#------------------------------------------------------------------------------ #$Date: 2010-02-13 12:42:52 +0200 (Sat, 13 Feb 2010) $ #$Revision: 986 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2224711.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_2224711_Fobs loop_ _publ_author_name 'Chen, Hui-Guo' 'Li, Xiao-Feng' 'An, Yan' 'Yao, Li-Hui' 'Liu, Wei-Sheng' _publ_section_title ; Bis[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl] ether ; _journal_coeditor_code NG2684 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o125 _journal_volume 66 _journal_year 2010 _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 116.571 _cell_angle_gamma 90.000 _cell_length_a 24.6166 _cell_length_b 4.7085 _cell_length_c 17.7866 _exptl_crystal_F_000 840.00 _reflns_d_resolution_high 0.8298 _[local]_cod_data_source_file ng2684Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 090923_4 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 186.81 _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 6661.90 7858.02 44.28 o 4 0 0 20165.05 23789.11 111.16 o 6 0 0 1100.77 1639.78 25.69 o 8 0 0 6078.02 8036.19 61.55 o 10 0 0 267.63 510.84 60.46 o 12 0 0 3502.81 4379.82 90.38 o 14 0 0 0.61 -1.92 18.35 o 16 0 0 3100.98 3000.53 90.95 o 18 0 0 8932.45 9656.60 84.72 o 20 0 0 818.11 847.00 28.02 o 22 0 0 52.23 53.79 11.17 o 24 0 0 123.35 127.01 13.01 o 1 1 0 722.25 817.08 17.07 o 3 1 0 1450.73 1702.03 48.61 o 5 1 0 899.52 1029.59 14.51 o 7 1 0 124.49 152.81 11.79 o 9 1 0 285.72 280.40 16.51 o 11 1 0 2447.42 3018.00 141.01 o 13 1 0 3.34 4.72 12.31 o 15 1 0 1926.48 2161.40 59.13 o 17 1 0 15.32 18.19 9.91 o 19 1 0 1102.46 1218.89 33.34 o 21 1 0 312.17 377.94 20.82 o 23 1 0 7.43 7.95 10.14 o 25 1 0 23.72 31.14 9.24 o 0 2 0 5267.65 5964.02 88.37 o 2 2 0 1575.67 1743.29 43.79 o 4 2 0 865.98 1121.13 47.04 o 6 2 0 1339.20 1496.84 55.21 o 8 2 0 77.49 72.79 12.10 o 10 2 0 190.59 164.19 17.42 o 12 2 0 3.04 -1.88 19.18 o 14 2 0 12.10 17.88 6.76 o 16 2 0 188.29 184.98 11.19 o 18 2 0 2396.81 2574.45 47.54 o 20 2 0 615.07 633.48 25.33 o 22 2 0 1.12 6.18 9.94 o 24 2 0 236.79 279.25 14.92 o 1 3 0 25.64 39.93 17.32 o 3 3 0 1393.42 1383.39 58.33 o 5 3 0 2795.12 2809.35 84.12 o 7 3 0 2540.94 2671.75 85.52 o 9 3 0 0.86 5.53 7.58 o 11 3 0 578.01 599.08 17.20 o 13 3 0 4.20 2.00 12.04 o 15 3 0 324.64 342.42 13.75 o 17 3 0 107.84 117.50 11.37 o 19 3 0 1.81 0.72 6.54 o 21 3 0 375.99 478.80 12.29 o 0 4 0 0.00 4.45 10.35 o 2 4 0 34.32 33.82 8.02 o 4 4 0 278.13 277.63 12.90 o 6 4 0 133.62 153.69 15.79 o 8 4 0 12.28 19.13 12.73 o 10 4 0 2.29 2.47 8.75 o 12 4 0 42.04 43.17 9.37 o 14 4 0 100.33 109.96 14.80 o 16 4 0 0.07 2.59 10.19 o 18 4 0 0.89 -3.61 8.31 o 1 5 0 114.98 108.90 9.47 o 3 5 0 398.40 425.05 20.39 o 5 5 0 42.19 47.45 10.97 o 7 5 0 0.58 5.57 9.29 o 9 5 0 1.27 3.72 5.54 o 11 5 0 40.09 43.49 6.22 o -25 1 1 204.56 231.82 15.19 o -23 1 1 45.15 37.62 10.86 o -21 1 1 230.83 213.73 17.14 o -19 1 1 92.55 95.46 13.46 o -17 1 1 1326.39 1168.48 30.99 o -15 1 1 2798.95 2472.31 54.05 o -13 1 1 7844.03 7593.98 85.23 o -11 1 1 2963.87 3004.23 49.22 o -9 1 1 8.18 20.99 9.53 o -7 1 1 1693.85 1794.72 29.53 o -5 1 1 1653.75 1890.79 37.03 o -3 1 1 246.07 207.90 7.52 o -1 1 1 5275.17 5322.08 112.71 o 1 1 1 23436.01 22939.50 302.71 o 3 1 1 3030.37 3170.19 47.76 o 5 1 1 19528.58 19432.07 83.72 o 7 1 1 12536.37 12722.28 278.57 o 9 1 1 110.11 151.67 14.29 o 11 1 1 6329.74 6864.63 285.26 o 13 1 1 1758.28 1628.02 44.89 o 15 1 1 1.06 -2.98 7.55 o 17 1 1 259.04 234.92 17.92 o 19 1 1 1322.93 1179.95 33.36 o 21 1 1 268.23 267.12 18.07 o 23 1 1 796.94 868.26 26.36 o 25 1 1 430.85 497.52 16.98 o -24 2 1 52.73 43.85 10.70 o -22 2 1 1.02 -3.54 10.49 o -20 2 1 71.15 87.73 13.34 o -18 2 1 981.87 953.24 30.27 o -16 2 1 793.09 720.75 23.71 o -14 2 1 6.18 -0.67 9.63 o -12 2 1 441.15 542.66 42.67 o -10 2 1 10872.07 10961.80 157.59 o -8 2 1 5905.88 6378.36 112.34 o -6 2 1 2.32 3.10 16.27 o -4 2 1 97.40 85.74 18.29 o -2 2 1 2908.70 3127.98 45.76 o 0 2 1 2506.45 2569.91 33.02 o 2 2 1 1131.03 1150.28 25.32 o 4 2 1 33.55 38.77 9.11 o 6 2 1 5.57 8.34 9.32 o 8 2 1 10092.72 10137.16 95.33 o 10 2 1 1696.82 1636.25 34.24 o 12 2 1 1271.61 1100.15 126.02 o 14 2 1 102.51 78.84 8.83 o 16 2 1 0.17 0.79 10.76 o 18 2 1 68.50 77.53 13.04 o 20 2 1 140.45 126.05 14.98 o 22 2 1 49.55 47.30 10.79 o 24 2 1 63.54 72.70 9.49 o -23 3 1 3.84 5.11 5.80 o -21 3 1 7.48 9.92 6.01 o -19 3 1 42.25 42.55 7.71 o -17 3 1 20.45 16.18 7.27 o -15 3 1 45.62 49.71 12.13 o -13 3 1 353.62 314.86 14.18 o -11 3 1 340.34 331.85 13.50 o -9 3 1 17.96 25.38 11.19 o -7 3 1 557.65 489.44 40.35 o -5 3 1 193.06 148.24 25.52 o -3 3 1 709.63 735.37 43.24 o -1 3 1 321.90 355.88 32.75 o 1 3 1 99.74 132.43 25.45 o 3 3 1 418.55 409.27 36.08 o 5 3 1 685.43 640.59 44.44 o 7 3 1 142.00 120.83 25.24 o 9 3 1 52.57 53.12 11.72 o 11 3 1 277.58 234.52 17.52 o 13 3 1 237.98 208.41 17.91 o 15 3 1 0.54 3.04 7.26 o 17 3 1 148.44 137.76 10.01 o 19 3 1 17.54 25.10 6.76 o 21 3 1 51.18 47.29 8.26 o -18 4 1 276.04 320.37 16.53 o -16 4 1 582.96 638.06 24.22 o -14 4 1 20.01 11.61 8.23 o -12 4 1 14.95 20.70 12.80 o -10 4 1 2252.12 2208.70 44.91 o -8 4 1 762.41 735.39 19.47 o -6 4 1 192.45 178.89 11.54 o -4 4 1 11.78 15.93 7.56 o -2 4 1 111.25 103.25 9.84 o 0 4 1 55.02 44.83 10.44 o 2 4 1 1457.58 1293.95 86.70 o 4 4 1 14.49 6.89 7.88 o 6 4 1 105.89 96.54 10.11 o 8 4 1 1262.91 1278.80 24.92 o 10 4 1 772.42 779.92 29.38 o 12 4 1 549.06 580.13 25.06 o 14 4 1 20.57 19.82 11.23 o 16 4 1 20.86 18.34 9.55 o 18 4 1 11.89 15.49 8.19 o -13 5 1 99.75 100.54 6.86 o -11 5 1 98.18 90.68 7.42 o -9 5 1 1.48 -2.01 5.94 o -7 5 1 278.64 302.81 16.93 o -5 5 1 1.50 2.80 6.68 o -3 5 1 211.03 204.86 11.23 o -1 5 1 57.16 42.83 7.70 o 1 5 1 245.35 235.90 16.60 o 3 5 1 203.25 197.67 15.85 o 5 5 1 145.88 155.26 14.47 o 7 5 1 0.20 -4.13 9.23 o 9 5 1 2.48 4.50 5.76 o 11 5 1 3.90 6.16 5.36 o -26 0 2 1391.44 1535.87 30.07 o -24 0 2 50.41 60.22 11.58 o -22 0 2 895.37 897.39 28.65 o -20 0 2 459.85 405.77 20.34 o -18 0 2 5396.20 4886.84 58.58 o -16 0 2 781.25 694.15 45.91 o -14 0 2 1929.59 2039.41 64.20 o -12 0 2 1164.75 1089.12 58.54 o -10 0 2 7899.43 8227.74 73.31 o -8 0 2 13637.24 14291.25 476.24 o -6 0 2 4818.78 5458.28 58.94 o -4 0 2 17056.36 16601.26 325.82 o -2 0 2 2823.62 2800.42 25.47 o 0 0 2 18242.37 17952.71 328.06 o 2 0 2 34897.86 30564.42 530.31 o 4 0 2 1433.66 1606.72 37.84 o 6 0 2 5045.56 5822.19 80.00 o 8 0 2 7851.94 7695.80 105.53 o 10 0 2 3675.34 3415.38 80.07 o 12 0 2 3536.80 3417.47 87.40 o 14 0 2 0.92 -3.47 22.23 o 16 0 2 6348.63 5950.23 66.27 o 18 0 2 1462.29 1307.66 33.76 o 20 0 2 772.61 745.55 26.47 o 22 0 2 140.11 137.83 13.77 o 24 0 2 14.42 12.65 7.78 o -27 1 2 32.79 18.87 7.96 o -25 1 2 52.10 45.96 10.62 o -23 1 2 78.91 78.96 12.83 o -21 1 2 3.23 11.90 10.57 o -19 1 2 176.96 172.34 15.88 o -17 1 2 419.61 371.53 16.77 o -15 1 2 5.73 0.65 13.47 o -13 1 2 0.96 0.63 10.46 o -11 1 2 5118.65 6012.03 77.25 o -9 1 2 2333.05 2620.81 38.94 o -7 1 2 3043.28 3392.08 41.87 o -5 1 2 2252.40 2466.94 34.09 o -3 1 2 30447.15 28319.76 536.45 o -1 1 2 1316.88 1406.24 16.95 o 1 1 2 17098.03 18119.69 88.48 o 3 1 2 3423.57 3638.22 45.63 o 5 1 2 246.94 271.43 10.93 o 7 1 2 8764.08 9921.09 79.72 o 9 1 2 440.76 463.26 21.28 o 11 1 2 523.57 600.32 45.74 o 13 1 2 1088.87 994.42 37.55 o 15 1 2 1874.91 1716.59 37.02 o 17 1 2 309.99 268.50 17.98 o 19 1 2 269.80 265.24 18.30 o 21 1 2 13.06 22.92 11.66 o 23 1 2 32.28 36.79 10.30 o -24 2 2 109.34 101.60 12.30 o -22 2 2 5.94 9.51 10.31 o -20 2 2 431.16 353.97 20.31 o -18 2 2 53.53 42.68 11.77 o -16 2 2 24.71 22.75 5.88 o -14 2 2 238.53 238.89 33.49 o -12 2 2 257.90 245.59 30.05 o -10 2 2 5010.47 5112.45 106.90 o -8 2 2 6666.74 6880.01 113.25 o -6 2 2 147.86 156.61 20.87 o -4 2 2 673.20 855.20 36.61 o -2 2 2 4645.57 4873.20 56.25 o 0 2 2 1565.15 1655.76 31.27 o 2 2 2 743.46 837.70 23.34 o 4 2 2 1.30 1.21 9.22 o 6 2 2 3.57 8.44 9.99 o 8 2 2 239.13 208.13 22.59 o 10 2 2 2709.42 2675.64 114.81 o 12 2 2 255.26 190.60 29.48 o 14 2 2 36.99 36.10 10.64 o 16 2 2 130.37 101.01 9.76 o 18 2 2 300.74 312.03 19.96 o 20 2 2 914.40 873.41 27.97 o 22 2 2 0.05 0.04 8.85 o -23 3 2 716.38 717.33 18.09 o -21 3 2 377.37 357.03 12.26 o -19 3 2 34.72 27.63 9.96 o -17 3 2 4.20 -7.05 7.05 o -15 3 2 637.62 593.31 17.49 o -13 3 2 31.52 31.64 6.94 o -11 3 2 1650.03 1522.18 20.47 o -9 3 2 144.96 111.17 23.54 o -7 3 2 2122.94 2022.53 72.87 o -5 3 2 6238.19 5919.11 117.09 o -3 3 2 1374.12 1207.09 36.41 o -1 3 2 21.57 2.76 9.98 o 1 3 2 111.25 114.16 23.14 o 3 3 2 186.25 185.91 26.76 o 5 3 2 9.23 6.02 17.34 o 7 3 2 2487.82 2298.04 42.30 o 9 3 2 1572.68 1482.85 36.12 o 11 3 2 1641.07 1511.78 37.46 o 13 3 2 1393.29 1302.54 36.17 o 15 3 2 930.12 924.82 23.20 o 17 3 2 111.82 122.51 9.69 o 19 3 2 43.40 43.76 6.85 o 21 3 2 26.65 19.74 6.51 o -18 4 2 18.34 24.11 9.57 o -16 4 2 13.27 6.79 10.26 o -14 4 2 51.50 47.78 12.76 o -12 4 2 372.14 396.51 22.32 o -10 4 2 90.01 90.63 8.08 o -8 4 2 1.00 -0.24 5.90 o -6 4 2 36.13 30.82 8.37 o -4 4 2 3.68 -2.66 7.32 o -2 4 2 85.89 64.49 8.68 o 0 4 2 450.18 393.09 21.86 o 2 4 2 3.80 4.20 10.44 o 4 4 2 954.37 919.23 22.15 o 6 4 2 262.87 280.94 13.42 o 8 4 2 332.42 300.17 20.57 o 10 4 2 7.60 15.12 12.14 o 12 4 2 68.24 71.05 13.51 o 14 4 2 6.49 11.73 10.96 o 16 4 2 19.29 24.24 9.50 o -13 5 2 38.75 34.46 5.71 o -11 5 2 284.90 280.83 10.38 o -9 5 2 24.60 35.65 9.40 o -7 5 2 143.69 147.40 9.57 o -5 5 2 327.61 344.87 12.82 o -3 5 2 499.67 476.75 14.64 o -1 5 2 1.45 8.14 10.20 o 1 5 2 134.74 135.49 14.37 o 3 5 2 29.38 25.60 10.49 o 5 5 2 2.51 8.04 9.40 o 7 5 2 203.52 237.94 12.92 o 9 5 2 17.49 25.24 6.19 o 11 5 2 60.33 60.62 9.54 o -27 1 3 4.17 2.25 8.20 o -25 1 3 209.83 176.66 15.40 o -23 1 3 252.41 224.58 17.27 o -21 1 3 3709.61 3627.20 55.64 o -19 1 3 978.40 902.57 28.66 o -17 1 3 954.94 810.05 20.53 o -15 1 3 4709.87 4486.90 77.46 o -13 1 3 3684.29 3675.78 56.53 o -11 1 3 1158.76 1391.92 67.92 o -9 1 3 329.86 395.30 16.18 o -7 1 3 157.97 121.42 12.17 o -5 1 3 289.45 275.86 9.36 o -1 1 3 4759.74 5119.53 104.45 o 1 1 3 21726.71 22090.77 91.90 o 3 1 3 16663.58 18224.02 183.38 o 5 1 3 6493.92 6916.53 63.36 o 7 1 3 5333.63 5829.84 65.66 o 9 1 3 45.99 67.02 13.01 o 11 1 3 169.89 171.60 17.07 o 13 1 3 293.59 228.39 22.99 o 15 1 3 2756.13 2521.87 46.19 o 17 1 3 164.64 130.68 15.71 o 19 1 3 46.11 41.53 11.91 o 21 1 3 1599.46 1546.59 34.72 o 23 1 3 801.81 877.37 23.14 o -26 2 3 1.19 4.40 8.05 o -24 2 3 106.89 109.13 12.55 o -22 2 3 38.55 21.49 11.16 o -20 2 3 1106.18 1056.70 31.67 o -18 2 3 1741.93 1658.48 26.77 o -16 2 3 139.51 117.62 7.66 o -14 2 3 606.05 527.74 43.39 o -12 2 3 0.26 4.39 19.28 o -10 2 3 371.66 426.61 33.41 o -8 2 3 351.99 371.73 29.67 o -6 2 3 261.75 266.82 23.72 o -4 2 3 1809.33 2026.21 52.33 o -2 2 3 3179.25 3083.55 47.40 o 0 2 3 1701.55 1581.03 32.07 o 2 2 3 5082.90 5084.15 188.20 o 4 2 3 2871.50 3223.12 48.34 o 6 2 3 2067.80 2204.01 46.81 o 8 2 3 287.56 330.37 25.08 o 10 2 3 681.67 599.11 47.23 o 12 2 3 0.37 6.50 6.79 o 14 2 3 51.34 33.23 8.54 o 16 2 3 1282.69 1258.25 23.77 o 18 2 3 831.80 921.13 29.59 o 20 2 3 98.75 109.09 13.12 o 22 2 3 34.54 37.60 9.14 o -23 3 3 32.59 29.38 5.68 o -21 3 3 232.83 206.03 10.55 o -19 3 3 52.12 31.77 7.43 o -17 3 3 38.79 18.44 18.65 o -15 3 3 240.78 228.90 12.57 o -13 3 3 235.01 210.72 9.98 o -11 3 3 8.87 8.31 7.52 o -9 3 3 222.37 140.10 26.76 o -7 3 3 11.17 2.14 19.91 o -5 3 3 0.35 7.31 11.74 o -3 3 3 31.96 42.90 11.94 o -1 3 3 1745.96 1777.30 59.96 o 1 3 3 28.51 16.47 15.42 o 3 3 3 1795.89 1766.21 68.39 o 5 3 3 443.59 434.29 38.79 o 7 3 3 50.61 44.34 10.04 o 9 3 3 1.55 -3.87 7.95 o 11 3 3 42.94 39.15 13.54 o 13 3 3 74.97 71.27 9.16 o 15 3 3 132.89 115.19 10.16 o 17 3 3 142.10 160.77 10.14 o 19 3 3 96.73 99.16 7.14 o -20 4 3 83.08 94.02 10.41 o -18 4 3 315.76 364.23 18.27 o -16 4 3 310.16 319.99 19.46 o -14 4 3 128.29 101.80 14.12 o -12 4 3 100.01 96.78 8.13 o -10 4 3 129.10 137.76 8.98 o -8 4 3 2.23 8.12 6.07 o -6 4 3 3.09 2.05 7.98 o -4 4 3 162.27 157.78 11.50 o -2 4 3 974.68 1037.19 32.82 o 0 4 3 1309.19 1193.99 34.39 o 2 4 3 881.39 780.03 43.36 o 4 4 3 71.50 63.23 12.97 o 6 4 3 768.51 747.35 28.33 o 8 4 3 49.72 52.68 13.58 o 10 4 3 48.06 53.05 12.68 o 12 4 3 10.20 11.07 12.33 o 14 4 3 0.63 5.18 10.48 o 16 4 3 153.05 159.10 8.19 o -13 5 3 150.40 137.41 7.60 o -11 5 3 0.25 -3.70 5.30 o -9 5 3 15.47 15.45 6.73 o -7 5 3 206.54 198.97 10.87 o -5 5 3 0.63 1.69 9.97 o -3 5 3 107.39 102.91 13.54 o -1 5 3 12.60 8.72 10.16 o 1 5 3 5.51 3.58 10.19 o 3 5 3 80.46 73.54 12.81 o 5 5 3 73.78 70.42 12.20 o 7 5 3 95.95 94.53 7.56 o 9 5 3 20.99 37.90 6.11 o -28 0 4 503.06 427.64 15.14 o -26 0 4 165.66 165.43 13.75 o -24 0 4 6.54 7.84 9.19 o -22 0 4 16.28 8.10 10.19 o -20 0 4 4001.78 3791.05 53.89 o -18 0 4 713.32 635.89 44.13 o -16 0 4 543.09 579.41 39.48 o -14 0 4 844.65 1045.95 50.55 o -12 0 4 5762.58 5770.70 121.64 o -10 0 4 18140.04 18018.39 115.34 o -8 0 4 2514.62 2677.73 49.04 o -6 0 4 24063.28 23015.85 410.30 o -4 0 4 17992.27 17512.79 367.83 o -2 0 4 505.77 534.23 19.62 o 0 0 4 5193.43 5562.68 43.39 o 2 0 4 6082.24 6929.39 84.40 o 4 0 4 9741.00 10316.35 108.63 o 6 0 4 1445.30 1528.72 48.72 o 8 0 4 32305.11 32146.85 237.68 o 10 0 4 11272.49 11421.56 156.96 o 12 0 4 882.24 727.62 46.98 o 14 0 4 510.05 517.49 22.21 o 16 0 4 25.90 20.25 10.98 o 18 0 4 133.23 129.75 14.19 o 20 0 4 271.70 263.32 17.12 o 22 0 4 105.31 112.87 11.13 o -27 1 4 3.87 6.66 8.18 o -25 1 4 19.74 17.61 10.29 o -23 1 4 1.25 3.03 10.41 o -21 1 4 43.39 28.29 11.53 o -19 1 4 3.34 7.96 10.33 o -17 1 4 147.95 136.01 18.33 o -15 1 4 53.18 94.29 14.70 o -13 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