1 2531.44 2684.24 52.73 o -2 2 1 3997.51 3765.14 84.29 o -1 2 1 842.51 868.48 24.71 o 0 2 1 495.28 487.58 6.17 o 1 2 1 14429.43 14217.05 135.62 o 2 2 1 5583.57 5566.84 60.55 o 3 2 1 437.10 416.69 9.86 o 4 2 1 76.75 63.82 7.84 o 5 2 1 107.11 116.96 10.89 o 6 2 1 979.32 943.89 22.61 o 7 2 1 182.26 225.81 20.48 o 8 2 1 58.56 9.62 31.85 o 9 2 1 6.64 -20.04 36.96 o 10 2 1 0.38 -38.24 39.28 o -10 3 1 7.36 46.86 51.65 o -9 3 1 46.45 29.35 29.56 o -8 3 1 43.30 72.76 17.53 o -7 3 1 98.63 121.99 13.70 o -6 3 1 549.47 524.68 33.49 o -5 3 1 58.01 70.29 14.11 o -4 3 1 55.81 75.97 11.34 o -3 3 1 1546.74 1397.99 41.99 o -2 3 1 169.48 148.17 22.46 o -1 3 1 7934.31 7849.57 97.72 o 0 3 1 286.71 308.47 5.08 o 1 3 1 3493.23 3417.17 30.44 o 2 3 1 115.58 140.66 6.89 o 3 3 1 342.64 395.68 14.19 o 4 3 1 1283.72 1407.28 22.46 o 5 3 1 16.30 24.91 8.19 o 6 3 1 0.37 -4.66 10.25 o 7 3 1 2.45 -15.82 15.82 o 8 3 1 44.34 53.25 48.93 o 9 3 1 52.28 61.57 63.47 o 10 3 1 23.64 13.12 40.82 o -10 4 1 1.66 31.45 38.04 o -9 4 1 78.41 83.58 29.21 o -8 4 1 116.61 89.55 20.74 o -7 4 1 597.43 657.21 21.39 o -6 4 1 774.80 803.80 43.31 o -5 4 1 1855.69 1698.47 42.03 o -4 4 1 127.61 105.32 17.01 o -3 4 1 240.85 291.27 13.85 o -2 4 1 73.33 75.28 5.98 o -1 4 1 885.82 919.86 11.76 o 0 4 1 1238.24 1139.76 13.77 o 1 4 1 94.34 82.40 4.19 o 2 4 1 31.36 25.96 3.52 o 3 4 1 8255.58 8192.98 113.39 o 4 4 1 537.20 566.00 15.52 o 5 4 1 2850.53 2786.38 39.46 o 6 4 1 3.97 9.39 10.04 o 7 4 1 155.35 157.46 19.48 o 8 4 1 74.63 58.40 33.86 o 9 4 1 11.91 -21.83 35.99 o 10 4 1 0.09 26.75 41.95 o -10 5 1 0.41 11.79 37.20 o -9 5 1 29.66 18.75 23.82 o -8 5 1 0.06 -6.04 21.65 o -7 5 1 897.82 731.99 28.69 o -6 5 1 88.28 114.68 15.78 o -5 5 1 741.75 718.55 27.23 o -4 5 1 1968.73 1954.51 43.53 o -3 5 1 8471.09 7820.44 121.02 o -2 5 1 5936.98 6121.22 77.37 o -1 5 1 2368.30 2306.28 28.45 o 0 5 1 3199.67 3262.43 35.47 o 1 5 1 17753.85 17265.35 153.40 o 2 5 1 11095.72 11429.39 112.21 o 3 5 1 2408.14 2235.38 36.13 o 4 5 1 512.51 445.73 21.44 o 5 5 1 782.34 721.97 20.75 o 6 5 1 325.17 278.35 13.27 o 7 5 1 5.78 20.96 16.10 o 8 5 1 74.79 112.18 34.33 o 9 5 1 40.73 36.49 36.96 o 10 5 1 4.35 -39.37 39.37 o -10 6 1 41.00 20.66 43.20 o -9 6 1 7.40 12.12 24.28 o -8 6 1 71.69 65.21 19.43 o -7 6 1 858.76 953.97 33.71 o -6 6 1 0.71 -9.92 9.92 o 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