#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2206274.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_2206274_Fobs loop_ _publ_author_name 'Xu, Liang-Zhong' 'Yu, Guan-Ping' 'Zhang, Pu-Yong' 'Li, Chun-Li' _publ_section_title ; (Z)-1-(2,5-Dichlorophenyl)-2-(3-phenylthiazolidin-2-ylidene)ethanone ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2104 _journal_page_last o2105 _journal_volume 61 _journal_year 2005 _space_group_IT_number 43 _symmetry_space_group_name_Hall 'F 2 -2d' _symmetry_space_group_name_H-M 'F d d 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 26.0881 _cell_length_b 37.2036 _cell_length_c 6.5952 _exptl_crystal_F_000 2880.00 _reflns_d_resolution_high 0.7991 _[local]_cod_data_source_file rz6091Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 50505B in Fdd2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 544.45 _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' 'x+1/4, -y+1/4, z+1/4' '-x+1/4, y+1/4, z+1/4' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' 'x+1/4, -y+3/4, z+3/4' '-x+1/4, y+3/4, z+3/4' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' 'x+3/4, -y+1/4, z+3/4' '-x+3/4, y+1/4, z+3/4' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' 'x+3/4, -y+3/4, z+1/4' '-x+3/4, y+3/4, z+1/4' 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 6 6 -8 796.64 1375.97 552.79 o 2 8 -8 124.21 -245.00 510.58 o 4 8 -8 332.91 1628.72 609.97 o 2 10 -8 461.15 941.00 546.91 o 5 1 -7 2078.03 1662.38 463.82 o 7 1 -7 543.27 248.74 426.42 o 9 1 -7 432.53 648.46 312.75 o 11 1 -7 2571.97 2201.37 393.36 o 13 1 -7 680.24 826.35 501.49 o 15 1 -7 328.20 140.71 361.14 o 17 1 -7 614.34 -37.16 429.00 o 1 3 -7 666.05 357.22 352.41 o 3 3 -7 33.40 199.32 366.03 o 5 3 -7 984.88 1533.87 469.70 o 7 3 -7 227.41 -415.20 415.20 o 9 3 -7 336.12 2.94 481.99 o 11 3 -7 1695.23 2474.87 550.92 o 13 3 -7 1.65 35.67 351.57 o 15 3 -7 93.20 -244.79 376.49 o 17 3 -7 2046.72 2153.36 456.20 o 1 5 -7 2079.44 2399.81 328.66 o 3 5 -7 353.07 55.85 271.98 o 5 5 -7 3602.61 4074.20 537.83 o 7 5 -7 726.50 813.83 468.90 o 9 5 -7 50.63 -236.45 438.17 o 11 5 -7 602.15 547.45 457.68 o 13 5 -7 1044.38 357.48 529.28 o 15 5 -7 221.65 1087.68 606.23 o 1 7 -7 1366.79 721.43 285.83 o 3 7 -7 86.05 260.66 277.79 o 5 7 -7 3458.27 3283.91 382.61 o 7 7 -7 968.80 916.46 566.42 o 9 7 -7 2339.26 1622.84 541.30 o 11 7 -7 615.24 399.16 503.10 o 13 7 -7 188.67 -126.38 507.37 o 15 7 -7 121.01 1204.17 589.66 o 1 9 -7 204.77 -3.36 287.56 o 3 9 -7 34.93 100.32 295.82 o 5 9 -7 2447.45 2706.73 388.26 o 7 9 -7 104.62 -262.91 262.91 o 9 9 -7 431.99 580.96 334.18 o 11 9 -7 753.10 1365.55 597.41 o 13 9 -7 2000.24 2208.23 607.83 o 15 9 -7 143.87 -501.23 501.23 o 1 11 -7 1156.69 518.31 343.41 o 3 11 -7 481.33 253.40 319.93 o 5 11 -7 2161.75 2178.88 346.87 o 7 11 -7 571.37 51.71 297.01 o 9 11 -7 1322.14 1045.65 336.80 o 11 11 -7 3091.54 1943.07 382.09 o 13 11 -7 339.90 17.10 536.76 o 15 11 -7 224.81 -490.81 517.79 o 1 13 -7 2404.84 3160.57 383.96 o 3 13 -7 919.37 252.94 731.80 o 5 13 -7 2009.07 1672.31 359.15 o 7 13 -7 116.07 191.54 326.46 o 9 13 -7 737.82 284.10 610.10 o 11 13 -7 2001.39 2093.55 432.16 o 13 13 -7 1269.02 460.56 394.62 o 1 15 -7 223.91 106.80 521.67 o 3 15 -7 137.88 -121.68 316.00 o 5 15 -7 461.15 406.85 581.25 o 7 15 -7 783.56 503.70 539.83 o 9 15 -7 211.89 199.59 333.02 o 11 15 -7 633.50 1019.00 768.41 o 13 15 -7 565.51 368.48 378.93 o 1 17 -7 2045.12 1827.34 385.26 o 3 17 -7 4.96 -92.42 298.99 o 5 17 -7 747.37 42.13 319.87 o 7 17 -7 1022.75 674.63 382.50 o 9 17 -7 1080.04 748.52 573.90 o 11 17 -7 150.40 -359.24 359.24 o 1 19 -7 137.88 -57.87 333.91 o 3 19 -7 24.16 -251.77 343.20 o 5 19 -7 576.48 444.25 356.96 o 7 19 -7 615.23 1069.32 376.95 o 9 19 -7 852.69 733.62 375.43 o 1 21 -7 985.29 834.63 540.64 o 3 21 -7 152.73 224.95 704.55 o 5 21 -7 854.63 1358.38 411.69 o 7 21 -7 1289.24 966.49 384.76 o 1 23 -7 234.49 452.96 362.52 o 3 23 -7 200.78 280.23 374.44 o 5 23 -7 1227.16 1286.86 411.92 o 2 0 -6 902.09 823.50 223.73 o 6 0 -6 14992.62 15527.88 757.45 o 10 0 -6 1611.08 1315.05 397.03 o 14 0 -6 456.81 32.86 430.69 o 18 0 -6 288.76 233.25 505.77 o 22 0 -6 3478.73 4118.56 741.15 o 0 2 -6 14780.24 15313.11 505.33 o 2 2 -6 2267.22 2375.21 228.41 o 4 2 -6 2224.44 1826.42 283.77 o 6 2 -6 1616.15 1079.67 207.59 o 8 2 -6 2529.14 2398.86 303.78 o 10 2 -6 475.46 244.10 249.29 o 12 2 -6 438.56 280.66 278.78 o 14 2 -6 74.42 428.29 290.15 o 16 2 -6 1270.32 1733.35 396.49 o 18 2 -6 231.99 -62.98 322.29 o 20 2 -6 1542.51 2065.54 432.24 o 22 2 -6 400.32 599.95 423.46 o 2 4 -6 4548.28 4615.20 655.66 o 4 4 -6 226.60 11.62 171.31 o 6 4 -6 9179.32 9558.55 344.96 o 8 4 -6 974.76 564.66 203.51 o 10 4 -6 3608.79 4284.08 303.35 o 12 4 -6 59.92 -246.90 246.90 o 14 4 -6 234.90 552.58 296.18 o 16 4 -6 77.83 120.66 451.26 o 18 4 -6 1360.52 1524.07 452.20 o 20 4 -6 187.15 375.82 461.42 o 22 4 -6 3559.93 4863.51 1078.33 o 0 6 -6 14614.35 14659.55 738.21 o 2 6 -6 1941.16 1822.32 271.34 o 4 6 -6 360.63 24.46 216.68 o 6 6 -6 541.04 251.62 218.96 o 8 6 -6 795.05 544.15 195.98 o 10 6 -6 2210.28 2393.11 323.57 o 12 6 -6 799.90 606.42 226.04 o 14 6 -6 183.26 -136.31 209.12 o 16 6 -6 1969.28 2079.17 371.23 o 18 6 -6 55.47 -39.29 360.93 o 20 6 -6 583.52 1067.94 420.79 o 2 8 -6 1733.30 1260.63 255.33 o 4 8 -6 5211.77 5882.92 406.67 o 6 8 -6 2218.06 2393.43 292.75 o 8 8 -6 2377.38 2230.35 333.27 o 10 8 -6 4322.42 4166.41 379.80 o 12 8 -6 1499.99 2204.54 271.00 o 14 8 -6 323.50 -109.59 240.19 o 16 8 -6 204.12 448.81 259.40 o 18 8 -6 89.52 -50.62 334.07 o 20 8 -6 118.85 -122.63 400.52 o 0 10 -6 11741.92 11935.13 681.04 o 2 10 -6 538.17 298.69 420.67 o 4 10 -6 32.12 66.81 228.93 o 6 10 -6 2470.76 2473.70 385.14 o 8 10 -6 63.29 -166.90 246.05 o 10 10 -6 369.91 44.65 240.90 o 12 10 -6 1392.77 1036.45 519.66 o 14 10 -6 629.07 591.12 299.91 o 16 10 -6 5497.90 6615.76 502.94 o 18 10 -6 761.49 208.14 288.31 o 20 10 -6 960.09 841.72 410.74 o 2 12 -6 9.79 -190.81 222.93 o 4 12 -6 3666.01 3991.52 368.53 o 6 12 -6 5268.29 5710.88 464.22 o 8 12 -6 414.75 917.17 572.96 o 10 12 -6 1787.09 1074.67 293.54 o 12 12 -6 114.32 -62.73 296.97 o 14 12 -6 414.42 -91.98 301.94 o 16 12 -6 562.66 111.04 335.75 o 18 12 -6 340.81 273.58 438.44 o 20 12 -6 969.80 1121.41 407.15 o 0 14 -6 704.02 299.77 363.10 o 2 14 -6 3779.74 3182.86 344.35 o 4 14 -6 603.73 348.47 259.11 o 6 14 -6 9328.80 9239.49 471.34 o 8 14 -6 768.45 754.99 300.10 o 10 14 -6 1843.89 1538.90 315.07 o 12 14 -6 778.22 1139.49 307.64 o 14 14 -6 1458.65 1183.55 344.25 o 16 14 -6 1360.38 1142.24 557.47 o 18 14 -6 525.17 754.20 380.18 o 20 14 -6 3.79 442.98 526.34 o 2 16 -6 296.06 505.90 270.89 o 4 16 -6 1884.08 1428.56 304.41 o 6 16 -6 2918.82 2692.28 745.03 o 8 16 -6 1012.71 632.39 294.16 o 10 16 -6 612.02 516.00 279.50 o 12 16 -6 1587.18 1213.53 333.66 o 14 16 -6 2188.19 2051.14 397.30 o 16 16 -6 1597.39 865.92 535.43 o 18 16 -6 434.88 183.92 349.26 o 0 18 -6 948.88 623.33 429.89 o 2 18 -6 3783.86 4118.08 397.70 o 4 18 -6 1416.90 1340.36 327.89 o 6 18 -6 733.69 1081.64 325.96 o 8 18 -6 136.58 -211.34 285.00 o 10 18 -6 2136.27 2004.49 364.71 o 12 18 -6 613.69 124.52 364.43 o 14 18 -6 823.31 680.43 414.93 o 16 18 -6 1693.66 1934.08 1474.02 o 18 18 -6 500.77 293.63 530.35 o 2 20 -6 104.20 -95.11 266.01 o 4 20 -6 1444.96 1557.76 333.06 o 6 20 -6 706.74 370.56 289.45 o 8 20 -6 630.77 350.76 306.02 o 10 20 -6 318.15 486.94 302.61 o 12 20 -6 2109.47 2417.09 394.62 o 14 20 -6 2.80 -186.46 381.00 o 16 20 -6 1631.43 1715.47 411.50 o 0 22 -6 44.27 150.15 408.52 o 2 22 -6 3006.93 2842.28 665.01 o 4 22 -6 1081.36 646.40 303.33 o 6 22 -6 2404.62 2902.71 414.62 o 8 22 -6 50.65 -193.64 422.14 o 10 22 -6 3744.41 4461.82 457.34 o 12 22 -6 72.17 299.22 359.80 o 14 22 -6 301.05 22.16 360.46 o 16 22 -6 622.29 692.53 597.95 o 2 24 -6 440.74 -125.15 458.61 o 4 24 -6 944.65 977.05 343.60 o 6 24 -6 37.03 -5.20 306.88 o 8 24 -6 25.08 153.41 307.74 o 10 24 -6 152.94 104.18 329.50 o 12 24 -6 1186.23 1364.71 506.84 o 14 24 -6 48.97 347.36 455.81 o 0 26 -6 724.62 848.02 515.65 o 2 26 -6 385.27 721.31 359.75 o 4 26 -6 276.26 350.10 317.20 o 6 26 -6 1473.46 1125.09 350.25 o 8 26 -6 25.07 -56.36 349.07 o 10 26 -6 1454.25 1768.51 402.18 o 12 26 -6 148.98 571.05 383.23 o 2 28 -6 15.39 -150.13 329.78 o 4 28 -6 1312.93 1178.00 965.18 o 6 28 -6 175.58 720.46 383.24 o 8 28 -6 495.43 761.82 371.62 o 10 28 -6 288.23 135.18 802.47 o 0 30 -6 461.04 302.45 554.66 o 2 30 -6 58.53 -112.02 382.75 o 4 30 -6 300.45 -363.52 363.52 o 6 30 -6 694.39 210.51 394.57 o 1 1 -5 7161.11 7710.69 223.67 o 3 1 -5 24.19 -4.72 106.13 o 5 1 -5 8168.84 7804.50 272.38 o 7 1 -5 8840.35 8329.46 341.71 o 9 1 -5 2321.81 2085.43 205.51 o 11 1 -5 670.97 296.97 137.17 o 13 1 -5 1776.33 1355.28 208.37 o 15 1 -5 1498.03 1141.16 284.96 o 17 1 -5 3497.07 3418.53 375.29 o 19 1 -5 1271.53 1737.70 368.49 o 21 1 -5 819.84 1023.09 485.73 o 23 1 -5 339.18 -371.65 371.65 o 25 1 -5 365.28 193.97 492.81 o 1 3 -5 618.68 469.08 116.98 o 3 3 -5 4375.26 4850.53 196.53 o 5 3 -5 18778.61 18294.26 362.04 o 7 3 -5 1018.63 1018.44 173.00 o 9 3 -5 7383.19 7505.53 288.26 o 11 3 -5 14708.97 14640.17 410.60 o 13 3 -5 777.63 382.94 219.20 o 15 3 -5 110.06 140.10 313.97 o 17 3 -5 1611.07 1805.79 371.22 o 19 3 -5 359.53 198.67 294.69 o 21 3 -5 1352.75 724.69 376.59 o 23 3 -5 540.43 667.18 354.07 o 25 3 -5 365.87 -273.27 376.02 o 1 5 -5 15881.48 16285.62 332.57 o 3 5 -5 14060.40 13904.07 306.59 o 5 5 -5 2255.66 1990.32 192.37 o 7 5 -5 2576.07 2369.30 280.42 o 9 5 -5 867.05 637.98 167.86 o 11 5 -5 4960.42 5749.42 301.58 o 13 5 -5 9658.71 9523.96 350.15 o 15 5 -5 1777.36 1517.49 225.91 o 17 5 -5 1719.38 1771.37 257.23 o 19 5 -5 100.01 -34.38 237.79 o 21 5 -5 337.12 276.94 332.13 o 23 5 -5 501.59 743.19 546.11 o 25 5 -5 516.23 159.61 407.96 o 1 7 -5 1482.37 1599.02 263.44 o 3 7 -5 2100.41 2202.91 194.37 o 5 7 -5 2308.53 2265.24 209.55 o 7 7 -5 2140.04 2162.33 212.40 o 9 7 -5 6749.50 6357.05 280.27 o 11 7 -5 6494.57 6568.72 300.97 o 13 7 -5 3977.38 4365.81 279.20 o 15 7 -5 843.94 893.97 205.98 o 17 7 -5 681.55 1189.69 332.87 o 19 7 -5 813.24 441.56 240.36 o 21 7 -5 512.31 685.28 303.80 o 23 7 -5 2986.16 3060.49 374.83 o 25 7 -5 76.12 -409.87 409.87 o 1 9 -5 8938.97 8880.20 386.91 o 3 9 -5 3768.43 4197.98 447.52 o 5 9 -5 6048.62 5808.34 255.20 o 7 9 -5 1914.31 1828.03 192.96 o 9 9 -5 357.94 212.14 161.13 o 11 9 -5 5844.58 6037.27 359.75 o 13 9 -5 1760.29 1329.06 246.90 o 15 9 -5 7695.75 7742.72 365.18 o 17 9 -5 531.31 631.44 234.54 o 19 9 -5 650.54 270.95 242.64 o 21 9 -5 393.44 225.54 274.35 o 23 9 -5 94.97 111.05 291.75 o 25 9 -5 1158.71 1019.72 428.55 o 1 11 -5 1697.92 1713.54 235.64 o 3 11 -5 1794.58 1593.83 331.30 o 5 11 -5 4325.76 4683.62 387.94 o 7 11 -5 2202.59 2116.64 289.10 o 9 11 -5 8683.77 7964.64 397.57 o 11 11 -5 2444.53 2515.07 235.23 o 13 11 -5 748.13 497.69 193.39 o 15 11 -5 601.72 494.90 260.63 o 17 11 -5 690.85 654.20 240.15 o 19 11 -5 734.19 715.65 256.29 o 21 11 -5 3233.14 3522.10 365.65 o 23 11 -5 1739.25 1743.18 450.55 o 1 13 -5 6267.63 6202.60 347.30 o 3 13 -5 3279.79 3469.57 533.56 o 5 13 -5 3274.02 3560.97 379.66 o 7 13 -5 718.43 415.00 224.60 o 9 13 -5 3360.84 2922.32 312.46 o 11 13 -5 1092.19 1372.25 356.28 o 13 13 -5 4392.74 4375.95 311.11 o 15 13 -5 1215.35 1236.88 235.91 o 17 13 -5 1954.11 1665.66 263.27 o 19 13 -5 674.66 96.56 259.77 o 21 13 -5 160.81 203.06 278.44 o 23 13 -5 60.98 -280.54 280.54 o 1 15 -5 1660.77 1448.99 263.91 o 3 15 -5 5040.36 5115.27 372.65 o 5 15 -5 868.86 681.30 240.81 o 7 15 -5 1129.95 1545.33 271.66 o 9 15 -5 8822.72 8129.03 425.36 o 11 15 -5 616.10 209.13 231.13 o 13 15 -5 23.98 25.13 412.39 o 15 15 -5 567.44 221.00 264.39 o 17 15 -5 1579.90 1587.70 306.09 o 19 15 -5 475.00 410.67 269.75 o 21 15 -5 1938.88 1814.25 315.68 o 23 15 -5 303.30 563.16 421.50 o 1 17 -5 372.00 22.52 218.10 o 3 17 -5 827.18 693.03 259.96 o 5 17 -5 2131.63 2226.14 289.23 o 7 17 -5 899.23 827.89 238.01 o 9 17 -5 49.92 -233.42 233.42 o 11 17 -5 2507.23 2754.35 324.38 o 13 17 -5 8407.31 7641.76 445.11 o 15 17 -5 235.51 -208.31 306.99 o 17 17 -5 1762.60 2034.90 384.36 o 19 17 -5 1861.69 1496.95 377.18 o 21 17 -5 98.05 -111.12 324.66 o 23 17 -5 395.78 -502.30 550.12 o 1 19 -5 493.33 427.74 239.54 o 3 19 -5 5730.10 6505.22 426.96 o 5 19 -5 458.50 318.39 238.69 o 7 19 -5 3956.32 3451.30 599.95 o 9 19 -5 859.59 849.96 266.41 o 11 19 -5 1703.36 1408.25 305.73 o 13 19 -5 2541.19 2212.26 341.10 o 15 19 -5 14.96 -82.18 369.64 o 17 19 -5 49.31 -68.98 293.21 o 19 19 -5 596.43 1211.46 578.44 o 21 19 -5 101.64 -346.42 346.42 o 1 21 -5 5073.51 5575.56 415.44 o 3 21 -5 317.24 -229.75 229.75 o 5 21 -5 1699.35 2062.82 306.57 o 7 21 -5 852.43 963.88 281.47 o 9 21 -5 1392.20 1637.13 315.04 o 11 21 -5 2217.13 1380.27 308.68 o 13 21 -5 261.88 345.66 298.86 o 15 21 -5 4820.64 5143.66 671.15 o 17 21 -5 752.41 539.33 338.24 o 19 21 -5 274.50 143.14 405.31 o 21 21 -5 463.88 379.66 393.25 o 1 23 -5 477.15 483.04 257.57 o 3 23 -5 1532.16 1306.49 297.45 o 5 23 -5 3539.68 3712.55 375.19 o 7 23 -5 7802.05 7526.46 455.56 o 9 23 -5 2241.73 2494.46 351.81 o 11 23 -5 568.74 404.30 309.39 o 13 23 -5 835.67 337.93 298.47 o 15 23 -5 703.96 435.36 324.60 o 17 23 -5 1360.05 1149.36 356.81 o 19 23 -5 35.28 -152.81 361.27 o 1 25 -5 1855.31 1418.40 456.21 o 3 25 -5 1566.08 1295.54 307.44 o 5 25 -5 72.06 218.06 268.98 o 7 25 -5 503.45 467.28 284.75 o 9 25 -5 1565.69 2058.35 339.72 o 11 25 -5 232.04 452.07 322.57 o 13 25 -5 564.34 811.14 335.54 o 15 25 -5 572.29 7.71 393.82 o 17 25 -5 433.44 234.83 357.83 o 19 25 -5 1291.09 856.04 651.11 o 1 27 -5 840.98 859.72 296.59 o 3 27 -5 2062.01 2683.50 360.94 o 5 27 -5 512.90 188.59 279.92 o 7 27 -5 2435.27 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