#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/30/2213092.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_2213092_Fobs loop_ _publ_author_name 'Wang, Yong' 'Wang, Wei' 'Wang, Jing' 'Zhou, Xi-Fei' 'Mao, Ling-Ling' _publ_section_title ; 2,2'-(m-Phenylenedimethylenedithio)bis(1,3-thiazoline) ; _journal_coeditor_code AT2262 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2440 _journal_page_last o2441 _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 91.607 _cell_angle_gamma 90.000 _cell_length_a 24.4692 _cell_length_b 7.1954 _cell_length_c 9.0969 _exptl_crystal_F_000 712.00 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file at2262Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 60609A in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 256.55 _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 0 971.32 161.35 5.90 o 4 0 0 5033.40 5036.54 114.83 o 6 0 0 10439.01 10531.76 128.23 o 8 0 0 2151.35 2049.12 29.50 o 10 0 0 1910.34 1713.38 26.47 o 12 0 0 3546.41 3699.34 51.36 o 14 0 0 10640.73 10935.84 139.62 o 16 0 0 5526.83 5703.06 78.10 o 18 0 0 0.84 0.53 6.27 o 20 0 0 574.47 621.90 22.35 o 22 0 0 44.73 48.47 17.01 o 24 0 0 52.58 84.69 22.48 o 26 0 0 982.85 1114.42 52.42 o 28 0 0 1385.01 1283.93 60.40 o 1 1 0 6076.13 6227.52 218.01 o 3 1 0 3324.41 3265.72 115.30 o 5 1 0 427.64 420.55 6.99 o 7 1 0 2713.55 2963.18 35.18 o 9 1 0 8676.45 9187.95 111.15 o 11 1 0 1054.71 1022.07 20.71 o 13 1 0 6014.86 6066.01 86.92 o 15 1 0 73.02 105.04 7.33 o 17 1 0 3668.96 3663.55 42.45 o 19 1 0 129.56 121.23 11.63 o 21 1 0 790.30 799.32 27.63 o 23 1 0 301.67 321.18 27.56 o 25 1 0 114.93 94.51 15.93 o 27 1 0 673.52 679.73 31.46 o 0 2 0 1363.71 1356.82 26.24 o 2 2 0 2214.80 2318.68 33.30 o 4 2 0 13858.05 13691.37 288.00 o 6 2 0 3427.75 3311.15 61.64 o 8 2 0 202.09 298.08 9.10 o 10 2 0 2569.49 2593.57 39.45 o 12 2 0 1767.75 1634.93 28.06 o 14 2 0 9.28 -0.42 5.95 o 16 2 0 1017.65 960.40 17.33 o 18 2 0 2940.89 2856.39 36.52 o 20 2 0 679.82 746.48 16.56 o 22 2 0 91.58 83.15 17.11 o 24 2 0 254.31 263.26 38.16 o 26 2 0 315.21 300.33 24.61 o 28 2 0 0.04 7.00 15.63 o 1 3 0 3384.82 3792.17 59.71 o 3 3 0 176.90 146.05 7.21 o 5 3 0 134.09 100.46 6.75 o 7 3 0 11.51 35.31 13.44 o 9 3 0 1159.27 1230.55 22.63 o 11 3 0 830.86 730.97 17.00 o 13 3 0 1023.14 982.12 59.27 o 15 3 0 36.39 35.66 11.90 o 17 3 0 217.28 172.85 18.17 o 19 3 0 603.18 659.48 20.74 o 21 3 0 11.25 12.72 13.26 o 23 3 0 0.06 -1.10 13.66 o 25 3 0 2.89 0.95 14.81 o 27 3 0 440.97 493.27 37.86 o 0 4 0 7746.93 8610.38 149.42 o 2 4 0 654.92 664.92 14.46 o 4 4 0 201.97 250.89 9.08 o 6 4 0 649.09 750.96 23.27 o 8 4 0 115.72 129.61 9.71 o 10 4 0 699.91 686.08 27.25 o 12 4 0 727.58 673.10 24.72 o 14 4 0 853.26 828.87 29.18 o 16 4 0 1281.61 1281.09 38.90 o 18 4 0 88.23 93.77 16.60 o 20 4 0 31.60 26.78 13.84 o 22 4 0 67.45 51.70 17.32 o 24 4 0 0.26 4.65 14.81 o 1 5 0 49.71 49.19 7.15 o 3 5 0 546.50 571.50 14.93 o 5 5 0 393.80 387.90 27.20 o 7 5 0 190.70 213.25 10.27 o 9 5 0 752.05 701.12 34.69 o 11 5 0 31.84 29.74 11.57 o 13 5 0 477.43 459.92 22.83 o 15 5 0 148.46 168.40 18.73 o 17 5 0 0.21 14.00 14.00 o 19 5 0 35.01 28.36 15.16 o 21 5 0 45.67 73.90 19.74 o 23 5 0 57.08 79.23 19.50 o 0 6 0 352.26 372.26 29.41 o 2 6 0 91.40 95.30 9.71 o 4 6 0 1.80 -7.21 6.84 o 6 6 0 55.98 50.90 10.12 o 8 6 0 85.81 85.85 11.73 o 10 6 0 141.54 153.50 14.20 o 12 6 0 7.53 -3.84 12.22 o 14 6 0 200.63 145.74 33.21 o 16 6 0 348.17 300.80 22.55 o 18 6 0 10.89 8.63 16.54 o 20 6 0 36.04 16.18 17.65 o 1 7 0 423.16 397.58 15.72 o 3 7 0 8.76 -1.99 9.52 o 5 7 0 186.38 203.04 16.88 o 7 7 0 667.84 682.69 46.26 o 9 7 0 114.83 106.06 19.01 o 11 7 0 0.46 -6.70 10.17 o 13 7 0 4.83 -7.83 11.02 o 15 7 0 5.14 3.48 15.35 o 0 8 0 49.07 44.32 20.91 o 2 8 0 13.93 3.58 11.99 o 4 8 0 13.63 -15.04 11.63 o 6 8 0 38.26 18.69 12.61 o 8 8 0 4.44 0.47 11.64 o 10 8 0 0.13 -17.66 11.77 o -27 1 1 534.45 659.94 39.08 o -25 1 1 605.98 637.19 27.32 o -23 1 1 41.50 31.60 9.08 o -21 1 1 166.97 153.48 9.33 o -19 1 1 622.66 651.07 14.72 o -17 1 1 11.59 0.50 4.62 o -15 1 1 128.18 186.15 7.10 o -13 1 1 3934.24 4066.23 40.21 o -11 1 1 8641.99 8915.60 79.67 o -9 1 1 5950.12 6091.87 83.78 o -7 1 1 2648.31 2707.01 32.31 o -5 1 1 656.71 705.43 22.60 o -3 1 1 15319.09 15882.83 168.79 o -1 1 1 48.67 44.77 4.87 o 1 1 1 4753.51 5231.60 84.91 o 3 1 1 44217.82 42604.77 3377.02 o 5 1 1 5437.32 5388.40 70.81 o 7 1 1 150.47 108.00 5.46 o 9 1 1 3070.01 3124.38 40.83 o 11 1 1 24.95 39.18 3.55 o 13 1 1 1293.54 1265.05 16.36 o 15 1 1 0.01 -2.17 3.63 o 17 1 1 1370.14 1348.86 18.71 o 19 1 1 2073.11 2033.06 48.45 o 21 1 1 915.29 939.08 25.66 o 23 1 1 40.65 31.65 11.28 o 25 1 1 33.11 44.12 14.59 o 27 1 1 86.60 155.56 24.08 o -28 2 1 107.26 90.03 25.80 o -26 2 1 14.82 13.00 18.21 o -24 2 1 160.77 181.42 18.53 o -22 2 1 142.08 137.60 15.14 o -20 2 1 723.11 792.86 17.20 o -18 2 1 771.09 742.25 15.93 o -16 2 1 800.24 827.20 19.14 o -14 2 1 2935.94 3022.35 36.30 o -12 2 1 814.52 915.60 21.26 o -10 2 1 2102.34 2102.19 33.98 o -8 2 1 124.46 136.35 7.48 o -6 2 1 2497.09 2409.46 62.94 o -4 2 1 1554.94 1470.00 23.01 o -2 2 1 9096.40 9121.81 98.89 o 0 2 1 3.22 6.22 2.86 o 2 2 1 1576.47 1689.81 59.29 o 4 2 1 168.64 203.39 7.62 o 6 2 1 4615.86 5104.63 109.57 o 8 2 1 136.08 152.10 7.67 o 10 2 1 219.68 209.31 9.74 o 12 2 1 6217.63 6857.28 104.03 o 14 2 1 680.77 699.73 19.75 o 16 2 1 274.91 266.76 10.89 o 18 2 1 157.01 167.70 17.83 o 20 2 1 512.18 545.45 20.39 o 22 2 1 22.20 10.07 10.29 o 24 2 1 14.45 24.40 11.49 o 26 2 1 159.79 188.94 22.03 o 28 2 1 89.92 116.07 20.23 o -27 3 1 11.09 27.87 22.79 o -25 3 1 11.70 6.73 22.66 o -23 3 1 338.55 307.40 21.87 o -21 3 1 805.16 742.34 27.15 o -19 3 1 428.72 402.73 17.02 o -17 3 1 31.53 22.72 12.22 o -15 3 1 3178.27 3078.25 63.66 o -13 3 1 755.04 722.83 24.49 o -11 3 1 29.97 14.23 7.92 o -9 3 1 126.19 120.02 10.87 o -7 3 1 2979.95 3157.08 134.79 o -5 3 1 2362.20 2603.67 39.44 o -3 3 1 1708.29 1834.77 25.44 o -1 3 1 7314.61 7926.68 88.77 o 1 3 1 645.29 802.06 22.07 o 3 3 1 10.17 22.63 5.10 o 5 3 1 831.90 948.70 19.18 o 7 3 1 3959.71 3863.27 55.94 o 9 3 1 2255.91 1897.19 48.11 o 11 3 1 1599.18 1535.78 45.02 o 13 3 1 657.84 662.61 22.39 o 15 3 1 1459.09 1234.60 35.37 o 17 3 1 144.14 124.59 16.52 o 19 3 1 0.12 -6.01 11.92 o 21 3 1 275.37 261.43 19.55 o 23 3 1 273.42 291.68 36.13 o 25 3 1 290.47 307.20 23.09 o 27 3 1 64.68 14.86 17.70 o -24 4 1 325.97 353.19 24.74 o -22 4 1 264.92 320.18 18.31 o -20 4 1 21.42 30.69 16.67 o -18 4 1 0.17 5.68 11.31 o -16 4 1 33.04 55.17 13.51 o -14 4 1 2538.90 2415.53 73.55 o -12 4 1 569.21 571.49 25.24 o -10 4 1 991.46 846.68 34.00 o -8 4 1 2345.69 2411.58 38.99 o -6 4 1 309.83 330.77 9.99 o -4 4 1 959.61 954.80 17.69 o -2 4 1 2.63 -0.03 5.18 o 0 4 1 4401.63 4548.08 56.35 o 2 4 1 4819.04 4740.44 64.98 o 4 4 1 66.03 99.08 12.28 o 6 4 1 669.23 732.61 35.30 o 8 4 1 109.69 100.08 14.93 o 10 4 1 90.85 93.43 9.41 o 12 4 1 48.45 36.69 11.37 o 14 4 1 749.29 802.11 42.28 o 16 4 1 1867.05 1859.29 54.40 o 18 4 1 172.01 180.27 19.71 o 20 4 1 271.84 265.61 22.20 o 22 4 1 204.96 173.06 21.16 o 24 4 1 0.01 8.05 16.50 o -23 5 1 0.02 -23.02 15.34 o -21 5 1 351.44 349.95 27.73 o -19 5 1 97.49 85.73 17.60 o -17 5 1 160.91 156.20 19.54 o -15 5 1 1368.48 1235.83 38.03 o -13 5 1 2140.37 2142.25 66.11 o -11 5 1 939.34 874.61 29.83 o -9 5 1 194.31 187.47 16.93 o -7 5 1 33.17 27.25 7.99 o -5 5 1 18.83 23.02 6.53 o -3 5 1 324.71 377.90 12.25 o -1 5 1 407.27 407.42 12.73 o 1 5 1 7.61 5.42 6.00 o 3 5 1 3429.15 3425.06 112.94 o 5 5 1 3045.04 3050.78 43.31 o 7 5 1 894.95 887.67 35.43 o 9 5 1 275.24 269.08 17.42 o 11 5 1 447.58 440.38 22.40 o 13 5 1 2763.87 2603.04 60.23 o 15 5 1 0.47 5.89 13.70 o 17 5 1 592.83 520.36 26.95 o 19 5 1 609.46 604.03 62.75 o 21 5 1 0.03 -14.25 14.30 o 23 5 1 123.25 108.99 21.20 o -20 6 1 261.44 326.40 28.38 o -18 6 1 84.16 118.09 20.46 o -16 6 1 575.83 542.02 27.51 o -14 6 1 304.50 290.67 22.48 o -12 6 1 46.86 40.53 23.45 o -10 6 1 137.19 121.08 12.93 o -8 6 1 363.74 355.61 16.24 o -6 6 1 211.26 221.17 15.29 o -4 6 1 2770.64 2771.25 83.38 o -2 6 1 695.75 740.71 21.87 o 0 6 1 16.87 21.62 7.44 o 2 6 1 72.14 60.62 9.29 o 4 6 1 190.16 204.71 17.70 o 6 6 1 480.89 542.88 22.78 o 8 6 1 497.80 449.62 18.41 o 10 6 1 28.83 15.66 13.69 o 12 6 1 1173.28 1086.04 68.68 o 14 6 1 13.17 -5.30 13.77 o 16 6 1 2.65 0.84 22.38 o 18 6 1 0.02 0.86 15.75 o 20 6 1 112.58 121.26 20.79 o -15 7 1 87.29 79.37 18.82 o -13 7 1 2.98 -19.39 13.93 o -11 7 1 16.62 -9.22 13.95 o -9 7 1 6.57 -7.24 14.35 o -7 7 1 1.02 -6.09 10.38 o -5 7 1 114.07 121.63 19.63 o -3 7 1 5.79 4.04 10.07 o -1 7 1 22.87 37.17 22.94 o 1 7 1 58.57 50.96 11.66 o 3 7 1 48.29 36.51 11.02 o 5 7 1 15.22 1.62 9.83 o 7 7 1 30.25 33.35 11.03 o 9 7 1 73.88 75.78 13.11 o 11 7 1 17.29 -11.02 10.35 o 13 7 1 60.58 37.88 17.29 o 15 7 1 64.78 47.86 18.28 o -10 8 1 5.69 1.58 16.22 o -8 8 1 46.56 20.73 17.78 o -6 8 1 0.72 -17.03 15.07 o -4 8 1 16.31 6.77 12.11 o -2 8 1 10.50 6.88 12.17 o 0 8 1 75.38 105.04 19.49 o 2 8 1 42.23 56.73 16.96 o 4 8 1 24.53 5.35 15.47 o 6 8 1 37.20 18.66 12.41 o 8 8 1 2.54 -15.41 12.36 o -26 0 2 0.26 -0.67 11.81 o -24 0 2 959.33 929.00 30.74 o -22 0 2 1356.86 1374.00 36.59 o -20 0 2 1092.15 1020.01 29.50 o -18 0 2 31.51 27.78 8.45 o -16 0 2 357.69 408.08 13.76 o -14 0 2 4472.52 4918.70 67.62 o -12 0 2 7199.77 7999.52 102.39 o -10 0 2 1844.20 1942.97 33.19 o -8 0 2 65818.55 60323.53 1477.10 o -6 0 2 167.07 206.52 9.21 o -4 0 2 21882.20 21319.27 432.18 o -2 0 2 2738.91 2799.20 58.42 o 0 0 2 24573.25 25372.59 556.05 o 2 0 2 2074.23 1986.60 34.91 o 4 0 2 4919.06 5576.70 89.07 o 6 0 2 6856.18 7655.88 178.99 o 8 0 2 4591.31 4662.24 116.71 o 10 0 2 1935.56 1709.52 54.37 o 12 0 2 5.84 2.78 3.86 o 14 0 2 141.53 150.84 10.00 o 16 0 2 2460.47 2444.56 52.05 o 18 0 2 5294.62 5345.64 97.38 o 20 0 2 1853.07 1765.95 108.71 o 22 0 2 938.40 933.49 46.33 o 24 0 2 1208.87 1170.93 55.44 o 26 0 2 264.76 243.72 32.02 o 28 0 2 18.20 1.76 21.47 o -27 1 2 4.08 -1.51 17.64 o -25 1 2 506.38 508.84 19.44 o -23 1 2 62.40 46.61 8.57 o -21 1 2 386.36 485.59 15.05 o -19 1 2 1482.35 1430.24 24.62 o -17 1 2 13.03 20.04 7.02 o -15 1 2 1888.26 1879.35 25.42 o -13 1 2 2729.52 2682.04 28.69 o -11 1 2 240.79 280.97 9.15 o -9 1 2 1886.09 1801.57 35.03 o -7 1 2 3165.57 3804.71 44.45 o -5 1 2 128.59 112.45 5.33 o -3 1 2 8048.17 8792.06 95.36 o -1 1 2 23884.54 24360.68 499.14 o 1 1 2 29216.48 28562.35 1349.29 o 3 1 2 4434.93 4293.62 58.13 o 5 1 2 17063.25 17504.08 218.55 o 7 1 2 185.05 198.80 8.55 o 9 1 2 8148.65 8512.88 96.22 o 11 1 2 876.59 672.94 11.96 o 13 1 2 610.13 621.41 12.16 o 15 1 2 2124.51 1949.37 49.61 o 17 1 2 2.35 6.13 6.72 o 19 1 2 1564.23 1490.26 38.49 o 21 1 2 139.27 145.11 13.87 o 23 1 2 61.59 81.50 14.34 o 25 1 2 491.16 548.92 33.59 o 27 1 2 0.92 7.11 16.61 o -26 2 2 382.79 385.62 31.89 o -24 2 2 15.95 21.98 9.91 o -22 2 2 6.95 -3.95 7.22 o -20 2 2 606.05 595.38 15.16 o -18 2 2 3073.75 3012.41 38.39 o -16 2 2 2971.50 2850.52 46.94 o -14 2 2 86.16 71.70 8.43 o -12 2 2 2272.80 2178.13 37.14 o -10 2 2 240.74 214.12 9.72 o -8 2 2 12.62 8.31 4.36 o -6 2 2 619.27 667.84 11.82 o -4 2 2 2024.72 1917.88 29.66 o -2 2 2 11003.22 11622.89 125.19 o 0 2 2 10592.38 10799.09 136.57 o 2 2 2 19.82 14.60 4.13 o 4 2 2 2040.56 2037.89 32.15 o 6 2 2 156.59 157.73 8.50 o 8 2 2 473.09 493.29 14.10 o 10 2 2 1340.41 1331.83 33.81 o 12 2 2 4384.25 4229.90 65.13 o 14 2 2 3058.70 2930.63 67.47 o 16 2 2 0.22 6.57 7.29 o 18 2 2 965.24 811.40 34.69 o 20 2 2 55.31 39.32 11.08 o 22 2 2 0.04 -14.05 9.37 o 24 2 2 1.76 -5.96 11.49 o 26 2 2 207.03 222.63 19.97 o -25 3 2 172.41 194.11 55.50 o -23 3 2 162.68 167.61 15.72 o -21 3 2 1.10 0.36 9.48 o -19 3 2 302.43 293.17 13.09 o -17 3 2 643.87 652.64 18.24 o -15 3 2 39.20 43.57 12.52 o -13 3 2 57.69 58.07 11.33 o -11 3 2 1158.73 1207.04 31.41 o -9 3 2 5239.46 5562.08 95.68 o -7 3 2 413.01 442.93 11.24 o -5 3 2 674.76 633.28 13.38 o -3 3 2 361.02 379.76 9.41 o -1 3 2 4234.75 4948.08 91.66 o 1 3 2 118.79 113.25 7.74 o 3 3 2 2995.64 3050.11 78.51 o 5 3 2 4569.08 4525.92 113.30 o 7 3 2 391.26 433.42 12.18 o 9 3 2 5.51 6.43 6.64 o 11 3 2 271.30 306.16 13.26 o 13 3 2 1.01 0.74 7.99 o 15 3 2 67.27 52.23 9.94 o 17 3 2 60.23 83.05 14.96 o 19 3 2 1366.61 1458.20 42.56 o 21 3 2 39.81 70.30 15.61 o 23 3 2 16.00 10.94 14.89 o 25 3 2 67.99 45.41 17.68 o -24 4 2 170.37 208.48 18.35 o -22 4 2 114.15 111.24 15.05 o -20 4 2 95.26 106.45 13.94 o -18 4 2 75.53 65.54 15.40 o -16 4 2 1352.55 1316.01 38.76 o -14 4 2 671.60 641.81 29.26 o -12 4 2 1.81 9.88 10.09 o -10 4 2 671.58 700.76 25.26 o -8 4 2 1075.51 1061.17 27.95 o -6 4 2 5.32 11.44 4.82 o -4 4 2 2496.45 2767.40 37.50 o -2 4 2 279.33 239.37 9.01 o 0 4 2 607.39 617.47 14.28 o 2 4 2 138.55 111.15 13.35 o 4 4 2 299.13 364.38 13.33 o 6 4 2 564.68 604.95 17.15 o 8 4 2 2083.58 1960.67 35.60 o 10 4 2 232.27 241.33 20.52 o 12 4 2 101.75 114.17 20.43 o 14 4 2 224.26 261.85 21.78 o 16 4 2 263.79 289.36 22.24 o 18 4 2 18.14 48.50 14.83 o 20 4 2 262.59 235.44 48.53 o 22 4 2 26.16 10.69 15.03 o 24 4 2 109.55 72.12 20.12 o -23 5 2 66.96 60.74 21.54 o -21 5 2 24.97 10.18 16.41 o -19 5 2 36.99 16.07 15.10 o -17 5 2 166.92 165.77 19.58 o -15 5 2 4.20 -5.82 11.25 o -13 5 2 533.51 546.48 24.97 o -11 5 2 404.31 415.02 21.91 o -9 5 2 176.23 146.88 11.44 o -7 5 2 388.40 362.34 14.84 o -5 5 2 92.78 74.06 10.33 o -3 5 2 64.95 58.41 9.33 o -1 5 2 678.88 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