#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2015800.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_2015800_Fobs loop_ _publ_author_name 'Cunico, Wilson' 'Capri, Liliane R.' 'Gomes, C. R. B.' 'Wardell, Solange M. S. V.' 'Low, John N.' 'Glidewell, Christopher' _publ_section_title ; Five symmetrically substituted 2-aryl-3-benzyl-1,3-thiazolidin-4-ones: supramolecular structures in zero, one and two dimensions ; _journal_coeditor_code GG3061 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o102 _journal_page_last o107 _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 96.435 _cell_angle_gamma 90.000 _cell_length_a 22.3000 _cell_length_b 9.9352 _cell_length_c 14.6945 _exptl_crystal_F_000 1488.00 _reflns_d_resolution_high 0.7687 _[local]_cod_data_source_file gg3061IVsup5.hkl _[local]_cod_data_source_block IV #BEGIN Tags that were not found in dictionaries: _shelx_title ' 0861 C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 309.03 _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 5.37 6.92 2.47 o 6 0 0 511.54 632.48 14.59 o 8 0 0 1324.86 1230.35 19.43 o 10 0 0 34481.21 33023.64 341.96 o 12 0 0 1098.26 1223.64 20.72 o 14 0 0 2076.83 1760.58 27.26 o 16 0 0 10990.16 11300.26 140.62 o 18 0 0 1026.48 973.03 25.61 o 20 0 0 1352.30 1509.75 35.83 o 22 0 0 12.12 15.23 13.31 o 24 0 0 3126.90 2946.12 84.73 o 26 0 0 2059.24 2184.57 92.07 o 28 0 0 1696.09 1995.72 114.36 o 3 1 0 15350.61 13670.72 158.67 o 5 1 0 19192.05 18345.93 141.93 o 7 1 0 1447.04 1271.65 12.96 o 9 1 0 19365.91 19587.07 153.86 o 11 1 0 3558.05 3434.63 33.19 o 13 1 0 55.40 60.54 5.97 o 15 1 0 94.23 70.45 6.26 o 17 1 0 1923.84 1918.70 25.24 o 19 1 0 85.17 61.89 8.52 o 21 1 0 188.80 163.73 10.52 o 23 1 0 47.44 28.20 10.97 o 25 1 0 62.34 34.86 14.50 o 27 1 0 266.93 231.82 29.94 o 0 2 0 63640.32 58178.96 912.20 o 2 2 0 884.21 852.26 16.21 o 4 2 0 5952.70 5774.78 56.18 o 6 2 0 5313.15 5394.52 51.09 o 8 2 0 2414.43 2377.19 25.34 o 10 2 0 1408.91 1355.40 15.78 o 12 2 0 678.08 631.22 11.22 o 14 2 0 68.44 131.36 7.42 o 16 2 0 5452.65 5776.00 60.86 o 18 2 0 666.19 632.06 14.50 o 20 2 0 2137.34 2311.57 32.01 o 22 2 0 14.71 27.99 9.16 o 24 2 0 724.22 670.83 24.76 o 26 2 0 701.03 697.38 34.75 o 28 2 0 650.13 595.12 212.37 o 1 3 0 1297.19 1118.89 15.62 o 3 3 0 474.83 445.18 9.20 o 5 3 0 57.79 58.72 6.27 o 7 3 0 3662.67 3519.73 38.92 o 9 3 0 3908.40 3797.27 42.49 o 11 3 0 1029.29 938.17 16.01 o 13 3 0 14656.80 15368.75 146.25 o 15 3 0 577.73 608.48 14.96 o 17 3 0 47.41 57.15 10.06 o 19 3 0 1735.92 1689.13 28.09 o 21 3 0 109.29 90.50 18.59 o 23 3 0 710.77 666.12 25.49 o 25 3 0 91.04 99.34 30.47 o 27 3 0 54.63 85.29 35.73 o 0 4 0 0.12 0.17 8.32 o 2 4 0 4039.38 3889.95 44.79 o 4 4 0 322.31 332.20 10.22 o 6 4 0 125.91 177.34 12.68 o 8 4 0 8053.66 8273.73 83.69 o 10 4 0 4665.37 5167.79 57.86 o 12 4 0 8421.22 8532.75 91.58 o 14 4 0 4162.69 4416.77 52.14 o 16 4 0 1167.33 1138.36 21.41 o 18 4 0 40.41 35.87 10.31 o 20 4 0 416.68 355.17 16.26 o 22 4 0 236.72 213.57 21.58 o 24 4 0 16.24 30.44 20.72 o 26 4 0 78.37 83.94 24.89 o 1 5 0 77.11 114.75 7.23 o 3 5 0 2556.60 2619.69 34.46 o 5 5 0 5691.18 6117.69 70.73 o 7 5 0 1083.72 1110.00 20.25 o 9 5 0 1855.07 1969.26 25.04 o 11 5 0 254.54 221.89 9.73 o 13 5 0 190.57 171.12 10.24 o 15 5 0 241.92 248.79 11.98 o 17 5 0 6.21 11.14 10.22 o 19 5 0 1995.78 1942.07 39.20 o 21 5 0 154.73 154.03 15.86 o 23 5 0 135.03 118.46 20.57 o 25 5 0 216.58 162.73 35.71 o 0 6 0 75.46 118.46 15.06 o 2 6 0 8154.20 8438.21 90.68 o 4 6 0 2148.33 2176.14 33.89 o 6 6 0 1.12 13.63 7.58 o 8 6 0 606.48 605.38 19.04 o 10 6 0 1043.90 938.04 18.57 o 12 6 0 806.86 865.43 19.06 o 14 6 0 691.55 701.51 17.80 o 16 6 0 115.47 104.89 11.99 o 18 6 0 335.10 340.09 16.12 o 20 6 0 248.97 248.11 17.76 o 22 6 0 2.99 2.47 20.40 o 24 6 0 206.12 193.43 43.33 o 1 7 0 3512.15 3622.46 48.81 o 3 7 0 284.73 223.30 11.75 o 5 7 0 1231.60 1332.55 26.06 o 7 7 0 736.64 695.89 21.04 o 9 7 0 368.05 382.88 15.75 o 11 7 0 757.30 722.40 20.00 o 13 7 0 518.85 522.25 17.52 o 15 7 0 1793.21 1653.79 34.57 o 17 7 0 47.66 61.17 20.16 o 19 7 0 2.50 -20.01 20.01 o 21 7 0 0.00 -13.96 31.66 o 23 7 0 579.47 570.03 46.07 o 0 8 0 285.18 295.27 20.70 o 2 8 0 410.25 398.51 19.05 o 4 8 0 2896.81 2879.07 44.93 o 6 8 0 7836.37 7747.31 103.00 o 8 8 0 1575.42 1630.00 33.31 o 10 8 0 609.74 623.27 19.83 o 12 8 0 370.10 395.24 18.65 o 14 8 0 228.96 217.70 19.23 o 16 8 0 1258.56 1202.23 34.68 o 18 8 0 810.79 749.60 39.78 o 20 8 0 401.98 405.45 35.45 o 22 8 0 1534.20 1615.61 88.92 o 1 9 0 37.27 48.01 12.27 o 3 9 0 1556.83 1627.31 32.78 o 5 9 0 1499.27 1452.33 34.85 o 7 9 0 26.11 36.97 12.86 o 9 9 0 143.79 150.73 16.83 o 11 9 0 571.77 556.75 22.63 o 13 9 0 287.81 204.20 22.77 o 15 9 0 45.80 22.32 20.46 o 17 9 0 6.61 -33.34 56.43 o 19 9 0 70.82 49.39 34.94 o 0 10 0 926.89 917.68 44.20 o 2 10 0 1980.09 2079.76 46.14 o 4 10 0 1500.06 1490.36 36.97 o 6 10 0 1888.10 1864.10 49.00 o 8 10 0 525.93 551.62 25.33 o 10 10 0 79.67 45.33 26.29 o 12 10 0 505.15 553.32 30.11 o 14 10 0 841.17 912.72 47.32 o 16 10 0 634.48 590.24 46.22 o 18 10 0 178.37 124.93 52.00 o 1 11 0 867.39 856.07 36.67 o 3 11 0 276.11 226.83 25.85 o 5 11 0 420.29 467.55 29.48 o 7 11 0 234.45 202.02 26.08 o 9 11 0 233.26 232.69 59.87 o 11 11 0 125.04 75.10 33.78 o 13 11 0 315.93 318.36 38.47 o 15 11 0 4.13 10.64 41.01 o 0 12 0 834.59 925.18 71.56 o 2 12 0 502.76 536.57 42.48 o 4 12 0 491.01 484.01 41.33 o 6 12 0 1255.84 1254.50 66.71 o 8 12 0 262.76 271.72 44.01 o 10 12 0 4.91 58.30 33.42 o -27 1 1 149.36 164.61 28.17 o -25 1 1 580.90 479.34 24.83 o -23 1 1 171.01 156.23 13.00 o -21 1 1 301.98 338.73 13.53 o -19 1 1 14.32 12.19 8.30 o -17 1 1 3560.76 3700.99 41.44 o -15 1 1 21.39 44.15 6.65 o -13 1 1 50.42 29.02 4.96 o -11 1 1 12588.96 12637.52 103.15 o -9 1 1 4029.07 4069.32 38.76 o -7 1 1 82966.71 79902.71 674.54 o -5 1 1 4315.23 4434.36 41.49 o -3 1 1 529.49 462.47 10.04 o 3 1 1 2026.61 1918.39 23.88 o 5 1 1 4789.98 4983.62 39.23 o 7 1 1 6179.28 5569.92 43.54 o 9 1 1 5113.33 4650.97 37.51 o 11 1 1 844.30 786.68 10.44 o 13 1 1 2794.58 2619.42 25.48 o 15 1 1 88.22 73.89 6.50 o 17 1 1 1404.79 1426.98 20.53 o 19 1 1 548.44 553.90 13.49 o 21 1 1 802.15 748.39 18.91 o 23 1 1 43.94 37.74 10.27 o 25 1 1 879.06 934.41 32.27 o 27 1 1 1543.16 1664.20 63.23 o -28 2 1 527.63 590.27 112.88 o -26 2 1 148.79 151.76 23.75 o -24 2 1 732.88 807.55 27.29 o -22 2 1 52.77 87.82 13.02 o -20 2 1 2394.01 2502.49 34.75 o -18 2 1 6.12 0.40 7.96 o -16 2 1 1098.06 989.06 17.05 o -14 2 1 460.65 472.34 11.87 o -12 2 1 1919.88 1885.50 21.95 o -10 2 1 4204.11 3899.07 36.44 o -8 2 1 2001.02 1954.57 20.12 o -6 2 1 38898.13 36738.03 337.53 o -4 2 1 4775.58 4691.66 48.87 o -2 2 1 10802.07 10235.78 112.32 o 0 2 1 1031.45 870.04 22.72 o 2 2 1 54687.54 49597.37 523.00 o 4 2 1 56545.14 54437.37 576.58 o 6 2 1 18477.75 17544.92 150.82 o 8 2 1 2868.29 2823.58 28.03 o 10 2 1 2592.30 2516.46 24.37 o 12 2 1 2286.33 2435.13 25.84 o 14 2 1 4673.43 4565.43 47.07 o 16 2 1 44.96 31.94 7.61 o 18 2 1 5424.84 5450.16 61.04 o 20 2 1 4.11 14.63 7.98 o 22 2 1 1.74 -3.46 10.95 o 24 2 1 99.62 146.70 16.26 o 26 2 1 16.95 24.85 21.04 o 28 2 1 73.39 79.13 50.39 o -27 3 1 206.70 189.11 35.50 o -25 3 1 23.36 3.17 22.26 o -23 3 1 4.03 12.42 14.74 o -21 3 1 1453.14 1569.27 31.41 o -19 3 1 526.24 530.94 16.68 o -17 3 1 37.75 39.15 10.71 o -15 3 1 477.13 455.24 14.01 o -13 3 1 1864.57 1996.21 26.17 o -11 3 1 2493.09 2583.04 31.36 o -9 3 1 1496.02 1575.92 22.15 o -7 3 1 1992.99 2067.30 25.40 o -5 3 1 23202.39 23131.14 231.78 o -3 3 1 28.30 37.18 4.72 o -1 3 1 5110.48 4818.41 50.32 o 1 3 1 3092.84 2963.83 34.94 o 3 3 1 1640.31 1525.17 21.00 o 5 3 1 13977.79 13317.54 143.00 o 7 3 1 860.36 897.23 13.36 o 9 3 1 5884.81 5924.93 54.80 o 11 3 1 1915.06 1663.14 23.25 o 13 3 1 5832.29 6171.84 62.09 o 15 3 1 5597.14 5961.36 64.69 o 17 3 1 1762.97 1880.11 30.79 o 19 3 1 582.67 555.77 16.10 o 21 3 1 1817.23 1770.58 34.07 o 23 3 1 9.13 -9.41 13.25 o 25 3 1 918.62 949.64 50.98 o 27 3 1 153.53 100.44 26.08 o -26 4 1 219.91 200.52 46.73 o -24 4 1 270.59 249.44 28.96 o -22 4 1 724.41 778.65 26.42 o -20 4 1 1568.63 1605.11 33.81 o -18 4 1 0.30 -4.46 12.81 o -16 4 1 8130.89 8245.29 92.56 o -14 4 1 370.84 340.24 12.08 o -12 4 1 20.60 12.68 7.38 o -10 4 1 1486.46 1462.35 23.14 o -8 4 1 1914.75 1994.18 25.59 o -6 4 1 1476.33 1339.11 19.76 o -4 4 1 5279.30 4976.12 51.79 o -2 4 1 522.43 641.13 11.67 o 0 4 1 8391.65 8099.68 79.35 o 2 4 1 7336.35 7298.76 75.58 o 4 4 1 3158.55 3347.80 40.04 o 6 4 1 965.94 851.81 16.48 o 8 4 1 5688.00 5737.30 56.22 o 10 4 1 1717.45 1640.71 21.98 o 12 4 1 5154.25 5219.55 64.08 o 14 4 1 4533.03 4378.15 55.17 o 16 4 1 2995.83 3122.09 40.08 o 18 4 1 3287.34 3263.25 44.79 o 20 4 1 368.32 385.61 16.26 o 22 4 1 248.68 281.89 18.78 o 24 4 1 354.33 350.57 49.45 o 26 4 1 435.22 444.95 43.98 o -25 5 1 68.49 61.46 29.60 o -23 5 1 6.70 -5.11 22.55 o -21 5 1 384.93 394.57 28.89 o -19 5 1 1477.97 1410.54 32.97 o -17 5 1 1503.87 1563.45 29.25 o -15 5 1 877.98 901.81 20.97 o -13 5 1 2219.72 2302.99 34.44 o -11 5 1 3126.76 3117.21 42.48 o -9 5 1 4022.37 4262.06 52.83 o -7 5 1 2227.23 2198.87 30.85 o -5 5 1 22.38 44.15 7.63 o -3 5 1 4039.66 4237.98 51.10 o -1 5 1 3403.46 3421.83 43.06 o 1 5 1 2.17 6.40 6.53 o 3 5 1 1689.82 1663.23 22.90 o 5 5 1 5770.20 6277.23 69.31 o 7 5 1 2104.06 2295.53 33.60 o 9 5 1 1960.04 2087.74 29.68 o 11 5 1 1446.99 1516.11 22.47 o 13 5 1 3.90 -2.65 6.73 o 15 5 1 625.61 696.22 18.04 o 17 5 1 622.35 671.91 18.11 o 19 5 1 32.74 29.23 11.43 o 21 5 1 1.43 -9.82 11.68 o 23 5 1 29.62 7.79 18.32 o 25 5 1 5.01 25.17 25.08 o -24 6 1 471.79 471.90 52.34 o -22 6 1 1102.30 1110.72 53.49 o -20 6 1 9.80 -14.94 23.58 o -18 6 1 4372.17 4502.08 71.28 o -16 6 1 5919.15 6175.38 82.44 o -14 6 1 381.86 463.99 20.16 o -12 6 1 4529.86 4890.19 62.27 o -10 6 1 385.36 431.49 13.19 o -8 6 1 5586.38 5687.43 69.07 o -6 6 1 2719.11 2850.10 40.46 o -4 6 1 1168.69 1093.45 22.56 o -2 6 1 850.07 799.48 17.23 o 0 6 1 3623.39 3461.82 44.97 o 2 6 1 2526.05 2462.19 34.80 o 4 6 1 371.63 401.92 12.64 o 6 6 1 1805.11 1932.48 31.05 o 8 6 1 1892.21 1992.02 30.94 o 10 6 1 1731.48 1591.26 27.93 o 12 6 1 186.36 175.42 10.80 o 14 6 1 155.99 165.02 10.67 o 16 6 1 1339.75 1487.43 30.12 o 18 6 1 127.80 144.55 13.29 o 20 6 1 80.04 71.52 17.67 o 22 6 1 91.65 103.71 22.89 o 24 6 1 207.25 175.48 44.33 o -23 7 1 1525.38 1706.69 78.57 o -21 7 1 11.13 -17.70 29.02 o -19 7 1 62.03 46.06 16.48 o -17 7 1 222.75 211.45 17.05 o -15 7 1 775.20 780.59 21.77 o -13 7 1 247.81 236.41 16.75 o -11 7 1 624.19 556.67 20.98 o -9 7 1 635.99 719.00 19.03 o -7 7 1 219.49 186.14 15.63 o -5 7 1 1246.85 1315.39 24.88 o -3 7 1 1229.67 1398.63 28.20 o -1 7 1 9.21 12.28 10.44 o 1 7 1 1218.03 1167.91 22.37 o 3 7 1 195.28 196.04 12.92 o 5 7 1 1345.01 1502.25 26.97 o 7 7 1 196.02 165.09 11.45 o 9 7 1 113.70 103.43 11.74 o 11 7 1 574.10 572.54 15.58 o 13 7 1 657.40 661.71 17.95 o 15 7 1 2.36 -4.90 9.34 o 17 7 1 445.59 367.65 19.65 o 19 7 1 708.86 743.71 32.61 o 21 7 1 255.29 197.92 26.76 o 23 7 1 506.68 507.85 77.58 o -22 8 1 81.32 77.64 34.18 o -20 8 1 35.02 37.06 30.51 o -18 8 1 1212.77 1049.94 48.69 o -16 8 1 140.39 116.53 20.05 o -14 8 1 2361.11 2391.11 56.60 o -12 8 1 100.62 78.23 15.14 o -10 8 1 604.42 640.08 19.61 o -8 8 1 1113.84 1154.60 26.51 o -6 8 1 13.03 24.76 12.42 o -4 8 1 159.47 184.31 12.74 o -2 8 1 526.02 531.85 17.77 o 0 8 1 3310.62 3332.27 48.47 o 2 8 1 758.67 672.83 19.44 o 4 8 1 364.71 423.77 16.18 o 6 8 1 999.17 1044.85 23.90 o 8 8 1 658.49 648.16 24.74 o 10 8 1 3597.84 3558.72 53.83 o 12 8 1 918.62 879.61 25.70 o 14 8 1 2.16 9.75 10.92 o 16 8 1 26.00 45.62 19.33 o 18 8 1 1876.85 1807.35 57.47 o 20 8 1 208.28 177.96 29.54 o 22 8 1 38.91 22.05 53.25 o -19 9 1 574.44 616.12 47.09 o -17 9 1 37.82 44.39 31.26 o -15 9 1 208.02 168.21 27.39 o -13 9 1 1176.44 1213.58 36.47 o -11 9 1 2023.46 2064.43 44.44 o -9 9 1 2676.90 2844.12 57.12 o -7 9 1 38.38 27.59 13.26 o -5 9 1 555.58 525.29 21.55 o -3 9 1 8422.66 9044.07 119.02 o -1 9 1 4221.31 4231.28 61.30 o 1 9 1 770.97 771.48 22.62 o 3 9 1 439.61 456.07 18.94 o 5 9 1 2930.85 2952.98 53.78 o 7 9 1 1471.65 1577.60 35.17 o 9 9 1 1850.35 1929.59 43.18 o 11 9 1 471.79 505.69 20.41 o 13 9 1 47.77 29.97 20.66 o 15 9 1 1479.88 1371.75 44.34 o 17 9 1 0.54 -30.04 41.47 o 19 9 1 818.07 847.71 68.75 o -18 10 1 117.92 100.02 41.99 o -16 10 1 255.97 247.92 37.56 o -14 10 1 135.06 149.08 34.66 o -12 10 1 1054.82 1073.62 38.45 o -10 10 1 58.97 62.47 22.31 o -8 10 1 393.40 431.73 23.76 o -6 10 1 343.13 377.47 22.92 o -4 10 1 98.62 109.32 16.85 o -2 10 1 76.99 39.58 16.40 o 0 10 1 971.75 1030.28 31.64 o 2 10 1 0.73 20.52 17.69 o 4 10 1 871.08 977.48 29.10 o 6 10 1 528.97 511.61 24.00 o 8 10 1 3.67 19.71 16.42 o 10 10 1 29.24 51.47 25.51 o 12 10 1 4.12 -14.15 17.92 o 14 10 1 316.53 231.95 44.59 o 16 10 1 228.17 207.80 35.43 o 18 10 1 146.31 202.01 106.19 o -15 11 1 109.30 49.72 43.88 o -13 11 1 6.81 39.33 29.56 o -11 11 1 976.70 995.43 51.23 o -9 11 1 122.25 143.29 33.10 o -7 11 1 931.29 1028.00 46.55 o -5 11 1 190.75 165.10 24.08 o -3 11 1 180.31 207.54 24.59 o -1 11 1 105.18 111.24 22.28 o 1 11 1 26.89 -9.36 21.00 o 3 11 1 227.16 176.75 24.92 o 5 11 1 922.21 896.79 38.64 o 7 11 1 22.95 22.34 30.04 o 9 11 1 126.02 50.82 45.16 o 11 11 1 954.82 1002.11 65.63 o 13 11 1 77.62 117.34 38.11 o -10 12 1 22.19 35.90 35.23 o -8 12 1 121.27 145.22 41.20 o -6 12 1 76.92 86.65 34.33 o -4 12 1 4358.21 4801.46 136.88 o -2 12 1 84.34 78.17 34.42 o 0 12 1 544.14 523.62 40.90 o 2 12 1 24.12 16.67 35.91 o 4 12 1 68.11 82.43 33.80 o 6 12 1 1297.51 1498.06 67.96 o 8 12 1 0.24 -30.87 30.87 o 10 12 1 181.95 180.55 39.49 o -28 0 2 94.63 69.86 66.38 o -26 0 2 102.04 142.81 60.86 o -24 0 2 879.57 788.84 36.78 o -22 0 2 277.28 230.84 19.00 o -20 0 2 691.12 673.11 21.10 o -18 0 2 773.63 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