#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:52:03 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181304 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/82/2238264.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_2238264_Fobs loop_ _publ_author_name 'Dal, Hakan' _publ_section_title ; 3-[(5-Chloro-2-hydroxybenzylidene)amino]-2-sulfanylidene-1,3-thiazolidin-4-one ; _journal_coeditor_code SU2611 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1128 _journal_volume 69 _journal_year 2013 _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 110.409 _cell_angle_gamma 90.000 _cell_length_a 9.8506 _cell_length_b 10.0936 _cell_length_c 12.1096 _exptl_crystal_F_000 584.00 _reflns_d_resolution_high 0.7480 _cod_data_source_file su2611Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' YS_GOKCECl_0m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 215.09 _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 2959.51 2312.43 41.58 o 2 0 0 36.90 38.37 3.60 o 3 0 0 263.23 277.62 31.72 o 4 0 0 43.09 36.68 13.08 o 5 0 0 993.45 1232.64 25.51 o 6 0 0 3712.94 3613.37 43.88 o 7 0 0 6814.05 6517.36 73.50 o 8 0 0 3315.89 3283.10 44.78 o 9 0 0 30.95 25.27 5.48 o 10 0 0 146.84 167.02 11.38 o 11 0 0 39.26 42.01 16.72 o 12 0 0 4.52 -12.43 12.00 o 1 1 0 2069.38 2087.21 15.59 o 2 1 0 2446.77 2504.33 23.87 o 3 1 0 8874.15 8728.47 67.34 o 4 1 0 8763.87 9008.24 71.01 o 5 1 0 283.56 258.58 6.71 o 6 1 0 403.85 393.27 10.10 o 7 1 0 280.44 289.23 8.64 o 8 1 0 29.94 23.48 4.13 o 9 1 0 1309.03 1286.13 18.07 o 10 1 0 641.33 634.83 14.86 o 11 1 0 699.54 742.23 24.30 o 12 1 0 424.43 455.16 41.80 o 0 2 0 10274.87 9889.80 192.92 o 1 2 0 93.32 117.60 2.30 o 2 2 0 4203.89 4322.69 29.41 o 3 2 0 956.34 952.95 10.02 o 4 2 0 819.13 957.45 10.90 o 5 2 0 730.66 710.32 15.09 o 6 2 0 780.58 794.84 13.22 o 7 2 0 376.47 369.85 11.34 o 8 2 0 536.38 530.05 17.94 o 9 2 0 1461.45 1386.37 33.23 o 10 2 0 775.00 809.00 43.34 o 11 2 0 16.59 12.68 7.24 o 12 2 0 62.69 47.96 10.17 o 1 3 0 377.36 398.88 4.41 o 2 3 0 2446.69 2548.50 20.35 o 3 3 0 341.80 363.84 6.02 o 4 3 0 2289.26 2421.22 26.90 o 5 3 0 13.63 22.25 3.14 o 6 3 0 1326.90 1346.73 18.10 o 7 3 0 311.89 325.98 9.22 o 8 3 0 14.12 10.17 4.41 o 9 3 0 4.29 4.55 4.64 o 10 3 0 1086.77 1029.84 27.73 o 11 3 0 41.98 51.90 9.39 o 12 3 0 11.05 6.86 13.29 o 0 4 0 5019.15 5220.45 51.38 o 1 4 0 27.60 26.47 1.23 o 2 4 0 581.01 576.16 6.15 o 3 4 0 162.46 199.38 4.88 o 4 4 0 330.98 325.33 6.46 o 5 4 0 67.66 99.04 5.17 o 6 4 0 8.74 0.22 2.88 o 7 4 0 1038.37 977.76 18.88 o 8 4 0 667.61 678.07 27.89 o 9 4 0 0.23 -1.33 5.11 o 10 4 0 173.87 222.57 15.51 o 11 4 0 41.42 35.84 8.98 o 1 5 0 962.79 963.82 11.70 o 2 5 0 29.75 31.18 1.97 o 3 5 0 3719.19 3594.21 28.11 o 4 5 0 7793.81 7629.72 57.77 o 5 5 0 72.50 66.08 4.84 o 6 5 0 13.13 16.21 4.31 o 7 5 0 187.45 172.82 9.31 o 8 5 0 117.78 126.94 8.81 o 9 5 0 3.81 8.42 5.98 o 10 5 0 817.59 800.44 25.06 o 11 5 0 216.10 259.96 24.86 o 0 6 0 4017.24 3774.05 46.34 o 1 6 0 2645.26 2640.26 24.36 o 2 6 0 31.77 25.83 2.06 o 3 6 0 28.91 39.79 2.55 o 4 6 0 94.13 102.78 4.10 o 5 6 0 885.72 852.20 12.46 o 6 6 0 1435.55 1454.22 22.86 o 7 6 0 556.47 608.07 31.99 o 8 6 0 459.64 481.23 16.71 o 9 6 0 463.45 479.19 24.09 o 10 6 0 632.14 661.92 29.06 o 11 6 0 225.26 249.78 22.41 o 1 7 0 120.57 126.49 7.25 o 2 7 0 1735.00 1729.76 22.61 o 3 7 0 802.43 803.42 14.30 o 4 7 0 217.63 208.70 8.07 o 5 7 0 205.72 187.18 9.65 o 6 7 0 1918.57 1987.08 38.73 o 7 7 0 223.78 243.57 12.48 o 8 7 0 464.85 447.41 16.43 o 9 7 0 726.33 776.24 30.41 o 10 7 0 203.01 196.45 19.55 o 0 8 0 10.43 5.14 5.57 o 1 8 0 657.74 711.47 16.52 o 2 8 0 351.21 356.88 11.50 o 3 8 0 1.55 1.46 8.36 o 4 8 0 713.49 745.54 25.06 o 5 8 0 38.74 52.03 7.26 o 6 8 0 345.81 366.42 15.25 o 7 8 0 4.87 7.59 7.08 o 8 8 0 8.98 18.97 8.78 o 9 8 0 42.07 19.28 9.24 o 1 9 0 90.85 88.25 7.44 o 2 9 0 720.22 756.69 26.15 o 3 9 0 778.87 777.41 30.01 o 4 9 0 145.48 162.99 28.72 o 5 9 0 210.30 226.25 17.46 o 6 9 0 279.05 259.46 19.03 o 7 9 0 0.02 3.43 11.15 o 8 9 0 444.35 435.99 32.58 o 9 9 0 55.19 52.68 16.51 o 0 10 0 251.55 221.55 14.65 o 1 10 0 91.67 88.62 10.86 o 2 10 0 855.75 838.54 45.66 o 3 10 0 179.10 172.06 15.34 o 4 10 0 85.60 79.60 11.29 o 5 10 0 406.41 395.44 55.73 o 6 10 0 173.55 172.77 22.29 o 7 10 0 5.64 -3.43 8.15 o 8 10 0 76.67 102.89 21.44 o 1 11 0 0.22 -1.59 10.07 o 2 11 0 1.01 -1.13 5.63 o 3 11 0 1.85 -7.36 5.63 o 4 11 0 5.50 -1.17 6.34 o 5 11 0 5.35 6.25 9.86 o 6 11 0 103.76 112.32 20.15 o 7 11 0 25.82 26.58 15.00 o 0 12 0 7.61 -0.43 12.43 o 1 12 0 176.66 161.01 20.30 o 2 12 0 413.62 439.40 22.77 o 3 12 0 16.58 9.86 7.69 o 4 12 0 131.32 131.00 17.79 o 5 12 0 220.01 221.21 25.72 o 1 13 0 1.85 -2.66 9.21 o 2 13 0 292.27 316.38 39.01 o 3 13 0 202.69 225.02 19.73 o -12 1 1 198.48 168.99 15.02 o -11 1 1 541.98 531.03 20.80 o -10 1 1 809.75 794.78 14.42 o -9 1 1 415.32 403.79 9.64 o -8 1 1 34.64 42.11 4.85 o -7 1 1 91.05 90.72 5.81 o -6 1 1 1476.18 1627.63 25.53 o -5 1 1 810.14 859.38 12.30 o -4 1 1 309.63 287.56 6.14 o -3 1 1 3819.08 3874.23 35.94 o -2 1 1 8.38 10.41 1.50 o -1 1 1 1588.62 1640.23 14.21 o 0 1 1 127.45 142.96 3.15 o 1 1 1 2357.86 2440.98 22.54 o 2 1 1 8.06 5.35 1.76 o 3 1 1 82.62 101.46 3.90 o 4 1 1 986.16 933.22 13.35 o 5 1 1 3279.52 3255.22 33.92 o 6 1 1 7.44 7.47 3.93 o 7 1 1 1535.02 1512.06 20.49 o 8 1 1 35.67 34.79 4.04 o 9 1 1 3.69 6.06 3.48 o 10 1 1 84.94 71.23 9.66 o 11 1 1 217.12 225.74 16.00 o -12 2 1 197.58 194.06 16.04 o -11 2 1 5.22 5.82 6.50 o -10 2 1 29.25 15.19 6.56 o -9 2 1 36.75 35.47 4.95 o -8 2 1 16.22 14.82 3.93 o -7 2 1 1078.75 1031.78 16.25 o -6 2 1 470.95 378.34 10.94 o -5 2 1 1639.92 1735.87 19.80 o -4 2 1 92.23 88.77 3.36 o -3 2 1 107.69 126.20 3.53 o -2 2 1 378.52 389.23 5.66 o -1 2 1 10046.13 10222.58 68.64 o 0 2 1 9.99 19.91 1.21 o 1 2 1 6524.93 6704.28 58.24 o 2 2 1 2554.34 2604.88 23.54 o 3 2 1 259.14 272.21 5.48 o 4 2 1 282.66 361.55 7.29 o 5 2 1 58.00 52.71 3.91 o 6 2 1 37.98 32.28 4.17 o 7 2 1 16.47 15.13 3.77 o 8 2 1 1344.60 1337.63 20.17 o 9 2 1 1096.01 1020.81 21.41 o 10 2 1 76.47 65.87 9.61 o 11 2 1 210.82 211.18 15.72 o -12 3 1 341.19 366.41 21.27 o -11 3 1 0.12 -3.93 7.60 o -10 3 1 169.87 168.54 13.45 o -9 3 1 1.06 3.39 4.20 o -8 3 1 300.28 282.41 14.05 o -7 3 1 584.43 569.04 14.03 o -6 3 1 46.70 44.81 4.18 o -5 3 1 1267.65 1316.26 16.66 o -4 3 1 856.38 896.19 15.15 o -3 3 1 122.35 164.10 4.49 o -2 3 1 2.72 4.35 1.15 o -1 3 1 10783.01 11291.48 86.34 o 0 3 1 580.82 625.14 7.79 o 1 3 1 78.49 85.95 2.06 o 2 3 1 41.46 39.95 2.41 o 3 3 1 1483.43 1585.24 18.30 o 4 3 1 1224.29 1365.16 15.76 o 5 3 1 78.15 88.18 4.75 o 6 3 1 277.47 287.27 7.97 o 7 3 1 725.93 670.66 23.64 o 8 3 1 75.41 63.57 6.51 o 9 3 1 211.90 253.80 15.14 o 10 3 1 210.55 208.13 15.31 o 11 3 1 0.88 0.89 6.37 o -12 4 1 28.41 25.53 8.83 o -11 4 1 331.08 343.17 19.77 o -10 4 1 660.32 686.52 27.34 o -9 4 1 146.47 151.58 9.85 o -8 4 1 115.01 111.45 8.05 o -7 4 1 501.20 471.88 11.21 o -6 4 1 938.17 885.62 16.57 o -5 4 1 191.86 195.67 6.46 o -4 4 1 283.17 269.63 5.40 o -3 4 1 1207.36 1224.03 12.60 o -2 4 1 471.21 466.94 6.41 o -1 4 1 312.32 376.25 4.88 o 0 4 1 47.58 34.30 1.85 o 1 4 1 2565.38 2558.57 23.23 o 2 4 1 296.15 307.62 7.26 o 3 4 1 3666.32 3958.25 31.66 o 4 4 1 960.01 926.46 12.25 o 5 4 1 0.17 -0.53 2.37 o 6 4 1 23.89 26.12 4.64 o 7 4 1 399.40 358.08 11.59 o 8 4 1 254.69 299.05 11.71 o 9 4 1 2112.14 2056.83 39.59 o 10 4 1 519.21 502.14 19.85 o 11 4 1 859.47 889.28 30.15 o -11 5 1 315.44 323.40 19.52 o -10 5 1 117.49 128.84 12.44 o -9 5 1 176.15 192.45 13.64 o -8 5 1 6.86 6.41 4.82 o -7 5 1 157.87 168.77 9.22 o -6 5 1 222.70 204.75 7.29 o -5 5 1 2510.92 2421.99 21.74 o -4 5 1 558.79 571.29 8.57 o -3 5 1 127.28 125.22 5.83 o -2 5 1 361.06 390.94 6.00 o -1 5 1 89.35 87.67 3.25 o 0 5 1 417.72 467.97 6.49 o 1 5 1 1975.47 2094.61 18.01 o 2 5 1 2106.07 2044.75 14.71 o 3 5 1 2813.86 2827.08 24.26 o 4 5 1 61.27 45.23 4.99 o 5 5 1 630.88 636.74 13.31 o 6 5 1 8.74 6.56 3.84 o 7 5 1 118.04 133.02 8.40 o 8 5 1 980.07 954.88 22.34 o 9 5 1 1744.82 1733.12 36.08 o 10 5 1 134.97 145.02 13.31 o 11 5 1 507.45 533.53 34.08 o -11 6 1 452.02 449.14 29.03 o -10 6 1 72.16 92.37 13.77 o -9 6 1 321.76 282.24 20.76 o -8 6 1 462.17 465.73 15.71 o -7 6 1 71.91 78.21 7.56 o -6 6 1 1461.79 1400.41 19.36 o -5 6 1 1283.53 1301.30 15.31 o -4 6 1 342.71 345.54 6.41 o -3 6 1 102.68 111.74 3.95 o -2 6 1 1606.11 1663.77 15.47 o -1 6 1 2058.10 2047.35 21.48 o 0 6 1 1271.07 1432.16 14.55 o 1 6 1 3724.00 3896.78 31.07 o 2 6 1 279.52 264.30 7.26 o 3 6 1 765.60 757.01 27.62 o 4 6 1 0.15 -1.93 2.45 o 5 6 1 2337.90 2408.42 29.92 o 6 6 1 668.40 694.74 21.77 o 7 6 1 430.09 450.38 19.45 o 8 6 1 130.55 159.71 11.63 o 9 6 1 515.21 570.48 66.02 o 10 6 1 174.99 165.59 17.82 o -10 7 1 704.90 717.64 31.21 o -9 7 1 1584.45 1722.50 46.50 o -8 7 1 819.00 851.03 22.33 o -7 7 1 89.07 90.05 8.64 o -6 7 1 43.51 63.19 6.23 o -5 7 1 84.84 83.79 6.31 o -4 7 1 283.21 294.80 7.52 o -3 7 1 2775.98 2783.69 27.63 o -2 7 1 1043.73 964.46 15.41 o -1 7 1 1050.75 1131.13 16.28 o 0 7 1 278.37 303.45 6.61 o 1 7 1 22.71 40.65 3.19 o 2 7 1 13.17 10.52 2.83 o 3 7 1 620.70 654.81 16.94 o 4 7 1 858.65 834.31 25.12 o 5 7 1 2681.07 2629.48 42.02 o 6 7 1 559.30 604.03 22.87 o 7 7 1 5.85 6.70 8.79 o 8 7 1 44.20 43.32 9.86 o 9 7 1 76.10 78.49 18.86 o 10 7 1 28.78 33.44 15.43 o -10 8 1 137.85 151.26 17.94 o -9 8 1 390.24 466.03 24.37 o -8 8 1 740.59 810.46 37.30 o -7 8 1 899.88 998.60 51.23 o -6 8 1 168.35 176.95 12.56 o -5 8 1 1686.98 1779.60 32.66 o -4 8 1 2632.12 2538.94 50.48 o -3 8 1 1266.86 1292.10 27.99 o -2 8 1 564.19 606.89 15.51 o -1 8 1 1449.91 1454.90 44.80 o 0 8 1 1178.93 1173.84 34.17 o 1 8 1 72.01 65.78 6.07 o 2 8 1 1.83 8.08 5.63 o 3 8 1 4283.59 4428.15 73.07 o 4 8 1 325.96 338.67 29.00 o 5 8 1 20.97 10.26 8.70 o 6 8 1 198.71 200.28 18.22 o 7 8 1 470.65 523.04 23.64 o 8 8 1 70.78 63.94 11.67 o 9 8 1 40.11 47.82 11.51 o -9 9 1 49.08 47.59 16.29 o -8 9 1 182.91 208.35 26.58 o -6 9 1 535.97 529.02 31.72 o -5 9 1 1056.51 1062.94 59.16 o -4 9 1 440.35 428.05 19.90 o -3 9 1 40.14 39.46 8.42 o -2 9 1 0.86 -2.20 4.06 o -1 9 1 1017.84 1019.67 21.39 o 0 9 1 1979.57 1974.19 34.05 o 1 9 1 802.08 836.83 83.38 o 2 9 1 208.29 203.40 15.46 o 3 9 1 19.66 1.65 5.55 o 4 9 1 2.45 5.26 6.21 o 5 9 1 414.14 399.02 20.68 o 6 9 1 534.24 532.88 32.15 o 7 9 1 1225.56 1393.29 56.16 o 8 9 1 92.57 86.36 15.86 o -8 10 1 120.05 -7.29 6.43 o -7 10 1 0.01 -12.86 8.57 o -6 10 1 4.02 -0.86 10.29 o -5 10 1 7.83 11.58 7.28 o -4 10 1 33.13 31.83 8.76 o -3 10 1 89.30 71.90 10.55 o -2 10 1 813.32 779.29 39.44 o -1 10 1 595.32 577.69 17.43 o 0 10 1 138.35 156.32 13.70 o 1 10 1 2.98 0.74 5.18 o 2 10 1 453.48 439.72 20.13 o 3 10 1 338.50 289.05 18.39 o 4 10 1 32.64 37.48 11.36 o 5 10 1 734.62 718.44 59.59 o 6 10 1 129.49 147.22 16.03 o 7 10 1 713.06 775.53 42.44 o -7 11 1 200.67 197.20 26.58 o -6 11 1 151.40 174.05 23.58 o -5 11 1 1111.26 1211.09 48.87 o -4 11 1 396.52 476.27 22.75 o -3 11 1 348.79 379.10 20.61 o -2 11 1 887.81 909.68 29.65 o -1 11 1 31.59 14.08 8.01 o 0 11 1 22.18 14.82 17.36 o 1 11 1 452.60 485.19 26.15 o 2 11 1 927.09 921.87 50.37 o 3 11 1 2469.00 2451.94 55.31 o 4 11 1 167.38 156.83 16.16 o 5 11 1 380.95 467.29 37.30 o 6 11 1 39.16 32.15 14.58 o -5 12 1 222.23 235.79 26.58 o -4 12 1 164.56 175.95 17.41 o -3 12 1 4.44 5.08 7.20 o -2 12 1 178.03 183.65 22.29 o -1 12 1 125.22 130.40 18.32 o 0 12 1 15.60 12.21 9.82 o 1 12 1 53.77 49.68 13.72 o 2 12 1 169.60 169.61 25.29 o 3 12 1 19.86 25.42 9.12 o 4 12 1 208.17 207.98 24.22 o 5 12 1 645.28 694.45 30.14 o -3 13 1 0.04 -0.32 10.29 o -2 13 1 0.45 -0.41 9.24 o -1 13 1 497.10 518.49 33.55 o 0 13 1 699.60 697.12 49.94 o 1 13 1 740.24 677.11 51.66 o 2 13 1 13.77 22.39 9.09 o -12 0 2 1180.54 1279.34 85.31 o -11 0 2 2435.29 2412.03 55.23 o -10 0 2 87.86 108.66 9.05 o -9 0 2 204.60 207.66 10.14 o -8 0 2 723.78 736.67 23.58 o -7 0 2 1702.54 1632.34 35.54 o -6 0 2 4597.69 4734.10 70.89 o -5 0 2 5905.51 5904.36 129.04 o -4 0 2 1003.96 983.02 30.01 o -2 0 2 4644.17 4609.19 96.24 o -1 0 2 274.46 325.82 9.86 o 0 0 2 2824.02 2958.68 29.45 o 1 0 2 313.88 324.99 5.25 o 2 0 2 1795.79 1980.37 29.05 o 3 0 2 2158.08 2284.40 27.78 o 4 0 2 84.02 100.84 6.04 o 5 0 2 1177.80 1115.80 18.94 o 6 0 2 318.06 290.19 10.11 o 7 0 2 4.03 7.95 4.59 o 8 0 2 57.13 61.72 6.77 o 9 0 2 139.76 127.67 9.77 o 10 0 2 202.79 168.48 24.86 o 11 0 2 74.36 87.46 20.58 o -12 1 2 4.43 4.91 7.05 o -11 1 2 529.29 536.99 17.60 o -10 1 2 5.41 3.48 3.32 o -9 1 2 233.73 242.33 11.61 o -8 1 2 535.97 545.57 14.72 o -7 1 2 186.53 217.06 10.36 o -6 1 2 386.87 388.20 8.68 o -5 1 2 217.47 186.96 8.53 o -4 1 2 1229.22 1190.01 13.76 o -3 1 2 488.82 548.59 7.81 o -2 1 2 10024.53 9966.32 71.48 o -1 1 2 539.14 561.16 6.52 o 0 1 2 2587.71 2647.85 14.63 o 1 1 2 1069.48 1077.06 9.73 o 2 1 2 188.17 202.48 4.37 o 3 1 2 606.17 632.03 10.66 o 4 1 2 446.76 404.46 7.69 o 5 1 2 513.50 527.29 10.66 o 6 1 2 104.38 106.62 5.85 o 7 1 2 147.76 151.27 7.68 o 8 1 2 464.00 469.47 10.24 o 9 1 2 52.75 48.71 6.51 o 10 1 2 108.38 120.91 11.74 o 11 1 2 32.08 19.13 10.15 o -12 2 2 88.33 83.82 11.52 o -11 2 2 2.66 -3.88 6.56 o -10 2 2 453.10 459.60 12.99 o -9 2 2 2979.29 2920.21 34.57 o -8 2 2 1140.08 1067.44 17.64 o -7 2 2 3.13 4.68 3.22 o -6 2 2 1586.62 1504.40 21.21 o -5 2 2 3497.65 3470.84 32.82 o -4 2 2 177.06 145.25 6.49 o -3 2 2 7.25 6.62 1.27 o -2 2 2 46262.69 40673.47 669.71 o -1 2 2 1680.49 1714.75 14.36 o 0 2 2 424.45 457.94 4.61 o 1 2 2 1576.48 1614.01 12.90 o 2 2 2 9352.38 9459.64 72.44 o 3 2 2 2790.53 2912.17 26.29 o 4 2 2 1498.64 1508.14 18.45 o 5 2 2 2246.74 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