#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/83/2228343.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228343_Fobs loop_ _publ_author_name 'Fun, Hoong-Kun' 'Hemamalini, Madhukar' Nithinchandra 'Kalluraya, Balakrishna' _publ_section_title ; 2,3-Dibromo-3-(2-bromophenyl)-1-(3-phenylsydnon-4-yl)propan-1-one ; _journal_coeditor_code HB5718 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3094 _journal_volume 66 _journal_year 2010 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.591 _cell_angle_gamma 90.000 _cell_length_a 29.0105 _cell_length_b 7.2271 _cell_length_c 17.7209 _exptl_crystal_F_000 2048.00 _reflns_d_resolution_high 0.6606 _[local]_cod_data_source_file hb5718Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bk47m in C2/c (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 615.71 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 1063.54 1049.95 65.54 o 6 0 0 65169.27 65979.22 1593.04 o 8 0 0 166802.45 168555.36 3496.80 o 10 0 0 95400.49 99498.06 2064.35 o 12 0 0 1692.60 1445.36 40.68 o 14 0 0 101238.95 103178.88 1498.22 o 16 0 0 28774.44 29637.23 413.67 o 18 0 0 921.29 853.30 56.79 o 20 0 0 584.23 583.30 52.29 o 22 0 0 11283.17 10991.76 190.04 o 24 0 0 13868.29 14174.54 241.48 o 26 0 0 8271.35 8724.89 160.54 o 28 0 0 3935.49 4294.39 99.29 o 30 0 0 7958.22 8826.13 194.02 o 32 0 0 71.28 87.67 75.60 o 34 0 0 812.46 713.86 192.75 o 36 0 0 1102.20 937.80 95.61 o 38 0 0 7438.19 7547.45 336.06 o 40 0 0 557.06 470.25 115.92 o 42 0 0 18.67 6.84 116.48 o 1 1 0 22286.61 25238.96 1066.69 o 3 1 0 20893.01 22607.02 478.86 o 5 1 0 108858.36 111761.50 2696.31 o 7 1 0 73002.36 77283.09 1117.85 o 9 1 0 18.14 -6.30 9.61 o 11 1 0 16816.22 16376.19 211.42 o 13 1 0 3890.22 3544.01 47.55 o 15 1 0 21150.69 20915.38 252.32 o 17 1 0 3523.67 3197.89 61.79 o 19 1 0 30286.56 29670.23 365.88 o 21 1 0 9041.77 8857.98 115.73 o 23 1 0 2041.19 2132.74 64.80 o 25 1 0 2602.57 2713.72 92.61 o 27 1 0 1440.53 1255.53 42.29 o 29 1 0 303.38 237.65 37.85 o 31 1 0 149.57 49.37 40.50 o 33 1 0 1007.22 939.33 51.88 o 35 1 0 70.13 131.93 49.41 o 37 1 0 373.31 423.58 57.49 o 39 1 0 8.36 -29.00 84.71 o 41 1 0 59.92 20.96 71.80 o 0 2 0 66946.22 69227.43 3176.67 o 2 2 0 7055.17 7465.16 358.57 o 4 2 0 51388.88 53991.98 1028.48 o 6 2 0 6778.76 6927.64 125.11 o 8 2 0 34320.98 29990.37 3057.99 o 10 2 0 8606.41 8711.28 121.47 o 12 2 0 4126.07 4133.95 76.09 o 14 2 0 138.96 218.39 15.45 o 16 2 0 44875.01 46451.66 539.90 o 18 2 0 25193.52 24165.70 277.88 o 20 2 0 18690.70 18391.96 222.85 o 22 2 0 12013.88 11780.16 154.41 o 24 2 0 329.21 324.70 30.58 o 26 2 0 2050.95 2087.41 54.29 o 28 2 0 2886.19 2769.64 65.71 o 30 2 0 3505.39 3393.34 76.55 o 32 2 0 12.60 -29.33 42.36 o 34 2 0 218.61 130.17 45.74 o 36 2 0 727.99 774.34 55.41 o 38 2 0 2160.04 2246.99 80.21 o 40 2 0 22.93 4.10 67.04 o 42 2 0 3.01 70.37 102.93 o 1 3 0 31052.31 31272.05 620.51 o 3 3 0 42098.15 40540.51 890.55 o 5 3 0 2017.74 1860.26 44.64 o 7 3 0 5311.52 5733.29 94.09 o 9 3 0 988.43 937.37 43.73 o 11 3 0 53032.11 52461.13 650.64 o 13 3 0 1617.43 1673.91 35.48 o 15 3 0 2312.89 2102.92 67.35 o 17 3 0 120.46 135.09 26.99 o 19 3 0 14815.95 15047.85 212.71 o 21 3 0 2048.13 1993.64 54.96 o 23 3 0 821.67 803.37 34.21 o 25 3 0 78.95 48.08 30.44 o 27 3 0 15169.99 15132.46 221.91 o 29 3 0 98.97 125.17 42.20 o 31 3 0 1210.68 1244.39 73.80 o 33 3 0 621.85 637.93 52.81 o 35 3 0 4411.37 4308.27 106.23 o 37 3 0 1014.89 1045.48 64.19 o 39 3 0 280.98 214.60 62.49 o 41 3 0 1407.37 1346.98 79.74 o 0 4 0 96.84 163.64 35.37 o 2 4 0 7359.82 7619.79 176.88 o 4 4 0 553.92 685.78 34.01 o 6 4 0 2154.48 2194.18 40.61 o 8 4 0 911.71 797.47 41.13 o 10 4 0 6673.10 7059.89 127.45 o 12 4 0 1943.57 1867.24 41.57 o 14 4 0 1647.13 1610.29 40.22 o 16 4 0 2457.21 2159.77 62.38 o 18 4 0 3325.65 3571.39 69.42 o 20 4 0 2389.83 2567.91 58.99 o 22 4 0 1487.80 1342.08 58.85 o 24 4 0 473.97 578.31 46.20 o 26 4 0 69.04 -3.45 38.21 o 28 4 0 1166.03 1165.69 52.16 o 30 4 0 500.85 538.47 54.08 o 32 4 0 483.71 425.42 56.98 o 34 4 0 65.23 104.58 56.34 o 36 4 0 712.41 694.54 63.64 o 38 4 0 157.68 199.19 65.39 o 1 5 0 19245.67 19676.00 397.00 o 3 5 0 7161.71 7032.81 232.33 o 5 5 0 989.23 1124.45 46.86 o 7 5 0 816.78 878.72 24.18 o 9 5 0 7880.95 7852.89 131.85 o 11 5 0 3862.21 3901.39 84.49 o 13 5 0 2047.93 1864.00 50.47 o 15 5 0 754.54 803.80 35.48 o 17 5 0 5103.74 4941.82 93.74 o 19 5 0 1044.05 920.03 54.26 o 21 5 0 288.87 208.56 33.25 o 23 5 0 1549.30 1333.38 47.21 o 25 5 0 4393.56 4360.96 92.77 o 27 5 0 4323.08 4457.00 92.80 o 29 5 0 19.89 2.53 44.84 o 31 5 0 2879.39 2778.41 79.31 o 33 5 0 5.67 -54.69 54.69 o 35 5 0 1343.21 1242.32 73.66 o 37 5 0 84.34 117.01 65.53 o 0 6 0 1.37 -34.22 34.22 o 2 6 0 7468.19 7444.93 162.93 o 4 6 0 5094.72 4784.70 115.15 o 6 6 0 2122.99 2028.94 72.46 o 8 6 0 334.71 405.71 32.77 o 10 6 0 724.21 574.88 31.65 o 12 6 0 64.44 37.07 30.97 o 14 6 0 1926.57 1933.93 50.96 o 16 6 0 4400.06 4689.19 90.54 o 18 6 0 133.73 67.60 37.01 o 20 6 0 2594.13 2637.52 72.35 o 22 6 0 2796.00 2975.45 80.02 o 24 6 0 504.06 421.76 53.09 o 26 6 0 67.12 137.42 48.36 o 28 6 0 53.17 14.54 41.60 o 30 6 0 712.68 649.61 50.71 o 32 6 0 285.60 323.07 53.37 o 34 6 0 1.18 21.27 59.56 o 1 7 0 348.67 415.06 39.56 o 3 7 0 3461.38 3411.02 130.71 o 5 7 0 1542.06 1535.97 66.69 o 7 7 0 472.57 449.45 47.17 o 9 7 0 4928.09 5039.36 129.95 o 11 7 0 1728.22 1655.52 59.62 o 13 7 0 23.90 -9.13 32.37 o 15 7 0 1278.29 1338.52 54.53 o 17 7 0 5364.70 5524.01 104.95 o 19 7 0 2267.16 2296.54 68.56 o 21 7 0 3219.93 3235.58 86.33 o 23 7 0 2700.63 2659.93 79.64 o 25 7 0 730.02 700.03 60.44 o 27 7 0 42.17 25.88 60.93 o 29 7 0 116.46 55.33 69.59 o 31 7 0 1348.32 1340.95 76.93 o 0 8 0 11762.43 12045.03 572.71 o 2 8 0 7531.23 8180.58 412.03 o 4 8 0 2735.32 2806.95 109.54 o 6 8 0 51.86 33.69 52.98 o 8 8 0 6.01 76.73 56.05 o 10 8 0 2262.26 2395.16 83.43 o 12 8 0 2642.90 2689.48 82.01 o 14 8 0 147.40 157.29 39.78 o 16 8 0 14.68 39.47 44.89 o 18 8 0 151.21 150.42 41.43 o 20 8 0 18.07 17.68 48.35 o 22 8 0 98.35 -5.04 53.19 o 24 8 0 284.78 332.56 66.33 o 26 8 0 324.37 235.56 72.19 o 28 8 0 1037.05 1063.05 81.92 o 1 9 0 694.89 571.94 79.15 o 3 9 0 553.50 583.75 87.57 o 5 9 0 1246.90 1245.95 118.83 o 7 9 0 818.99 820.09 101.64 o 9 9 0 55.63 41.15 69.28 o 11 9 0 47.64 105.87 75.06 o 13 9 0 672.22 755.18 89.95 o 15 9 0 148.01 137.37 45.79 o 17 9 0 253.56 291.39 54.75 o 19 9 0 624.91 670.31 79.65 o 21 9 0 185.16 265.58 80.64 o 23 9 0 23.55 26.99 81.32 o 0 10 0 245.25 268.86 80.74 o 2 10 0 179.86 251.33 65.40 o 4 10 0 235.31 183.43 55.14 o 6 10 0 18.54 -2.10 59.14 o 8 10 0 181.28 24.23 86.75 o 10 10 0 198.01 211.61 94.70 o 12 10 0 96.21 115.04 98.95 o 14 10 0 430.66 350.20 100.27 o 16 10 0 657.38 730.30 78.43 o -41 1 1 856.77 792.55 77.30 o -39 1 1 3408.14 3159.07 112.88 o -37 1 1 16.92 64.97 54.69 o -35 1 1 1144.11 1056.27 58.21 o -33 1 1 23.56 33.33 43.43 o -31 1 1 9851.78 9957.70 163.03 o -29 1 1 1699.24 1701.96 51.63 o -27 1 1 7021.49 6447.11 103.31 o -25 1 1 2745.40 2805.17 60.87 o -23 1 1 16020.87 15819.92 188.55 o -21 1 1 2848.95 2861.84 52.07 o -19 1 1 22928.81 22388.90 278.64 o -17 1 1 44231.01 43987.49 566.30 o -15 1 1 5541.03 4850.16 68.68 o -13 1 1 51.80 26.58 9.49 o -11 1 1 1807.05 1652.91 46.45 o -9 1 1 108999.58 109104.01 1860.38 o -7 1 1 9301.01 9742.90 157.64 o -5 1 1 3046.62 3468.33 75.43 o -3 1 1 47994.92 49236.80 1059.50 o -1 1 1 91934.45 95799.04 2867.57 o 1 1 1 13639.21 15004.76 366.88 o 3 1 1 32903.91 36436.39 771.62 o 5 1 1 1004.45 1104.59 43.90 o 7 1 1 321699.03 335634.34 4855.55 o 9 1 1 19336.51 20650.65 276.59 o 11 1 1 2470.25 2373.28 33.78 o 13 1 1 6411.15 6127.21 78.88 o 15 1 1 33612.12 32015.77 351.00 o 17 1 1 16213.09 16795.10 188.48 o 19 1 1 12401.27 12393.29 159.55 o 21 1 1 23912.04 24184.89 290.18 o 23 1 1 6434.80 6347.63 88.24 o 25 1 1 2214.03 2116.78 49.06 o 27 1 1 2507.48 2439.64 59.98 o 29 1 1 11016.00 10745.46 171.68 o 31 1 1 473.45 475.12 43.91 o 33 1 1 132.37 114.28 47.06 o 35 1 1 1945.81 1976.35 73.60 o 37 1 1 4302.40 4422.39 133.62 o 39 1 1 354.02 422.24 73.04 o 41 1 1 17.93 23.09 70.93 o -42 2 1 410.63 463.03 92.89 o -40 2 1 187.42 218.99 69.44 o -38 2 1 1505.19 1564.54 67.94 o -36 2 1 1723.89 1726.17 65.33 o -34 2 1 283.09 390.90 49.99 o -32 2 1 879.42 870.05 49.04 o -30 2 1 784.55 876.82 45.37 o -28 2 1 4222.28 4531.62 92.81 o -26 2 1 125.32 171.90 35.28 o -24 2 1 914.73 930.38 38.17 o -22 2 1 84.33 8.13 24.79 o -20 2 1 4668.39 4075.64 65.25 o -18 2 1 6841.82 6351.47 82.94 o -16 2 1 101.01 93.16 16.85 o -14 2 1 12717.63 12516.42 157.16 o -12 2 1 49935.57 48841.66 631.67 o -10 2 1 530.86 530.10 20.02 o -8 2 1 59642.77 63337.57 1564.33 o -6 2 1 16673.30 16961.75 299.06 o -4 2 1 87808.84 89898.29 1917.35 o -2 2 1 1247.67 1514.09 74.30 o 0 2 1 69436.46 70517.19 2289.41 o 2 2 1 157367.83 162346.27 5048.25 o 4 2 1 9986.35 10582.10 205.00 o 6 2 1 33219.17 34718.08 526.22 o 8 2 1 160.78 167.24 11.31 o 10 2 1 21366.21 21337.69 260.80 o 12 2 1 12396.40 12535.99 158.71 o 14 2 1 593.63 672.03 26.97 o 16 2 1 35.29 32.41 15.99 o 18 2 1 45743.96 45583.53 498.15 o 20 2 1 4079.35 4060.87 64.36 o 22 2 1 370.17 342.33 28.15 o 24 2 1 322.41 344.85 30.12 o 26 2 1 21338.11 22018.26 306.25 o 28 2 1 2412.84 2594.07 64.00 o 30 2 1 378.10 422.50 43.15 o 32 2 1 2078.13 2151.04 63.67 o 34 2 1 3264.68 3069.69 79.68 o 36 2 1 821.24 695.72 54.28 o 38 2 1 370.57 360.30 59.72 o 40 2 1 931.65 861.30 83.85 o -41 3 1 3.48 94.14 66.51 o -39 3 1 933.67 1005.52 88.31 o -37 3 1 272.78 248.01 69.80 o -35 3 1 3.27 -51.50 51.50 o -33 3 1 997.63 907.61 55.26 o -31 3 1 1448.78 1523.54 61.24 o -29 3 1 426.23 426.96 45.40 o -27 3 1 330.83 259.80 39.68 o -25 3 1 1918.84 1807.92 49.93 o -23 3 1 2899.22 2801.19 80.93 o -21 3 1 905.83 784.07 38.07 o -19 3 1 2655.96 2565.75 79.87 o -17 3 1 23.09 33.21 21.12 o -15 3 1 19630.25 20489.13 314.15 o -13 3 1 45302.61 47432.46 674.79 o -11 3 1 24564.36 24492.69 291.30 o -9 3 1 54520.91 57537.95 1167.76 o -7 3 1 3398.61 3153.14 66.61 o -5 3 1 32319.98 34679.80 672.51 o -3 3 1 26388.18 27062.50 690.68 o -1 3 1 24615.95 26039.54 1146.26 o 1 3 1 36711.41 37424.63 949.14 o 3 3 1 41329.13 41139.91 816.18 o 5 3 1 5675.72 5615.43 86.42 o 7 3 1 4138.40 4381.06 91.97 o 9 3 1 48.34 48.87 11.40 o 11 3 1 3104.25 3431.03 66.76 o 13 3 1 14663.85 14753.28 195.20 o 15 3 1 536.65 536.92 29.69 o 17 3 1 2.71 3.29 11.40 o 19 3 1 2360.31 2229.58 85.82 o 21 3 1 10215.77 10514.71 157.87 o 23 3 1 1391.61 1374.80 41.18 o 25 3 1 1881.22 1875.62 93.85 o 27 3 1 11738.84 11792.51 203.88 o 29 3 1 19.51 65.10 42.98 o 31 3 1 121.21 206.85 46.21 o 33 3 1 64.68 99.30 48.13 o 35 3 1 3004.76 2959.72 134.51 o 37 3 1 85.04 86.90 55.79 o 39 3 1 3.72 107.45 71.71 o -40 4 1 389.47 436.99 86.08 o -38 4 1 225.55 251.42 66.46 o -36 4 1 488.78 492.13 71.40 o -34 4 1 2311.59 2196.70 100.91 o -32 4 1 1495.87 1359.26 107.69 o -30 4 1 1109.37 1154.36 61.05 o -28 4 1 14115.44 13780.88 205.85 o -26 4 1 2.19 6.04 38.05 o -24 4 1 2119.09 2114.15 56.99 o -22 4 1 2500.28 2444.82 62.17 o -20 4 1 33391.75 33986.68 462.99 o -18 4 1 13568.19 13467.57 192.29 o -16 4 1 16018.42 15928.74 237.08 o -14 4 1 2988.86 2792.65 108.98 o -12 4 1 1376.14 1485.70 46.11 o -10 4 1 0.08 40.40 16.60 o -8 4 1 4759.30 4991.64 89.01 o -6 4 1 4653.10 4997.90 121.46 o -4 4 1 26370.73 27969.34 503.22 o -2 4 1 138.03 242.31 34.24 o 0 4 1 1498.57 1791.94 90.45 o 2 4 1 3789.21 4104.97 92.10 o 4 4 1 50964.38 50680.53 733.07 o 6 4 1 32189.77 32391.68 421.97 o 8 4 1 65729.00 66389.29 954.44 o 10 4 1 19608.86 17353.20 779.63 o 12 4 1 1098.34 1048.25 51.15 o 14 4 1 1605.29 1555.04 42.88 o 16 4 1 14022.26 14165.29 199.44 o 18 4 1 29484.63 28824.23 393.65 o 20 4 1 592.99 659.29 49.22 o 22 4 1 11804.50 11713.32 174.56 o 24 4 1 1071.75 1010.12 44.47 o 26 4 1 1937.37 1979.51 72.72 o 28 4 1 25.03 2.38 42.37 o 30 4 1 757.45 746.86 56.68 o 32 4 1 70.15 97.22 53.09 o 34 4 1 3245.94 3360.44 96.01 o 36 4 1 17.56 25.14 58.37 o 38 4 1 1995.78 2141.92 93.51 o -37 5 1 292.40 196.40 65.93 o -35 5 1 296.51 252.93 63.44 o -33 5 1 6.79 -55.19 55.19 o -31 5 1 60.56 -44.58 50.60 o -29 5 1 623.89 628.60 54.73 o -27 5 1 12.35 40.26 40.61 o -25 5 1 96.34 83.62 38.31 o -23 5 1 551.45 654.82 39.56 o -21 5 1 3360.41 3349.58 71.21 o -19 5 1 638.09 554.99 33.14 o -17 5 1 1550.95 1574.95 47.16 o -15 5 1 13088.63 12943.59 210.79 o -13 5 1 2399.31 2251.37 56.69 o -11 5 1 8309.17 8338.71 137.51 o -9 5 1 20887.32 20774.96 326.59 o -7 5 1 42.02 95.75 20.17 o -5 5 1 5116.39 5359.02 97.64 o -3 5 1 4536.56 4231.51 99.89 o -1 5 1 41665.96 42173.50 836.32 o 1 5 1 6098.38 6028.09 131.93 o 3 5 1 4860.58 4816.27 110.41 o 5 5 1 19033.95 19292.91 343.33 o 7 5 1 6240.13 6455.01 135.28 o 9 5 1 12030.06 11417.53 173.40 o 11 5 1 981.48 947.85 35.28 o 13 5 1 1297.93 1347.68 38.70 o 15 5 1 165.36 208.12 30.69 o 17 5 1 4048.64 4193.65 89.83 o 19 5 1 228.54 159.16 32.29 o 21 5 1 39.91 42.60 32.92 o 23 5 1 5023.53 4937.86 94.23 o 25 5 1 72.33 67.70 38.89 o 27 5 1 20.95 22.68 41.73 o 29 5 1 2227.32 2245.21 66.86 o 31 5 1 498.27 487.79 57.59 o 33 5 1 16.88 87.67 56.60 o 35 5 1 24.34 -27.47 61.69 o 37 5 1 797.59 801.31 72.78 o -36 6 1 757.41 822.21 155.96 o -34 6 1 299.64 221.56 62.01 o -32 6 1 508.55 488.36 54.35 o -30 6 1 6.89 -43.74 44.47 o -28 6 1 1254.99 1321.03 56.67 o -26 6 1 1288.89 1242.32 64.15 o -24 6 1 3673.25 3589.96 92.15 o -22 6 1 6.88 -26.37 45.17 o -20 6 1 14.35 -28.53 44.50 o -18 6 1 2674.45 2801.88 68.55 o -16 6 1 6362.60 6396.19 120.26 o -14 6 1 7290.99 7201.39 127.48 o -12 6 1 1617.80 1565.89 50.06 o -10 6 1 13029.24 13528.57 218.32 o -8 6 1 2414.48 2482.43 81.13 o -6 6 1 613.68 691.90 42.90 o -4 6 1 896.44 1004.42 44.95 o -2 6 1 10211.44 10905.40 229.37 o 0 6 1 24011.64 24552.39 446.50 o 2 6 1 4188.36 4214.46 125.94 o 4 6 1 7109.89 7282.63 138.71 o 6 6 1 2141.09 2051.57 68.71 o 8 6 1 4884.85 4939.77 101.40 o 10 6 1 1664.66 1638.50 73.40 o 12 6 1 7.38 12.30 29.57 o 14 6 1 60.68 80.64 30.51 o 16 6 1 4788.90 4621.93 90.18 o 18 6 1 1240.95 1320.39 51.21 o 20 6 1 269.22 242.73 44.09 o 22 6 1 224.50 182.22 47.67 o 24 6 1 3497.52 3217.25 96.23 o 26 6 1 2095.38 1992.58 66.34 o 28 6 1 974.84 841.46 57.90 o 30 6 1 1322.82 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