#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/97/2229715.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_2229715_Fobs loop_ _publ_author_name 'Fun, Hoong-Kun' 'Hemamalini, Madhukar' Nithinchandra 'Kalluraya, Balakrishna' _publ_section_title ; 2,3-Dibromo-3-phenyl-1-(3-phenylsydnon-4-yl)propan-1-one ; _journal_coeditor_code IS2684 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o814 _journal_volume 67 _journal_year 2011 _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 94.960 _cell_angle_gamma 90.000 _cell_length_a 11.9109 _cell_length_b 17.5018 _cell_length_c 8.5365 _exptl_crystal_F_000 888.00 _reflns_d_resolution_high 0.7674 _[local]_cod_data_source_file is2684Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bk69m in P2(1)/c RT' _shelx_refln_list_code 4 _shelx_f_calc_maximum 261.87 _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 19016.72 16870.24 266.44 o 2 0 0 17171.99 15907.64 236.03 o 3 0 0 10779.38 10223.56 158.48 o 4 0 0 2318.73 2148.45 45.98 o 5 0 0 4967.33 5099.63 91.71 o 6 0 0 1205.80 1127.22 33.55 o 7 0 0 279.05 269.22 25.64 o 8 0 0 54.33 80.39 28.30 o 9 0 0 1031.90 1174.44 44.89 o 10 0 0 4305.60 4604.60 97.90 o 11 0 0 24.82 88.28 30.75 o 12 0 0 560.10 629.76 50.37 o 13 0 0 210.05 188.55 39.90 o 14 0 0 0.29 -13.32 32.69 o 15 0 0 46.76 66.19 42.43 o 1 1 0 8235.97 8708.91 85.15 o 2 1 0 43.94 54.68 4.53 o 3 1 0 8527.96 8335.47 84.16 o 4 1 0 87.64 74.07 7.75 o 5 1 0 6322.38 6234.40 72.88 o 6 1 0 577.31 561.88 19.39 o 7 1 0 926.36 1009.06 26.12 o 8 1 0 204.84 176.39 15.38 o 9 1 0 2.08 15.72 13.17 o 10 1 0 103.82 58.95 19.93 o 11 1 0 19.33 28.51 18.31 o 12 1 0 9.05 5.98 22.36 o 13 1 0 1.01 17.90 23.26 o 14 1 0 1.18 14.52 28.01 o 15 1 0 1.45 -25.88 25.88 o 0 2 0 748.79 858.14 15.00 o 1 2 0 1546.66 1472.80 17.46 o 2 2 0 14202.23 13557.62 130.13 o 3 2 0 17294.66 17612.94 163.91 o 4 2 0 14855.37 14484.92 142.86 o 5 2 0 520.35 625.09 25.21 o 6 2 0 10566.94 9664.55 132.69 o 7 2 0 1551.68 1343.23 30.64 o 8 2 0 2258.06 2344.84 42.16 o 9 2 0 1380.46 1328.35 33.09 o 10 2 0 232.61 200.97 23.95 o 11 2 0 23.04 -7.57 17.70 o 12 2 0 68.18 99.44 23.78 o 13 2 0 160.41 228.79 28.46 o 14 2 0 0.59 -8.73 24.26 o 15 2 0 50.57 92.41 30.66 o 1 3 0 213.93 202.23 6.35 o 2 3 0 9.29 -3.87 3.87 o 3 3 0 10481.55 10386.13 99.56 o 4 3 0 228.87 240.16 9.77 o 5 3 0 4926.77 4923.98 56.72 o 6 3 0 394.35 437.62 16.12 o 7 3 0 1162.63 1168.68 25.68 o 8 3 0 34.89 60.37 13.96 o 9 3 0 256.88 327.45 20.86 o 10 3 0 25.60 24.53 17.83 o 11 3 0 19.83 4.64 22.94 o 12 3 0 74.65 45.26 23.46 o 13 3 0 9.86 52.76 24.36 o 14 3 0 17.31 17.60 25.62 o 15 3 0 0.03 9.76 28.51 o 0 4 0 1538.38 1564.66 28.88 o 1 4 0 31.65 20.80 4.04 o 2 4 0 46429.96 47457.88 460.61 o 3 4 0 23176.54 23270.32 214.66 o 4 4 0 50.92 57.64 6.40 o 5 4 0 443.23 449.95 14.16 o 6 4 0 1075.30 1071.37 22.38 o 7 4 0 2993.43 3102.71 49.86 o 8 4 0 584.70 580.71 21.90 o 9 4 0 1221.33 1316.29 39.43 o 10 4 0 461.75 485.33 28.16 o 11 4 0 11.17 23.65 19.73 o 12 4 0 444.30 434.74 32.08 o 13 4 0 206.77 181.65 28.78 o 14 4 0 1.14 9.02 24.83 o 15 4 0 65.09 89.52 28.54 o 1 5 0 7576.27 8170.10 87.79 o 2 5 0 249.76 296.66 9.38 o 3 5 0 6413.31 6439.20 65.18 o 4 5 0 453.32 479.43 13.26 o 5 5 0 4349.90 4246.07 47.53 o 6 5 0 650.38 596.02 17.70 o 7 5 0 857.98 876.03 23.41 o 8 5 0 131.61 102.92 14.02 o 9 5 0 27.47 4.16 13.91 o 10 5 0 67.94 13.18 17.86 o 11 5 0 35.07 16.88 19.42 o 12 5 0 4.38 -6.02 25.81 o 13 5 0 0.49 -22.49 22.49 o 14 5 0 14.34 24.97 31.55 o 15 5 0 3.58 -3.07 25.60 o 0 6 0 14171.64 14573.85 241.52 o 1 6 0 4930.32 4966.75 63.12 o 2 6 0 931.23 961.95 16.52 o 3 6 0 3333.20 3210.92 39.56 o 4 6 0 11418.42 11171.67 109.69 o 5 6 0 621.49 703.81 17.17 o 6 6 0 10256.54 10343.65 102.75 o 7 6 0 2306.74 2175.89 35.75 o 8 6 0 192.25 208.55 16.02 o 9 6 0 1259.35 1106.65 38.69 o 10 6 0 29.09 13.10 16.31 o 11 6 0 0.85 -12.82 19.30 o 12 6 0 343.57 333.71 32.21 o 13 6 0 217.54 243.68 30.31 o 14 6 0 16.93 20.45 25.55 o 1 7 0 13444.59 13181.23 147.70 o 2 7 0 108.99 95.59 7.46 o 3 7 0 1912.10 1944.73 28.01 o 4 7 0 475.43 471.28 14.26 o 5 7 0 39.10 30.99 7.93 o 6 7 0 0.00 -1.10 8.47 o 7 7 0 38.86 38.92 10.81 o 8 7 0 66.78 68.52 14.67 o 9 7 0 204.56 194.36 21.12 o 10 7 0 5.30 -7.25 16.48 o 11 7 0 185.98 184.55 24.16 o 12 7 0 2.12 -1.54 23.18 o 13 7 0 0.52 39.20 24.80 o 14 7 0 9.04 -5.53 25.19 o 0 8 0 37192.98 36682.89 532.34 o 1 8 0 5103.97 5076.08 63.17 o 2 8 0 12740.14 12054.30 131.45 o 3 8 0 1271.84 1335.89 23.34 o 4 8 0 191.47 179.21 10.39 o 5 8 0 477.03 469.94 15.80 o 6 8 0 58.03 53.90 12.26 o 7 8 0 180.15 226.73 14.91 o 8 8 0 6.27 0.23 18.40 o 9 8 0 1122.75 1247.48 37.89 o 10 8 0 1084.52 1103.43 42.61 o 11 8 0 10.60 7.81 18.21 o 12 8 0 411.25 432.36 46.33 o 13 8 0 65.82 7.05 24.78 o 14 8 0 0.76 51.04 27.36 o 1 9 0 516.85 432.95 14.48 o 2 9 0 1133.41 1112.52 19.49 o 3 9 0 6198.23 6037.29 65.89 o 4 9 0 43.49 53.85 8.51 o 5 9 0 4561.36 4408.15 52.90 o 6 9 0 24.36 15.65 10.37 o 7 9 0 1509.24 1544.76 32.45 o 8 9 0 666.89 607.61 24.27 o 9 9 0 3.89 2.55 15.15 o 10 9 0 21.99 -8.05 17.61 o 11 9 0 35.20 16.35 19.30 o 12 9 0 0.25 -7.99 38.95 o 13 9 0 7.09 -1.26 25.13 o 14 9 0 6.64 69.10 27.54 o 0 10 0 550.82 549.05 19.76 o 1 10 0 500.12 513.61 15.30 o 2 10 0 2205.19 2272.95 32.26 o 3 10 0 1083.99 1044.50 20.21 o 4 10 0 6062.08 6008.40 65.15 o 5 10 0 3.06 -7.08 10.33 o 6 10 0 2936.18 3017.21 47.75 o 7 10 0 356.24 372.93 20.47 o 8 10 0 523.15 526.05 23.28 o 9 10 0 719.95 719.77 27.82 o 10 10 0 125.71 120.21 19.61 o 11 10 0 3.66 -11.42 18.60 o 12 10 0 33.93 25.03 22.69 o 13 10 0 12.66 27.94 25.01 o 1 11 0 5253.96 5256.13 75.57 o 2 11 0 1617.84 1573.21 26.51 o 3 11 0 2455.69 2489.00 38.58 o 4 11 0 147.27 207.33 14.46 o 5 11 0 800.73 776.13 24.11 o 6 11 0 4.64 4.31 12.36 o 7 11 0 371.62 421.17 21.40 o 8 11 0 91.38 116.76 16.06 o 9 11 0 155.35 162.77 19.00 o 10 11 0 2.03 -9.23 17.29 o 11 11 0 38.61 38.52 21.48 o 12 11 0 27.66 21.01 22.17 o 13 11 0 14.46 65.87 34.08 o 0 12 0 8625.25 8701.99 165.50 o 1 12 0 318.01 369.28 17.32 o 2 12 0 3461.27 3654.86 59.06 o 3 12 0 2209.82 2265.20 41.30 o 4 12 0 20.25 4.66 11.28 o 5 12 0 101.19 108.37 16.00 o 6 12 0 341.21 330.78 19.26 o 7 12 0 707.10 713.58 26.15 o 8 12 0 147.22 111.52 16.61 o 9 12 0 139.11 173.16 18.90 o 10 12 0 187.04 212.04 22.60 o 11 12 0 17.54 10.59 19.34 o 12 12 0 105.72 121.35 41.99 o 13 12 0 52.40 127.20 32.67 o 1 13 0 472.66 481.32 19.80 o 2 13 0 829.57 725.53 24.00 o 3 13 0 1157.27 1140.70 29.49 o 4 13 0 477.17 439.63 21.33 o 5 13 0 2049.89 2058.14 39.30 o 6 13 0 131.29 117.84 15.29 o 7 13 0 400.39 425.88 21.78 o 8 13 0 174.20 173.42 18.52 o 9 13 0 23.66 26.11 16.41 o 10 13 0 44.47 36.56 19.91 o 11 13 0 30.63 46.07 38.06 o 12 13 0 38.15 26.33 31.73 o 0 14 0 93.63 55.46 17.90 o 1 14 0 118.79 118.13 14.06 o 2 14 0 931.84 838.83 26.46 o 3 14 0 492.61 441.40 21.10 o 4 14 0 1264.25 1221.02 32.36 o 5 14 0 1.51 27.11 12.78 o 6 14 0 861.15 930.60 28.46 o 7 14 0 154.07 144.23 16.75 o 8 14 0 65.61 107.48 16.55 o 9 14 0 46.99 34.61 23.48 o 10 14 0 6.19 -5.33 21.17 o 11 14 0 7.00 -28.27 28.27 o 12 14 0 18.03 26.10 32.60 o 1 15 0 2499.73 2418.61 57.87 o 2 15 0 128.36 152.65 15.32 o 3 15 0 637.86 585.36 23.57 o 4 15 0 295.32 327.64 23.10 o 5 15 0 2.42 -2.64 15.34 o 6 15 0 6.66 -14.90 14.90 o 7 15 0 7.92 7.99 17.47 o 8 15 0 49.60 41.28 19.38 o 9 15 0 60.81 51.86 21.93 o 10 15 0 6.84 24.15 22.29 o 11 15 0 59.84 73.69 41.35 o 0 16 0 2572.39 2579.62 65.94 o 1 16 0 160.11 158.66 18.18 o 2 16 0 769.25 792.57 30.72 o 3 16 0 376.24 378.58 28.34 o 4 16 0 206.55 161.65 20.18 o 5 16 0 18.70 22.93 16.93 o 6 16 0 43.83 20.16 24.34 o 7 16 0 16.25 13.39 18.07 o 8 16 0 1.75 -7.76 18.86 o 9 16 0 61.64 68.17 22.61 o 10 16 0 79.16 93.30 27.82 o 1 17 0 148.35 142.68 24.19 o 2 17 0 101.11 111.06 23.33 o 3 17 0 429.60 446.12 32.34 o 4 17 0 105.44 106.16 18.89 o 5 17 0 596.18 650.15 31.10 o 6 17 0 4.54 11.72 17.80 o 7 17 0 325.10 308.18 26.48 o 8 17 0 114.46 113.25 22.75 o 9 17 0 2.29 -30.89 30.89 o 10 17 0 9.27 12.97 40.74 o 0 18 0 28.04 -7.99 30.79 o 1 18 0 10.67 -3.92 21.71 o 2 18 0 128.34 161.07 26.90 o 3 18 0 65.99 87.76 24.85 o 4 18 0 299.79 287.70 31.60 o 5 18 0 27.21 -2.17 24.33 o 6 18 0 287.84 306.91 31.02 o 7 18 0 26.60 0.37 25.64 o 8 18 0 42.05 66.65 35.27 o 9 18 0 31.96 -35.06 35.06 o 1 19 0 921.88 1039.69 47.43 o 2 19 0 124.85 137.24 27.68 o 3 19 0 263.27 321.52 39.41 o 4 19 0 113.97 159.03 28.96 o 5 19 0 2.23 -1.90 26.56 o 6 19 0 2.02 19.66 27.60 o 7 19 0 14.31 12.70 28.14 o 8 19 0 19.03 4.22 31.58 o 0 20 0 278.66 305.20 95.81 o 1 20 0 1.10 10.90 25.77 o 2 20 0 345.86 402.43 35.90 o 3 20 0 54.32 81.36 31.55 o 4 20 0 39.06 67.70 31.61 o 5 20 0 34.10 40.05 28.36 o 6 20 0 2.53 -29.40 29.40 o 7 20 0 5.47 -33.46 33.46 o 1 21 0 28.31 47.55 35.51 o 2 21 0 64.24 123.61 32.93 o 3 21 0 151.60 127.15 34.59 o 4 21 0 20.76 -9.68 31.52 o 5 21 0 208.31 250.34 39.82 o 0 22 0 62.03 53.53 56.47 o 1 22 0 2.04 -31.25 36.46 o 2 22 0 32.58 19.19 37.91 o 3 22 0 4.75 -25.44 31.39 o 4 22 0 68.55 -84.69 84.69 o -15 1 1 46.20 1.69 27.89 o -14 1 1 2.37 -25.07 25.07 o -13 1 1 270.55 358.43 42.98 o -12 1 1 749.35 773.67 37.60 o -11 1 1 95.02 87.01 21.05 o -10 1 1 295.51 279.31 26.58 o -9 1 1 592.61 599.08 23.31 o -8 1 1 287.73 294.90 17.11 o -7 1 1 2254.96 2279.77 36.41 o -6 1 1 8169.39 8045.23 87.87 o -5 1 1 855.07 832.65 19.13 o -4 1 1 473.80 503.51 14.22 o -3 1 1 16039.46 15963.56 165.61 o -2 1 1 16798.41 17022.63 173.52 o -1 1 1 126.55 123.16 4.29 o 0 1 1 6261.17 6499.16 122.47 o 1 1 1 148.42 140.73 4.24 o 2 1 1 112.17 92.52 5.39 o 3 1 1 9063.63 8931.93 100.66 o 4 1 1 8212.75 8287.14 92.52 o 5 1 1 2198.93 2353.19 33.11 o 6 1 1 4912.34 4849.74 74.10 o 7 1 1 4514.99 4288.09 69.74 o 8 1 1 15.84 -1.23 12.63 o 9 1 1 942.09 968.00 32.08 o 10 1 1 899.18 910.15 31.55 o 11 1 1 68.20 27.28 16.61 o 12 1 1 333.33 347.99 26.83 o 13 1 1 245.82 261.56 28.55 o 14 1 1 10.79 -4.25 23.50 o 15 1 1 53.13 16.60 35.75 o -15 2 1 0.07 -27.91 27.91 o -14 2 1 0.49 -2.26 27.16 o -13 2 1 6.41 -2.61 23.75 o -12 2 1 5.91 -10.61 21.19 o -11 2 1 227.07 203.53 23.41 o -10 2 1 8.54 19.15 16.02 o -9 2 1 162.22 142.36 17.14 o -8 2 1 20.70 11.83 12.05 o -7 2 1 30.50 11.39 10.06 o -6 2 1 421.30 451.33 17.00 o -5 2 1 660.74 680.48 18.20 o -4 2 1 198.19 201.89 9.39 o -3 2 1 22.12 32.26 4.86 o -2 2 1 567.54 561.63 10.96 o -1 2 1 22497.81 23277.39 265.96 o 0 2 1 999.69 1046.08 12.93 o 1 2 1 1853.89 1732.69 22.60 o 2 2 1 224.65 255.89 8.16 o 3 2 1 157.67 182.22 6.66 o 4 2 1 82.82 79.02 6.85 o 5 2 1 5.60 9.94 7.85 o 6 2 1 346.20 357.34 14.73 o 7 2 1 4.53 25.99 10.60 o 8 2 1 16.29 18.07 14.30 o 9 2 1 7.46 -5.19 14.06 o 10 2 1 3.34 10.77 15.95 o 11 2 1 43.55 19.93 16.64 o 12 2 1 9.94 -8.04 19.46 o 13 2 1 0.62 4.70 22.31 o 14 2 1 3.10 -20.08 23.12 o 15 2 1 0.20 5.15 32.32 o -15 3 1 111.83 125.54 31.46 o -14 3 1 16.64 55.85 27.50 o -13 3 1 130.26 164.93 27.79 o -12 3 1 322.32 318.58 28.50 o -11 3 1 62.98 52.76 19.89 o -10 3 1 1032.97 994.05 34.51 o -9 3 1 3977.77 3812.94 98.97 o -8 3 1 365.15 320.78 18.31 o -7 3 1 730.58 720.53 22.67 o -6 3 1 4127.81 4083.15 53.07 o -5 3 1 1860.05 1940.72 28.44 o -4 3 1 3241.23 3269.43 39.87 o -3 3 1 8738.57 8918.90 88.50 o -2 3 1 1120.23 1088.85 16.73 o -1 3 1 31.35 40.97 4.52 o 0 3 1 6054.23 6247.82 74.51 o 1 3 1 17083.61 16644.70 194.29 o 2 3 1 1960.10 2031.77 25.94 o 3 3 1 7901.11 7895.87 77.41 o 4 3 1 10645.46 10888.19 105.08 o 5 3 1 2121.86 2333.88 32.79 o 6 3 1 3085.46 3001.84 54.87 o 7 3 1 2579.46 2469.71 37.90 o 8 3 1 85.91 100.65 17.32 o 9 3 1 1700.11 1755.20 41.23 o 10 3 1 1176.66 1257.39 37.35 o 11 3 1 92.50 74.77 20.66 o 12 3 1 215.34 204.65 24.07 o 13 3 1 184.93 190.51 27.03 o 14 3 1 4.41 33.39 23.71 o 15 3 1 26.50 31.77 25.70 o -15 4 1 4.56 -27.97 27.97 o -14 4 1 19.17 15.84 43.62 o -13 4 1 14.06 43.79 24.41 o -12 4 1 8.45 22.85 22.85 o -11 4 1 18.24 -6.80 18.73 o -10 4 1 108.69 96.14 19.19 o -9 4 1 146.70 98.80 18.02 o -8 4 1 0.80 -1.70 12.02 o -7 4 1 441.40 498.37 18.56 o -6 4 1 811.40 887.92 20.90 o -5 4 1 8.84 11.52 6.58 o -4 4 1 1652.08 1815.02 48.63 o -3 4 1 1307.63 1272.50 18.10 o -2 4 1 10241.17 10091.20 114.22 o -1 4 1 504.40 499.78 12.89 o 0 4 1 5940.97 6209.74 88.62 o 1 4 1 10504.51 10685.01 127.20 o 2 4 1 30.23 31.10 4.99 o 3 4 1 124.73 134.09 12.06 o 4 4 1 37.52 28.49 7.74 o 5 4 1 2.56 -2.18 7.42 o 6 4 1 360.81 383.37 14.35 o 7 4 1 137.35 117.70 12.81 o 8 4 1 74.04 79.43 13.34 o 9 4 1 37.49 23.13 14.73 o 10 4 1 107.00 93.87 18.10 o 11 4 1 28.23 38.93 20.26 o 12 4 1 11.49 54.51 21.22 o 13 4 1 4.54 -16.89 23.26 o 14 4 1 2.24 -18.05 22.82 o -15 5 1 81.90 40.90 30.53 o -14 5 1 10.59 8.60 25.42 o -13 5 1 73.50 91.84 26.20 o -12 5 1 211.84 181.58 27.24 o -11 5 1 6.00 7.08 20.03 o -10 5 1 602.28 572.79 39.27 o -9 5 1 2133.39 1989.62 64.02 o -8 5 1 91.29 101.06 14.78 o -7 5 1 940.74 974.41 24.18 o -6 5 1 1749.63 1679.60 27.86 o -5 5 1 517.05 479.25 14.29 o -4 5 1 870.16 897.70 16.13 o -3 5 1 1103.53 1072.80 16.66 o -2 5 1 26.70 30.98 5.85 o -1 5 1 7507.95 7555.51 87.19 o 0 5 1 12932.89 13658.21 160.97 o 1 5 1 21416.94 21880.70 227.42 o 2 5 1 843.87 886.72 16.22 o 3 5 1 6014.07 6084.40 68.10 o 4 5 1 1182.67 1035.01 18.96 o 5 5 1 12.55 3.16 6.35 o 6 5 1 1510.28 1452.56 24.80 o 7 5 1 449.47 415.02 16.64 o 8 5 1 1.42 -6.88 12.00 o 9 5 1 860.99 871.10 29.40 o 10 5 1 470.32 530.34 26.74 o 11 5 1 99.93 120.56 21.98 o 12 5 1 165.33 163.96 25.80 o 13 5 1 186.24 184.00 27.70 o 14 5 1 2.51 -17.39 26.57 o -14 6 1 0.89 4.99 27.53 o -13 6 1 1.43 -22.72 22.72 o -12 6 1 4.06 -8.71 21.95 o 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