#------------------------------------------------------------------------------ #$Date: 2009-12-10 09:06:56 +0200 (Thu, 10 Dec 2009) $ #$Revision: 927 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2223755.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_2223755_Fobs loop_ _publ_author_name 'Liu, Wei-Wei' 'Sun, Ji-You' 'Tang, Li-Juan' 'Zhao, Yue-Qiang' 'Hu, Hong-Wen' _publ_section_title ; 2-(2-Chloro-3-quinolyl)-3-phenylthiazolidin-4-one ; _journal_coeditor_code GW2069 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2753 _journal_volume 65 _journal_year 2009 _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 110.379 _cell_angle_gamma 90.000 _cell_length_a 16.1192 _cell_length_b 12.7502 _cell_length_c 16.8949 _exptl_crystal_F_000 1408.00 _reflns_d_resolution_high 0.8402 _[local]_cod_data_source_file gw2069Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 379.66 _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 0 538.69 584.55 8.95 o 4 0 0 7082.55 6663.20 73.28 o 6 0 0 4367.30 3990.33 44.15 o 8 0 0 3543.01 3482.17 48.87 o 10 0 0 602.86 524.30 25.35 o 12 0 0 112.97 110.60 16.67 o 14 0 0 2099.91 2063.67 150.71 o 16 0 0 287.41 304.52 28.99 o 1 1 0 12360.36 11958.76 144.64 o 3 1 0 5849.73 5859.75 51.63 o 5 1 0 1438.97 1494.98 15.61 o 7 1 0 2877.43 2742.40 25.89 o 9 1 0 276.13 307.91 8.37 o 11 1 0 2302.43 2387.92 38.44 o 13 1 0 19.43 14.60 9.15 o 15 1 0 403.69 416.74 40.29 o 17 1 0 142.32 149.78 21.78 o 0 2 0 1639.70 1878.61 25.08 o 2 2 0 115.46 102.10 2.88 o 4 2 0 292.53 310.12 6.36 o 6 2 0 1634.67 1625.45 19.95 o 8 2 0 35.42 38.85 4.09 o 10 2 0 2043.06 2077.57 42.03 o 12 2 0 443.24 392.85 22.18 o 14 2 0 29.99 24.30 14.03 o 16 2 0 3.79 -4.97 14.44 o 1 3 0 74078.80 71537.73 622.54 o 3 3 0 24091.57 23960.24 178.96 o 5 3 0 1863.40 1852.48 28.00 o 7 3 0 6.11 3.94 3.17 o 9 3 0 1607.32 1574.40 20.54 o 11 3 0 424.91 397.59 23.37 o 13 3 0 135.46 175.02 14.16 o 15 3 0 114.92 156.75 15.54 o 17 3 0 0.25 7.73 11.76 o 0 4 0 131473.83 126709.29 1448.92 o 2 4 0 32433.67 31679.88 260.34 o 4 4 0 15.15 5.82 3.08 o 6 4 0 950.04 944.07 15.76 o 8 4 0 1952.01 1942.33 26.83 o 10 4 0 772.29 811.96 31.04 o 12 4 0 12.53 37.99 8.39 o 14 4 0 66.83 57.13 18.24 o 16 4 0 3.68 21.67 12.95 o 1 5 0 3.47 11.47 3.14 o 3 5 0 4553.12 4859.25 50.36 o 5 5 0 3696.72 3944.02 43.49 o 7 5 0 1.98 4.35 4.47 o 9 5 0 158.49 140.29 9.11 o 11 5 0 819.85 838.41 21.22 o 13 5 0 555.99 627.75 22.28 o 15 5 0 222.53 225.11 19.17 o 0 6 0 79.06 41.65 14.41 o 2 6 0 2584.08 2694.54 30.86 o 4 6 0 162.07 209.29 11.99 o 6 6 0 19.51 35.33 5.30 o 8 6 0 1.93 -1.18 6.36 o 10 6 0 1113.67 1141.98 62.82 o 12 6 0 1139.51 1247.34 50.10 o 14 6 0 26.53 46.91 16.44 o 16 6 0 6.11 14.27 12.84 o 1 7 0 9031.76 9521.24 93.21 o 3 7 0 15803.81 15682.89 136.20 o 5 7 0 887.57 819.59 14.06 o 7 7 0 217.14 233.59 11.58 o 9 7 0 241.56 272.32 26.30 o 11 7 0 113.80 108.61 49.31 o 13 7 0 234.36 203.34 32.94 o 15 7 0 119.63 126.28 37.50 o 0 8 0 2301.94 2311.65 57.03 o 2 8 0 2025.10 1970.15 28.73 o 4 8 0 3408.62 3577.03 47.26 o 6 8 0 18.07 11.53 6.57 o 8 8 0 987.84 1025.19 43.03 o 10 8 0 399.19 402.82 51.39 o 12 8 0 0.01 -6.06 9.06 o 14 8 0 81.05 109.29 20.84 o 1 9 0 32.37 37.85 7.54 o 3 9 0 334.98 333.89 13.87 o 5 9 0 37.24 18.56 9.77 o 7 9 0 872.88 814.60 22.83 o 9 9 0 5.35 52.78 30.56 o 11 9 0 509.23 534.02 23.21 o 13 9 0 52.44 54.79 22.92 o 0 10 0 30.11 16.59 11.81 o 2 10 0 206.98 232.39 13.08 o 4 10 0 1978.40 1925.57 42.66 o 6 10 0 656.52 614.12 19.70 o 8 10 0 84.20 45.84 30.56 o 10 10 0 421.55 402.82 56.95 o 12 10 0 11.43 2.78 33.34 o 1 11 0 1905.80 1844.05 38.18 o 3 11 0 66.36 66.72 9.80 o 5 11 0 841.86 824.79 23.12 o 7 11 0 188.57 114.48 13.45 o 9 11 0 0.41 0.83 16.18 o 11 11 0 1.20 6.95 33.34 o 0 12 0 44.26 43.22 17.17 o 2 12 0 524.00 497.69 21.20 o 4 12 0 54.87 55.45 10.37 o 6 12 0 3.61 2.26 9.13 o 8 12 0 14.48 4.33 16.35 o 10 12 0 8.65 12.95 27.09 o 1 13 0 7.06 -2.17 8.58 o 3 13 0 14.11 13.47 9.98 o 5 13 0 19.19 24.23 12.66 o 7 13 0 0.01 -14.90 14.90 o 9 13 0 11.23 18.32 19.53 o 0 14 0 56.67 82.74 21.54 o 2 14 0 5.79 -7.20 11.78 o 4 14 0 227.94 219.04 21.48 o 6 14 0 146.62 123.63 36.12 o 1 15 0 1.41 10.49 12.98 o -17 1 1 230.47 227.39 19.99 o -15 1 1 345.67 373.85 20.96 o -13 1 1 8.38 13.89 8.81 o -11 1 1 535.29 523.68 16.75 o -9 1 1 320.79 372.32 8.66 o -7 1 1 365.98 396.22 12.59 o -5 1 1 6021.51 5820.40 42.62 o -3 1 1 41569.21 39452.50 304.87 o -1 1 1 1339.58 1390.77 11.86 o 1 1 1 9855.53 9672.89 114.82 o 3 1 1 19850.94 19901.05 165.54 o 5 1 1 1442.83 1460.87 17.43 o 7 1 1 3.40 27.18 2.93 o 9 1 1 3166.33 3203.74 36.86 o 11 1 1 510.51 482.33 18.61 o 13 1 1 119.53 121.16 13.02 o 15 1 1 95.06 61.22 12.53 o 17 1 1 5.93 -5.93 11.05 o -18 2 1 54.01 82.10 15.48 o -16 2 1 79.40 69.11 13.44 o -14 2 1 3402.61 3278.34 60.64 o -12 2 1 5560.44 5545.32 83.65 o -10 2 1 2454.84 2315.99 38.03 o -8 2 1 4278.49 4203.30 50.88 o -6 2 1 4.25 7.67 2.02 o -4 2 1 10757.22 10781.03 87.57 o -2 2 1 16935.11 16566.96 124.08 o 0 2 1 50262.93 47768.43 456.21 o 2 2 1 35462.93 35348.26 413.52 o 4 2 1 2343.47 2254.35 48.71 o 6 2 1 6285.62 6318.98 63.71 o 8 2 1 1192.80 1097.64 16.21 o 10 2 1 1307.94 1268.44 27.89 o 12 2 1 208.33 213.08 18.04 o 14 2 1 1435.61 1440.75 36.72 o 16 2 1 242.22 268.01 21.25 o -17 3 1 10.50 -0.51 13.87 o -15 3 1 16.57 23.29 11.02 o -13 3 1 58.95 42.86 12.03 o -11 3 1 1.60 6.96 6.21 o -9 3 1 182.48 193.24 6.94 o -7 3 1 503.12 500.35 10.79 o -5 3 1 11.23 4.60 2.89 o -3 3 1 20663.24 20427.40 152.88 o -1 3 1 30209.42 30844.76 251.12 o 1 3 1 1799.94 1928.62 21.91 o 3 3 1 2648.71 2446.25 27.63 o 5 3 1 724.22 777.59 13.69 o 7 3 1 1549.85 1491.40 20.43 o 9 3 1 2519.93 2431.26 50.24 o 11 3 1 1.06 -4.88 6.22 o 13 3 1 755.41 697.89 25.29 o 15 3 1 11.88 8.44 10.03 o 17 3 1 47.05 40.47 13.03 o -16 4 1 0.81 -10.68 11.89 o -14 4 1 628.56 694.31 33.48 o -12 4 1 173.43 160.65 14.70 o -10 4 1 1145.44 1097.74 20.34 o -8 4 1 584.37 618.45 13.80 o -6 4 1 3917.53 3929.84 43.20 o -4 4 1 58.39 54.08 3.94 o -2 4 1 8333.46 8502.18 79.52 o 0 4 1 15454.13 15638.42 140.71 o 2 4 1 4238.16 4203.63 43.12 o 4 4 1 11680.78 11756.03 109.58 o 6 4 1 285.93 251.32 10.82 o 8 4 1 259.52 261.94 13.46 o 10 4 1 54.65 60.17 8.41 o 12 4 1 1487.85 1422.59 32.51 o 14 4 1 420.97 457.87 21.26 o 16 4 1 85.49 83.80 17.24 o -17 5 1 3.95 -4.27 13.27 o -15 5 1 1076.26 1002.05 35.70 o -13 5 1 49.27 58.45 12.07 o -11 5 1 352.18 296.40 14.05 o -9 5 1 143.61 138.15 16.04 o -7 5 1 7185.75 6906.40 72.75 o -5 5 1 131.04 101.52 6.16 o -3 5 1 3036.82 3224.92 35.76 o -1 5 1 2914.09 3305.97 39.11 o 1 5 1 35.11 47.56 4.13 o 3 5 1 2427.74 2477.11 29.59 o 5 5 1 432.72 428.99 10.45 o 7 5 1 420.88 380.53 11.70 o 9 5 1 689.97 705.75 19.81 o 11 5 1 307.41 317.06 29.06 o 13 5 1 500.87 509.22 19.51 o 15 5 1 46.43 34.78 12.14 o -16 6 1 79.28 29.46 14.30 o -14 6 1 479.06 461.93 30.60 o -12 6 1 3638.45 3717.11 71.86 o -10 6 1 242.10 239.40 11.87 o -8 6 1 6.68 4.47 5.72 o -6 6 1 396.87 378.01 8.95 o -4 6 1 1230.82 1390.91 18.78 o -2 6 1 5745.55 5990.02 63.40 o 0 6 1 16730.44 16381.44 150.72 o 2 6 1 11636.08 11779.01 97.34 o 4 6 1 1453.37 1512.00 22.35 o 6 6 1 4032.26 4015.45 51.13 o 8 6 1 796.48 706.11 34.61 o 10 6 1 1461.15 1440.26 32.11 o 12 6 1 2.15 -7.26 15.20 o 14 6 1 93.72 98.43 27.13 o 16 6 1 168.27 155.77 17.99 o -15 7 1 115.35 128.28 18.87 o -13 7 1 13.83 24.09 19.45 o -11 7 1 1398.50 1484.91 37.14 o -9 7 1 531.38 515.34 16.66 o -7 7 1 264.60 255.13 12.07 o -5 7 1 74.77 121.58 9.39 o -3 7 1 1284.12 1264.95 18.64 o -1 7 1 211.02 192.53 9.17 o 1 7 1 4870.19 4904.39 49.20 o 3 7 1 5093.33 5071.02 47.87 o 5 7 1 69.27 69.91 6.43 o 7 7 1 3.53 -3.52 6.26 o 9 7 1 5.47 -3.02 14.01 o 11 7 1 120.75 194.73 48.62 o 13 7 1 29.12 4.46 20.14 o 15 7 1 48.10 47.78 14.29 o -14 8 1 93.73 76.74 16.27 o -12 8 1 170.44 152.05 37.50 o -10 8 1 63.96 54.47 20.84 o -8 8 1 0.31 -11.45 11.87 o -6 8 1 135.64 107.48 10.10 o -4 8 1 892.19 1019.79 24.06 o -2 8 1 863.47 848.44 17.40 o 0 8 1 387.30 384.27 13.38 o 2 8 1 447.67 423.56 14.25 o 4 8 1 340.07 394.74 12.16 o 6 8 1 19.55 13.04 6.54 o 8 8 1 63.59 22.22 26.39 o 10 8 1 11.94 30.56 26.39 o 12 8 1 128.48 130.57 38.89 o 14 8 1 43.15 57.41 22.22 o -13 9 1 108.05 135.47 17.82 o -11 9 1 691.03 612.57 65.29 o -9 9 1 237.07 182.63 23.34 o -7 9 1 329.30 314.43 16.34 o -5 9 1 572.07 615.57 20.00 o -3 9 1 204.51 188.20 11.74 o -1 9 1 1489.44 1482.56 27.28 o 1 9 1 548.00 554.80 20.40 o 3 9 1 1562.96 1411.86 29.29 o 5 9 1 408.48 428.32 18.61 o 7 9 1 18.67 23.19 11.36 o 9 9 1 31.87 25.00 25.00 o 11 9 1 55.80 -11.11 25.00 o 13 9 1 80.34 95.84 41.67 o -12 10 1 80.57 62.51 38.89 o -10 10 1 482.62 488.95 61.12 o -8 10 1 13.21 11.11 16.67 o -6 10 1 262.24 248.17 15.18 o -4 10 1 291.52 293.33 19.29 o -2 10 1 2575.64 2527.62 40.36 o 0 10 1 28.24 8.98 7.78 o 2 10 1 1661.81 1514.51 29.76 o 4 10 1 1.79 7.56 7.21 o 6 10 1 69.43 117.77 10.93 o 8 10 1 75.56 58.87 36.81 o 10 10 1 118.17 139.76 25.43 o 12 10 1 34.69 -11.11 29.17 o -11 11 1 57.50 118.07 43.06 o -9 11 1 66.75 30.56 30.56 o -7 11 1 143.57 154.33 14.87 o -5 11 1 74.03 83.93 10.83 o -3 11 1 48.84 42.87 8.67 o -1 11 1 128.74 154.85 12.29 o 1 11 1 464.05 451.74 22.14 o 3 11 1 2577.21 2467.44 57.77 o 5 11 1 75.03 69.30 9.67 o 7 11 1 117.53 136.95 15.36 o 9 11 1 5.71 -7.77 17.68 o 11 11 1 10.83 -17.68 17.68 o -10 12 1 28.99 33.34 36.12 o -8 12 1 22.48 -10.03 19.45 o -6 12 1 7.29 -4.92 7.45 o -4 12 1 35.21 11.73 8.49 o -2 12 1 80.63 66.63 11.45 o 0 12 1 111.14 126.45 19.25 o 2 12 1 10.51 -0.50 8.22 o 4 12 1 1.54 -2.70 8.36 o 6 12 1 84.69 90.60 17.61 o 8 12 1 66.33 100.76 25.03 o 10 12 1 0.10 15.31 18.05 o -9 13 1 140.11 153.52 49.31 o -7 13 1 11.09 -5.44 14.15 o -5 13 1 93.79 75.54 14.88 o -3 13 1 537.83 464.62 22.31 o -1 13 1 9.16 12.55 9.63 o 1 13 1 60.33 68.94 14.64 o 3 13 1 457.49 492.17 28.99 o 5 13 1 242.81 172.63 25.77 o 7 13 1 25.53 55.56 30.56 o -6 14 1 1.73 -8.99 15.62 o -4 14 1 22.37 19.08 13.11 o -2 14 1 6.68 4.91 13.27 o 0 14 1 65.59 56.84 13.86 o 2 14 1 1.31 -11.08 11.08 o 4 14 1 272.02 247.66 22.65 o 6 14 1 97.69 98.62 36.12 o -1 15 1 5.31 -1.77 12.68 o 1 15 1 12.08 -2.79 12.61 o -18 0 2 214.91 334.92 89.59 o -16 0 2 10.65 21.39 21.53 o -14 0 2 5813.86 5806.06 161.82 o -12 0 2 16756.57 16533.71 239.06 o -10 0 2 441.19 444.99 26.64 o -8 0 2 308.30 301.20 9.80 o -6 0 2 813.94 934.31 15.42 o -4 0 2 1208.71 1207.16 18.43 o -2 0 2 525.44 703.64 17.68 o 0 0 2 21952.80 22218.29 261.31 o 2 0 2 795.32 863.55 16.63 o 4 0 2 49194.18 48650.25 561.01 o 6 0 2 69726.02 70351.79 781.42 o 8 0 2 4300.20 4235.87 60.78 o 10 0 2 602.27 537.38 31.25 o 12 0 2 502.77 509.68 52.09 o 14 0 2 1.50 5.24 12.32 o 16 0 2 2.31 -5.31 13.65 o -17 1 2 22.76 24.42 12.80 o -15 1 2 938.60 934.08 30.49 o -13 1 2 2342.55 2260.79 49.25 o -11 1 2 1185.58 1212.60 25.53 o -9 1 2 393.26 409.19 8.84 o -7 1 2 8602.28 8069.43 59.38 o -5 1 2 9970.19 9561.68 67.70 o -3 1 2 35670.88 33751.53 234.86 o -1 1 2 359.46 288.96 5.58 o 1 1 2 17779.34 16522.34 147.72 o 3 1 2 2079.59 2234.60 26.81 o 5 1 2 699.13 880.86 13.95 o 7 1 2 113.60 140.13 5.18 o 9 1 2 533.77 555.86 15.23 o 11 1 2 480.79 513.38 19.12 o 13 1 2 162.54 193.52 18.04 o 15 1 2 198.46 221.58 17.75 o 17 1 2 2.28 2.05 11.25 o -18 2 2 81.36 112.81 17.03 o -16 2 2 396.64 385.78 21.98 o -14 2 2 1.41 -3.50 9.25 o -12 2 2 21.09 26.35 7.65 o -10 2 2 232.35 251.93 10.42 o -8 2 2 2585.23 2538.74 24.54 o -6 2 2 3284.84 3161.57 27.48 o -4 2 2 12453.81 12268.89 93.25 o -2 2 2 10319.15 10070.48 70.12 o 0 2 2 5013.12 4723.15 49.38 o 2 2 2 244.16 210.74 5.09 o 4 2 2 5569.40 5507.83 59.95 o 6 2 2 2.94 12.33 3.80 o 8 2 2 274.11 261.35 9.06 o 10 2 2 4.34 -0.90 7.56 o 12 2 2 68.81 74.94 10.42 o 14 2 2 382.22 414.89 46.71 o 16 2 2 21.46 12.95 11.19 o -17 3 2 321.89 296.77 24.42 o -15 3 2 1474.72 1594.51 41.54 o -13 3 2 1248.88 1273.46 32.79 o -11 3 2 2169.94 2204.54 36.97 o -9 3 2 1085.86 1056.98 16.49 o -7 3 2 19.62 32.32 4.71 o -5 3 2 2042.86 1939.45 19.11 o -3 3 2 78.98 69.67 3.61 o -1 3 2 329.08 372.17 7.64 o 1 3 2 1457.42 1427.56 19.42 o 3 3 2 21704.98 21932.81 214.09 o 5 3 2 322.81 351.40 11.60 o 7 3 2 9376.97 9433.82 128.61 o 9 3 2 518.86 455.51 17.10 o 11 3 2 200.61 212.94 12.83 o 13 3 2 227.11 231.68 15.72 o 15 3 2 0.13 16.90 10.15 o -16 4 2 46.12 28.05 18.40 o -14 4 2 2231.65 2265.14 55.10 o -12 4 2 6276.43 6234.42 91.94 o -10 4 2 1572.65 1675.84 29.87 o -8 4 2 416.98 444.87 10.13 o -6 4 2 663.21 716.28 11.25 o -4 4 2 4219.13 4094.15 37.93 o -2 4 2 1408.99 1398.30 26.12 o 0 4 2 2398.86 2566.09 28.26 o 2 4 2 5772.37 5854.71 54.04 o 4 4 2 8795.92 8463.54 88.62 o 6 4 2 8227.85 8348.92 129.54 o 8 4 2 143.34 185.14 16.76 o 10 4 2 152.24 153.34 11.39 o 12 4 2 23.82 26.74 8.72 o 14 4 2 312.02 358.35 20.85 o 16 4 2 7.19 15.10 11.13 o -17 5 2 142.08 181.50 20.86 o -15 5 2 0.14 15.57 12.10 o -13 5 2 2704.25 2609.98 58.28 o -11 5 2 369.41 386.14 16.78 o -9 5 2 8.14 9.07 3.99 o -7 5 2 48.89 77.92 4.72 o -5 5 2 6840.19 6986.39 64.66 o -3 5 2 3213.60 3340.74 36.23 o -1 5 2 140.11 121.03 5.54 o 1 5 2 11279.95 12147.50 105.00 o 3 5 2 125.56 119.59 6.12 o 5 5 2 3284.95 3526.97 39.79 o 7 5 2 209.15 239.55 11.81 o 9 5 2 1043.84 576.12 165.30 o 11 5 2 1600.99 1480.57 46.85 o 13 5 2 225.84 195.16 16.64 o 15 5 2 18.59 7.88 10.81 o -16 6 2 36.55 30.55 13.36 o -14 6 2 300.29 316.92 21.99 o -12 6 2 738.07 760.59 28.13 o -10 6 2 4.31 0.74 7.60 o -8 6 2 66.13 68.33 5.42 o -6 6 2 548.04 695.12 13.05 o -4 6 2 9306.68 9932.12 84.13 o -2 6 2 2036.57 2213.51 27.66 o 0 6 2 6589.72 6961.66 69.07 o 2 6 2 11776.67 12197.17 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