#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2215359.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_2215359_Fobs loop_ _publ_author_name 'Prathap, S. J.' 'Nooji, Satheesha Rai' 'Kalluraya, Balakrishna' 'Row, T. N. Guru' _publ_section_title ; 2-Bromo-3-ethoxy-3-[4-(methylsulfanyl)phenyl]-1-[3-(p-tolyl)-4-sydnonyl]propan-1-one ; _journal_coeditor_code BI2231 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3976 _journal_volume 63 _journal_year 2007 _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 127.564 _cell_angle_gamma 90.000 _cell_length_a 24.4200 _cell_length_b 12.3883 _cell_length_c 18.3113 _exptl_crystal_F_000 1952.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file bi2231Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I in space group C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 622.12 _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 2 0 0 20092.03 22096.67 241.22 o 4 0 0 66142.57 69470.45 642.11 o 6 0 0 89828.30 99840.13 921.69 o 8 0 0 9800.42 9631.37 107.56 o 10 0 0 4040.39 4054.50 66.57 o 12 0 0 329.92 406.42 32.05 o 14 0 0 497.04 633.21 62.77 o 16 0 0 1699.42 1776.41 64.15 o 18 0 0 2254.46 2437.67 88.19 o 20 0 0 376.73 343.90 56.88 o 22 0 0 93.98 235.58 66.06 o 1 1 0 12197.02 14892.44 141.99 o 3 1 0 5299.63 4782.54 48.51 o 5 1 0 1976.07 2118.01 23.44 o 7 1 0 38220.61 40156.99 270.50 o 9 1 0 30255.14 31883.14 221.44 o 11 1 0 984.76 816.01 20.38 o 13 1 0 1191.81 1179.68 35.33 o 15 1 0 1613.38 1599.64 41.25 o 17 1 0 1250.09 1211.25 40.79 o 19 1 0 1139.87 1151.38 52.63 o 21 1 0 18.52 57.50 33.82 o 23 1 0 29.46 60.06 50.01 o 0 2 0 5657.91 5959.76 65.16 o 2 2 0 4613.90 4554.15 36.34 o 4 2 0 18713.78 19209.55 133.20 o 6 2 0 11914.57 12118.51 89.77 o 8 2 0 1584.47 1870.08 31.29 o 10 2 0 1916.99 1674.26 26.19 o 12 2 0 404.11 423.56 20.50 o 14 2 0 466.42 500.21 23.45 o 16 2 0 1216.93 1218.97 40.42 o 18 2 0 336.35 294.02 35.54 o 20 2 0 63.42 52.96 35.45 o 22 2 0 200.15 195.83 50.89 o 1 3 0 9650.53 9523.41 71.58 o 3 3 0 35186.55 36319.15 230.05 o 5 3 0 2577.57 2445.26 26.76 o 7 3 0 11978.82 12085.77 92.45 o 9 3 0 684.27 709.49 23.26 o 11 3 0 7208.99 6756.77 85.22 o 13 3 0 1264.23 1224.19 32.28 o 15 3 0 1432.95 1432.32 40.89 o 17 3 0 336.49 296.40 32.91 o 19 3 0 420.54 434.64 44.01 o 21 3 0 54.16 104.06 44.65 o 0 4 0 86786.63 96324.73 893.37 o 2 4 0 22870.83 23986.95 167.90 o 4 4 0 13543.28 14892.26 110.32 o 6 4 0 8492.43 9844.49 79.30 o 8 4 0 10393.21 9934.49 81.64 o 10 4 0 341.90 301.13 15.15 o 12 4 0 10751.50 10807.09 102.92 o 14 4 0 532.62 633.96 32.06 o 16 4 0 2802.07 2861.01 59.69 o 18 4 0 234.72 301.47 37.88 o 20 4 0 234.93 263.40 48.46 o 22 4 0 8.78 3.70 42.89 o 1 5 0 33490.57 38356.31 262.99 o 3 5 0 30804.62 34208.29 237.09 o 5 5 0 13752.51 14744.20 112.69 o 7 5 0 677.94 586.73 19.72 o 9 5 0 6787.29 6470.86 67.91 o 11 5 0 84.49 73.85 20.59 o 13 5 0 605.90 516.22 46.95 o 15 5 0 398.51 423.05 30.83 o 17 5 0 9.19 11.09 26.75 o 19 5 0 405.11 510.20 50.01 o 21 5 0 102.78 126.56 47.96 o 0 6 0 4123.19 4967.18 72.04 o 2 6 0 5363.71 6257.96 59.72 o 4 6 0 263.12 278.58 16.35 o 6 6 0 1692.43 1655.98 28.29 o 8 6 0 676.36 674.94 25.03 o 10 6 0 386.95 417.33 25.63 o 12 6 0 741.42 726.78 32.47 o 14 6 0 705.74 674.91 34.56 o 16 6 0 165.14 152.75 34.57 o 18 6 0 44.54 62.82 36.16 o 20 6 0 51.36 75.53 76.49 o 1 7 0 1984.36 1838.69 32.31 o 3 7 0 6452.00 6432.24 64.46 o 5 7 0 5010.63 5094.22 55.09 o 7 7 0 2053.32 2017.24 38.42 o 9 7 0 4479.68 4347.01 64.74 o 11 7 0 208.17 179.62 25.50 o 13 7 0 137.22 167.28 27.68 o 15 7 0 172.64 199.20 39.24 o 17 7 0 1.62 14.71 59.16 o 19 7 0 76.81 29.73 41.01 o 0 8 0 6609.17 6698.24 98.80 o 2 8 0 2183.50 2093.68 35.95 o 4 8 0 9007.10 9370.62 87.50 o 6 8 0 3798.08 3876.96 55.20 o 8 8 0 3654.93 3379.38 58.47 o 10 8 0 692.54 666.31 35.27 o 12 8 0 3119.14 2894.63 60.08 o 14 8 0 162.26 191.64 39.15 o 16 8 0 282.54 277.95 47.77 o 18 8 0 1.63 0.00 42.98 o 1 9 0 337.49 412.38 28.10 o 3 9 0 3953.44 3881.74 62.77 o 5 9 0 517.52 552.32 28.01 o 7 9 0 221.33 194.29 26.65 o 9 9 0 6.72 0.00 26.57 o 11 9 0 2192.09 2132.45 66.57 o 13 9 0 1350.82 1186.62 93.75 o 15 9 0 1914.65 1823.35 91.91 o 17 9 0 223.41 220.40 49.35 o 0 10 0 81.42 66.60 30.82 o 2 10 0 18.57 21.63 21.09 o 4 10 0 2135.83 2060.78 49.18 o 6 10 0 205.41 190.20 30.18 o 8 10 0 353.13 387.62 36.77 o 10 10 0 31.02 37.94 32.15 o 12 10 0 226.82 214.15 44.56 o 14 10 0 55.51 78.63 41.43 o 16 10 0 3.71 0.00 44.45 o 1 11 0 287.47 287.88 34.11 o 3 11 0 95.06 67.83 26.49 o 5 11 0 153.91 97.58 29.83 o 7 11 0 1315.39 1411.95 79.85 o 9 11 0 11.04 0.00 30.90 o 11 11 0 333.53 383.01 62.79 o 13 11 0 77.39 62.84 43.67 o 15 11 0 153.42 240.85 50.26 o 0 12 0 3842.13 3791.30 149.19 o 2 12 0 34.76 41.21 44.20 o 4 12 0 597.86 645.50 52.76 o 6 12 0 0.94 0.00 32.30 o 8 12 0 341.02 322.22 44.19 o 10 12 0 9.31 0.00 43.64 o 12 12 0 6.45 49.02 44.28 o 14 12 0 22.54 7.37 47.45 o 1 13 0 545.91 598.38 52.38 o 3 13 0 397.36 501.41 55.46 o 5 13 0 26.92 0.00 60.15 o 7 13 0 4.49 5.48 45.29 o 9 13 0 216.39 170.63 104.16 o 11 13 0 10.25 52.93 52.93 o 0 14 0 3.75 0.00 58.56 o 2 14 0 2.16 17.20 40.16 o 4 14 0 14.78 0.00 49.53 o 6 14 0 0.60 6.32 56.43 o 8 14 0 0.53 0.00 52.40 o -23 1 1 61.26 88.24 42.30 o -21 1 1 284.28 290.95 38.86 o -19 1 1 3.68 0.00 25.18 o -17 1 1 5706.67 5349.36 77.22 o -15 1 1 1693.64 1799.94 38.26 o -13 1 1 5034.38 5045.27 64.07 o -11 1 1 4429.32 4060.29 43.23 o -9 1 1 122.43 126.56 10.50 o -7 1 1 6925.46 6464.08 52.92 o -5 1 1 44545.14 47593.68 314.21 o -3 1 1 12.58 17.64 3.91 o -1 1 1 27409.56 32631.92 305.43 o 1 1 1 3406.84 3676.49 39.60 o 3 1 1 5737.14 6258.65 51.68 o 5 1 1 3584.46 3492.73 45.14 o 7 1 1 13712.08 13205.15 116.67 o 9 1 1 1531.89 1380.65 26.80 o 11 1 1 10299.27 10157.58 94.33 o 13 1 1 14.78 41.87 16.93 o 15 1 1 1555.76 1522.60 42.68 o 17 1 1 1191.79 1321.40 45.22 o 19 1 1 48.01 66.96 33.17 o 21 1 1 160.77 203.37 66.98 o -24 2 1 122.73 144.80 48.47 o -20 2 1 379.34 416.32 38.59 o -18 2 1 172.45 111.43 42.94 o -16 2 1 1608.19 1637.00 37.95 o -14 2 1 412.79 317.12 21.62 o -12 2 1 7325.54 6948.36 65.51 o -10 2 1 3857.78 3697.15 39.61 o -8 2 1 34244.15 35566.16 242.69 o -6 2 1 3923.96 4200.80 37.80 o -4 2 1 159244.64 169984.20 1178.69 o -2 2 1 130366.02 152537.98 1409.06 o 0 2 1 23226.08 28581.16 180.08 o 2 2 1 23087.42 25885.11 187.31 o 4 2 1 36630.59 38913.31 279.54 o 6 2 1 6405.51 6154.48 70.45 o 8 2 1 8464.84 8489.97 70.42 o 10 2 1 1376.17 1262.39 24.72 o 12 2 1 43.03 39.37 16.61 o 14 2 1 7171.69 7064.46 79.25 o 16 2 1 484.09 476.60 51.48 o 18 2 1 782.46 935.60 62.97 o 20 2 1 65.04 69.89 32.81 o 22 2 1 97.21 170.96 55.44 o -23 3 1 142.53 185.02 47.87 o -21 3 1 43.85 58.05 41.92 o -19 3 1 182.49 217.52 34.85 o -17 3 1 418.63 433.50 30.79 o -15 3 1 1526.96 1484.47 36.26 o -13 3 1 7030.46 6851.63 73.76 o -11 3 1 1964.85 2050.39 30.39 o -9 3 1 8682.85 9167.10 75.62 o -7 3 1 2198.84 1731.26 23.46 o -5 3 1 81911.67 93145.71 610.44 o -3 3 1 2158.30 2331.19 25.56 o -1 3 1 59350.27 71048.15 466.92 o 1 3 1 148.94 174.97 8.45 o 3 3 1 5007.39 5310.96 44.61 o 5 3 1 1483.25 1352.04 19.49 o 7 3 1 5342.31 5215.98 64.51 o 9 3 1 1704.70 1923.90 33.03 o 11 3 1 6942.59 6947.69 73.96 o 13 3 1 963.62 1010.75 31.47 o 15 3 1 3586.58 3466.64 66.78 o 17 3 1 487.91 609.52 40.83 o 19 3 1 80.88 143.28 35.47 o 21 3 1 0.24 50.83 43.04 o -22 4 1 98.18 153.82 45.18 o -20 4 1 165.72 136.16 38.73 o -18 4 1 93.36 103.16 31.02 o -16 4 1 438.00 449.62 30.56 o -14 4 1 735.31 759.44 28.40 o -12 4 1 94.35 111.26 16.88 o -10 4 1 431.77 414.84 16.65 o -8 4 1 2570.50 2841.09 34.53 o -6 4 1 11397.20 13631.82 108.62 o -4 4 1 2053.00 2259.49 27.86 o -2 4 1 1108.16 1141.45 20.22 o 0 4 1 2138.80 2225.75 30.62 o 2 4 1 129.05 142.03 10.81 o 4 4 1 145.47 162.94 9.60 o 6 4 1 2119.00 2318.50 28.89 o 8 4 1 98.52 128.70 11.17 o 10 4 1 1453.45 1385.79 35.45 o 12 4 1 5.07 0.00 18.95 o 14 4 1 406.80 383.15 29.71 o 16 4 1 1126.10 1223.80 44.39 o 18 4 1 152.02 173.59 37.32 o 20 4 1 3.16 28.92 41.34 o -21 5 1 44.66 88.74 66.24 o -19 5 1 34.32 55.61 34.73 o -17 5 1 1414.23 1294.30 60.00 o -15 5 1 1455.42 1450.45 42.80 o -13 5 1 222.17 224.74 23.71 o -11 5 1 449.72 394.95 21.06 o -9 5 1 7056.81 6831.94 63.46 o -7 5 1 7371.02 7509.96 71.38 o -5 5 1 8147.55 8060.33 73.23 o -3 5 1 1860.92 2489.18 32.14 o -1 5 1 10185.95 10678.53 85.73 o 1 5 1 2045.36 2464.49 40.41 o 3 5 1 2720.48 2248.19 29.53 o 5 5 1 5.57 17.26 9.70 o 7 5 1 7965.34 7635.70 74.55 o 9 5 1 2048.88 1977.71 41.23 o 11 5 1 3062.53 2927.42 67.64 o 13 5 1 53.65 24.12 22.50 o 15 5 1 217.24 199.36 30.68 o 17 5 1 215.48 282.13 37.45 o 19 5 1 62.33 35.79 76.65 o 21 5 1 22.12 0.00 55.89 o -22 6 1 8.55 0.00 51.47 o -20 6 1 153.98 171.12 45.15 o -18 6 1 552.60 500.43 42.84 o -16 6 1 3065.68 2972.04 100.50 o -14 6 1 146.13 126.02 26.48 o -12 6 1 2945.86 2796.10 55.38 o -10 6 1 1602.72 1603.41 30.71 o -8 6 1 22148.83 23107.99 171.79 o -6 6 1 5035.48 5396.43 54.42 o -4 6 1 14861.70 14987.35 117.33 o -2 6 1 15719.98 16720.33 128.13 o 0 6 1 682.19 750.21 20.23 o 2 6 1 25103.67 29404.15 229.97 o 4 6 1 4001.73 4195.46 51.21 o 6 6 1 3969.67 3576.59 48.65 o 8 6 1 4185.36 4239.77 61.57 o 10 6 1 3208.57 3147.65 55.69 o 12 6 1 1664.21 1479.75 41.98 o 14 6 1 2225.70 2096.31 53.06 o 16 6 1 39.27 88.49 30.20 o 18 6 1 203.31 133.98 45.83 o 20 6 1 3.19 44.72 46.49 o -21 7 1 113.32 214.78 90.71 o -19 7 1 57.16 107.33 44.04 o -17 7 1 115.35 109.36 35.61 o -15 7 1 41.08 63.57 36.89 o -13 7 1 864.06 942.62 38.54 o -11 7 1 571.77 580.78 30.63 o -9 7 1 2771.83 2703.96 44.28 o -7 7 1 1906.84 1988.50 34.14 o -5 7 1 13040.54 14518.06 118.28 o -3 7 1 1196.41 1535.10 29.98 o -1 7 1 11643.07 11767.31 98.95 o 1 7 1 230.98 253.09 23.21 o 3 7 1 8412.05 8923.40 80.57 o 5 7 1 209.72 248.03 19.68 o 7 7 1 2580.26 2405.79 72.86 o 9 7 1 517.41 486.88 26.49 o 11 7 1 4543.91 4597.64 72.21 o 13 7 1 117.40 116.94 28.78 o 15 7 1 326.27 407.65 34.94 o 17 7 1 75.50 92.79 37.30 o -20 8 1 16.66 0.00 45.08 o -18 8 1 320.67 349.06 51.77 o -16 8 1 50.81 39.94 37.45 o -14 8 1 536.94 532.91 45.77 o -12 8 1 406.02 417.92 34.93 o -10 8 1 73.86 102.20 23.64 o -8 8 1 22.00 22.50 18.46 o -6 8 1 2820.32 2931.28 44.83 o -4 8 1 4.60 1.91 14.69 o -2 8 1 1281.92 1231.83 28.81 o 0 8 1 26.63 29.30 14.90 o 2 8 1 793.63 774.66 24.27 o 4 8 1 162.85 141.61 19.65 o 6 8 1 5.92 0.00 17.10 o 8 8 1 1341.05 1262.91 39.44 o 10 8 1 294.74 253.85 28.87 o 12 8 1 885.57 837.61 39.68 o 14 8 1 182.40 249.10 34.25 o 16 8 1 73.15 19.81 39.69 o 18 8 1 1.96 0.00 46.65 o -19 9 1 239.91 198.81 59.22 o -17 9 1 23.65 48.67 44.58 o -15 9 1 8.92 49.44 41.16 o -13 9 1 67.54 26.15 37.28 o -11 9 1 13.32 21.41 30.18 o -9 9 1 2031.16 1990.55 86.69 o -7 9 1 5.69 25.19 21.59 o -5 9 1 1097.15 1252.82 36.68 o -3 9 1 185.23 178.58 19.30 o -1 9 1 3537.80 3549.54 49.59 o 1 9 1 473.44 437.39 22.95 o 3 9 1 248.63 238.29 22.39 o 5 9 1 783.39 680.60 28.87 o 7 9 1 1697.87 1804.86 62.95 o 9 9 1 394.30 361.90 32.30 o 11 9 1 5.72 0.00 29.88 o 13 9 1 2.05 31.46 44.04 o 15 9 1 416.63 529.77 55.39 o 17 9 1 76.90 63.17 54.51 o -18 10 1 4.23 4.51 43.57 o -16 10 1 69.12 19.51 66.41 o -14 10 1 15.81 0.00 40.09 o -12 10 1 363.56 483.48 48.94 o -10 10 1 739.05 636.64 47.11 o -8 10 1 1680.42 1575.88 51.79 o -6 10 1 99.70 105.90 26.02 o -4 10 1 6621.10 6627.86 89.09 o -2 10 1 4311.08 4094.32 62.25 o 0 10 1 1876.74 1771.61 39.66 o 2 10 1 2183.33 2302.39 47.54 o 4 10 1 566.28 547.33 29.32 o 6 10 1 2058.72 2102.38 58.33 o 8 10 1 690.11 725.77 43.23 o 10 10 1 537.17 615.71 43.84 o 12 10 1 545.02 542.16 87.22 o 14 10 1 356.12 355.77 51.66 o 16 10 1 1.34 0.00 45.00 o -15 11 1 22.87 0.00 45.43 o -13 11 1 258.84 319.52 49.09 o -11 11 1 28.40 82.07 41.78 o -9 11 1 597.65 568.96 51.01 o -7 11 1 28.30 55.14 27.91 o -5 11 1 732.14 808.60 39.03 o -3 11 1 78.51 46.76 27.02 o -1 11 1 1944.94 1818.62 48.97 o 1 11 1 14.80 56.68 30.61 o 3 11 1 29.60 0.00 28.24 o 5 11 1 61.64 50.63 31.15 o 7 11 1 965.95 969.14 49.14 o 9 11 1 32.48 33.57 34.12 o 11 11 1 1040.38 1070.18 63.44 o 13 11 1 0.65 0.00 45.25 o 15 11 1 406.32 385.70 56.33 o -14 12 1 0.87 18.18 44.70 o -12 12 1 4.49 5.47 42.58 o -10 12 1 71.81 74.41 69.23 o -8 12 1 1.46 0.00 38.54 o -6 12 1 3.48 25.44 34.58 o -4 12 1 0.05 1.46 31.49 o -2 12 1 991.83 754.08 49.08 o 0 12 1 35.62 23.22 39.39 o 2 12 1 534.07 541.18 57.15 o 4 12 1 95.65 158.22 40.28 o 6 12 1 10.08 0.00 45.22 o 8 12 1 133.81 115.23 42.98 o 10 12 1 16.60 37.87 42.94 o 12 12 1 13.74 0.00 50.69 o -11 13 1 30.71 56.72 43.46 o -9 13 1 9.89 78.54 51.18 o -7 13 1 155.71 185.40 52.27 o -5 13 1 159.91 109.17 48.54 o -3 13 1 110.42 87.76 40.87 o -1 13 1 52.57 142.98 41.49 o 1 13 1 3.62 24.64 37.00 o 3 13 1 131.11 129.23 43.99 o 5 13 1 55.32 108.21 43.10 o 7 13 1 20.72 9.63 43.44 o 9 13 1 7.01 0.00 66.70 o -8 14 1 11.02 0.00 52.77 o -6 14 1 175.13 103.17 66.76 o -4 14 1 179.57 335.57 57.15 o -2 14 1 177.13 149.45 45.11 o 0 14 1 148.45 77.31 45.35 o 2 14 1 100.14 125.26 50.31 o 4 14 1 250.51 304.69 59.95 o 6 14 1 37.61 18.73 51.46 o -24 0 2 4.20 70.51 91.22 o -22 0 2 19.43 27.77 42.19 o -20 0 2 71.02 150.53 61.86 o -18 0 2 1289.59 1198.24 56.98 o -16 0 2 3555.01 3530.52 65.99 o -14 0 2 1436.53 1363.65 39.11 o -12 0 2 4775.59 4000.03 65.73 o -10 0 2 12394.93 13117.67 140.82 o -8 0 2 6053.37 6172.48 72.55 o -6 0 2 203737.16 222440.83 3206.79 o -4 0 2 52050.66 52016.42 482.15 o -2 0 2 31186.57 34179.52 370.37 o 0 0 2 35379.01 38167.38 361.04 o 2 0 2 32135.44 33717.19 286.25 o 4 0 2 56764.31 56335.29 526.92 o 6 0 2 83830.27 87979.00 818.95 o 8 0 2 20.84 22.55 20.59 o 10 0 2 46505.13 46157.89 449.24 o 12 0 2 1095.72 1207.01 49.06 o 14 0 2 35.24 70.03 38.14 o 16 0 2 547.38 679.91 74.90 o 18 0 2 76.84 0.00 43.19 o 20 0 2 204.54 86.58 92.22 o -23 1 2 0.01 18.00 37.07 o -21 1 2 825.26 873.99 55.02 o -19 1 2 1225.02 1025.38 40.30 o -17 1 2 191.94 270.11 26.56 o 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