#------------------------------------------------------------------------------ #$Date: 2011-07-04 21:24:21 +0300 (Mon, 04 Jul 2011) $ #$Revision: 22560 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2229906.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_2229906_Fobs loop_ _publ_author_name 'Diao, Hai-Peng' 'Sun, Ti-Jian' 'Liu, Wen' _publ_section_title ; 2-[(1,3-Benzothiazol-2-yl)iminomethyl]-4-bromophenol ; _journal_coeditor_code BH2345 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1096 _journal_volume 67 _journal_year 2011 _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 91.572 _cell_angle_gamma 90.000 _cell_length_a 26.1607 _cell_length_b 4.0565 _cell_length_c 12.1435 _exptl_crystal_F_000 664.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file bh2345Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' b in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 260.24 _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 2 0 0 76.05 89.38 9.94 o 3 0 0 7920.39 7413.02 603.62 o 4 0 0 42.29 50.68 12.29 o 5 0 0 1103.92 1076.84 92.07 o 6 0 0 21.46 22.42 22.49 o 7 0 0 713.87 664.81 60.15 o 8 0 0 5392.48 5263.40 435.49 o 9 0 0 574.21 623.38 57.54 o 10 0 0 827.65 892.18 81.83 o 11 0 0 3936.01 3767.82 318.87 o 12 0 0 14699.50 14148.61 1166.69 o 13 0 0 3173.44 3571.16 307.83 o 14 0 0 2408.97 2471.00 212.09 o 15 0 0 10780.16 11134.77 927.13 o 16 0 0 2836.69 3063.35 266.53 o 17 0 0 1571.89 1558.31 141.95 o 18 0 0 2748.03 2744.38 238.43 o 19 0 0 1242.90 1322.35 124.81 o 20 0 0 151.52 202.32 33.70 o 21 0 0 36.99 9.84 24.07 o 22 0 0 20.41 44.50 46.61 o 23 0 0 3261.42 3616.71 312.36 o 24 0 0 3677.50 4220.60 362.61 o 25 0 0 95.41 232.12 45.43 o 26 0 0 20.73 61.84 31.43 o 27 0 0 1218.56 1414.16 155.77 o 28 0 0 331.48 401.04 136.07 o 29 0 0 265.27 250.65 99.05 o 30 0 0 859.81 904.82 182.18 o 1 1 0 2542.49 2769.96 208.23 o 2 1 0 330.66 361.15 24.51 o 3 1 0 4949.13 5126.36 328.61 o 4 1 0 67725.82 66506.42 4233.24 o 5 1 0 2130.20 1985.66 121.56 o 6 1 0 1590.03 1499.70 91.80 o 7 1 0 7164.43 6574.06 374.67 o 8 1 0 9192.54 8463.87 485.64 o 9 1 0 1991.57 1837.30 108.45 o 10 1 0 2106.11 2137.56 129.17 o 11 1 0 4943.04 4571.63 267.27 o 12 1 0 200.59 193.68 17.99 o 13 1 0 43.42 39.93 11.76 o 14 1 0 319.68 327.30 35.27 o 15 1 0 3.82 10.65 12.60 o 16 1 0 3842.86 3611.53 217.15 o 17 1 0 376.11 330.75 34.60 o 18 1 0 658.64 625.04 46.36 o 19 1 0 5587.68 5154.31 307.53 o 20 1 0 3217.15 3138.77 192.61 o 21 1 0 1039.60 1058.97 72.68 o 22 1 0 548.45 622.58 60.60 o 23 1 0 1541.20 1690.49 138.42 o 24 1 0 162.60 237.15 38.02 o 25 1 0 135.74 179.63 57.95 o 26 1 0 431.61 474.99 69.82 o 27 1 0 108.51 98.61 36.81 o 28 1 0 391.13 367.11 55.34 o 29 1 0 41.65 21.35 36.83 o 30 1 0 2.55 49.12 38.81 o 0 2 0 6382.26 6147.03 494.12 o 1 2 0 2265.52 2270.82 133.00 o 2 2 0 597.70 623.01 47.72 o 3 2 0 3831.51 3976.17 238.64 o 4 2 0 2852.86 2903.81 173.34 o 5 2 0 129.03 153.92 45.92 o 6 2 0 1858.21 1902.06 118.69 o 7 2 0 7.29 23.68 13.95 o 8 2 0 4183.83 4190.86 264.30 o 9 2 0 259.74 292.40 31.78 o 10 2 0 66.08 60.76 28.30 o 11 2 0 1196.69 1166.56 76.99 o 12 2 0 3786.60 3910.27 239.54 o 13 2 0 558.15 625.39 44.53 o 14 2 0 643.78 717.14 50.52 o 15 2 0 2647.91 2734.11 189.89 o 16 2 0 882.42 981.77 77.12 o 17 2 0 212.84 250.92 34.83 o 18 2 0 161.48 179.06 44.67 o 19 2 0 312.28 321.31 57.39 o 20 2 0 97.61 139.02 42.45 o 21 2 0 38.81 88.86 33.23 o 22 2 0 26.64 2.15 31.94 o 23 2 0 299.63 227.14 47.35 o 24 2 0 348.05 317.50 54.50 o 25 2 0 75.87 71.97 38.41 o 26 2 0 228.32 97.60 54.19 o 27 2 0 657.79 515.70 101.97 o 28 2 0 43.28 -70.35 102.19 o 1 3 0 604.05 600.75 43.61 o 2 3 0 4.62 -23.48 23.48 o 3 3 0 47.54 68.97 19.42 o 4 3 0 401.67 446.45 36.04 o 5 3 0 508.12 464.75 44.68 o 6 3 0 26.81 56.36 17.25 o 7 3 0 911.97 903.74 63.38 o 8 3 0 992.55 1024.41 70.80 o 9 3 0 32.87 69.65 17.13 o 10 3 0 346.50 359.41 57.80 o 11 3 0 217.58 219.53 61.00 o 12 3 0 144.10 186.26 37.75 o 13 3 0 0.01 -27.26 27.26 o 14 3 0 3.83 24.15 28.92 o 15 3 0 149.93 150.60 39.00 o 16 3 0 69.85 34.84 63.49 o 17 3 0 154.42 101.09 59.64 o 18 3 0 3.08 6.57 44.14 o 19 3 0 108.95 106.70 40.06 o 20 3 0 153.64 208.25 47.08 o 21 3 0 5.25 3.53 35.76 o 22 3 0 205.13 79.82 46.60 o 23 3 0 221.70 81.62 56.81 o 24 3 0 22.58 58.50 102.19 o 0 4 0 13.47 14.99 27.08 o 1 4 0 4.32 4.41 18.52 o 2 4 0 2.16 4.17 19.68 o 3 4 0 160.53 162.09 27.43 o 4 4 0 95.98 112.36 34.76 o 5 4 0 45.37 44.05 31.81 o 6 4 0 0.62 22.28 33.33 o 7 4 0 70.27 15.35 28.93 o 8 4 0 66.62 32.90 33.24 o 9 4 0 53.09 88.51 33.93 o 10 4 0 20.58 13.00 31.24 o 11 4 0 83.63 38.79 46.17 o 12 4 0 4.35 64.64 35.24 o 13 4 0 8.11 73.48 40.40 o 14 4 0 33.13 15.25 45.11 o 15 4 0 3.48 133.50 139.06 o 16 4 0 0.07 -28.19 46.69 o 17 4 0 23.11 -80.72 80.72 o -30 1 1 38.83 10.12 112.93 o -29 1 1 181.11 164.55 103.25 o -28 1 1 10.17 -25.74 33.11 o -27 1 1 67.74 85.32 35.23 o -26 1 1 3.05 21.12 42.54 o -25 1 1 1.87 0.16 32.23 o -24 1 1 6.25 -5.91 38.51 o -23 1 1 34.83 18.97 19.45 o -22 1 1 148.42 134.06 23.10 o -21 1 1 173.71 168.75 24.45 o -20 1 1 1140.59 1143.11 78.16 o -19 1 1 428.25 449.19 36.61 o -18 1 1 588.52 650.27 48.30 o -17 1 1 255.79 245.28 28.72 o -16 1 1 356.19 379.10 31.67 o -15 1 1 1130.87 1201.29 80.00 o -14 1 1 6.37 11.36 11.41 o -13 1 1 260.73 314.18 26.12 o -12 1 1 30.95 60.76 12.21 o -11 1 1 73.41 80.16 22.16 o -10 1 1 0.55 -5.87 11.87 o -9 1 1 1308.15 1359.98 82.36 o -8 1 1 265.64 266.47 19.65 o -7 1 1 413.03 414.20 28.13 o -6 1 1 2082.11 2017.29 114.91 o -5 1 1 1438.91 1427.43 82.44 o -4 1 1 2728.92 2821.61 180.81 o -3 1 1 2615.98 2677.39 195.53 o -2 1 1 944.65 1058.69 63.21 o -1 1 1 2065.11 2053.80 119.22 o 0 1 1 8017.25 8355.53 499.50 o 1 1 1 727.92 685.50 46.46 o 2 1 1 11522.43 11714.66 749.97 o 3 1 1 11953.67 12037.59 761.17 o 4 1 1 8134.57 7893.35 502.64 o 5 1 1 6.47 10.98 9.66 o 6 1 1 852.42 813.62 57.71 o 7 1 1 5.99 8.69 9.05 o 8 1 1 1701.22 1625.37 97.90 o 9 1 1 1676.14 1624.59 97.85 o 10 1 1 128.90 113.40 12.35 o 11 1 1 12.05 -9.70 14.41 o 12 1 1 888.63 925.78 57.81 o 13 1 1 473.82 530.03 37.41 o 14 1 1 101.41 119.78 15.81 o 15 1 1 141.33 152.57 18.12 o 16 1 1 84.68 71.30 29.98 o 17 1 1 3.90 4.25 19.61 o 18 1 1 3.07 23.87 15.80 o 19 1 1 85.72 64.66 39.25 o 20 1 1 18.48 23.09 32.65 o 21 1 1 162.52 146.84 39.93 o 22 1 1 1012.65 995.05 108.35 o 23 1 1 30.10 29.38 40.44 o 24 1 1 426.85 411.39 48.42 o 25 1 1 259.29 274.86 44.24 o 26 1 1 1.29 -27.08 27.08 o 27 1 1 12.47 13.69 29.69 o 28 1 1 14.00 18.41 39.52 o 29 1 1 67.85 42.59 46.86 o 30 1 1 40.60 73.31 82.94 o -28 2 1 114.64 228.08 124.41 o -27 2 1 94.10 97.43 43.90 o -26 2 1 68.84 132.68 67.59 o -25 2 1 323.71 280.20 54.55 o -24 2 1 319.42 240.79 51.22 o -23 2 1 46.48 8.91 59.31 o -22 2 1 196.79 167.22 50.60 o -21 2 1 191.94 184.37 61.89 o -20 2 1 14.64 15.75 32.27 o -19 2 1 1072.86 1058.82 100.68 o -18 2 1 163.04 179.21 32.68 o -17 2 1 174.93 196.28 33.31 o -16 2 1 811.53 897.03 62.64 o -15 2 1 1142.54 1270.59 80.67 o -14 2 1 558.84 646.40 45.64 o -13 2 1 1681.82 1731.05 112.84 o -12 2 1 1102.81 1245.46 82.83 o -11 2 1 944.37 957.66 65.29 o -10 2 1 1121.67 1103.35 73.18 o -9 2 1 1987.55 1994.89 131.27 o -8 2 1 26.29 108.40 48.50 o -7 2 1 511.21 539.27 38.84 o -6 2 1 929.71 1012.32 66.55 o -5 2 1 13.35 24.05 10.33 o -4 2 1 48.35 94.32 17.56 o -3 2 1 13.86 70.27 41.41 o -2 2 1 20.80 18.67 9.88 o -1 2 1 1900.51 1949.09 116.91 o 0 2 1 869.23 1025.00 72.58 o 1 2 1 2344.27 2414.58 147.01 o 2 2 1 902.67 911.29 57.77 o 3 2 1 4464.59 4523.29 272.97 o 4 2 1 5165.25 5456.70 323.38 o 5 2 1 5050.09 5179.48 329.94 o 6 2 1 3897.61 3931.63 249.57 o 7 2 1 3966.76 4283.05 275.47 o 8 2 1 26.54 57.41 32.22 o 9 2 1 203.21 239.62 34.32 o 10 2 1 22.26 38.65 14.85 o 11 2 1 8.39 -1.12 14.52 o 12 2 1 88.82 107.56 15.53 o 13 2 1 723.49 732.94 61.68 o 14 2 1 229.60 235.38 39.39 o 15 2 1 471.97 504.18 59.28 o 16 2 1 1402.91 1390.54 113.92 o 17 2 1 312.72 317.85 41.29 o 18 2 1 1772.57 1833.30 156.51 o 19 2 1 161.50 160.67 48.35 o 20 2 1 255.56 291.28 41.12 o 21 2 1 520.05 568.33 59.71 o 22 2 1 1.26 -3.35 27.08 o 23 2 1 9.64 -3.30 54.10 o 24 2 1 12.87 5.47 41.14 o 25 2 1 40.44 56.27 58.50 o 26 2 1 91.57 81.23 65.99 o 27 2 1 83.21 124.22 45.82 o 28 2 1 316.15 76.27 108.86 o -24 3 1 44.59 8.15 98.49 o -23 3 1 2.32 43.17 71.44 o -22 3 1 21.92 105.13 53.77 o -21 3 1 322.31 273.27 54.96 o -20 3 1 335.35 285.12 54.23 o -19 3 1 259.25 210.72 48.24 o -18 3 1 485.87 522.36 75.54 o -17 3 1 665.55 608.78 74.91 o -16 3 1 208.64 210.48 43.66 o -15 3 1 816.01 744.33 132.64 o -14 3 1 446.90 485.82 290.79 o -13 3 1 108.95 202.28 52.14 o -12 3 1 16.19 75.70 38.56 o -11 3 1 24.46 25.34 24.50 o -10 3 1 5.94 24.46 18.35 o -9 3 1 442.69 456.05 47.85 o -8 3 1 771.91 748.99 60.73 o -7 3 1 606.17 634.71 54.81 o -6 3 1 634.30 659.61 46.25 o -5 3 1 1532.84 1487.04 96.95 o -4 3 1 754.10 707.39 61.52 o -3 3 1 1022.12 1081.87 72.73 o -2 3 1 825.84 869.95 64.34 o -1 3 1 765.48 716.45 52.44 o 0 3 1 963.73 1005.82 65.66 o 1 3 1 765.74 722.72 54.18 o 2 3 1 97.51 111.37 18.86 o 3 3 1 559.54 594.96 50.73 o 4 3 1 45.20 63.28 15.95 o 5 3 1 247.04 240.97 27.88 o 6 3 1 388.08 382.27 45.25 o 7 3 1 1166.63 1171.37 79.04 o 8 3 1 627.60 649.51 68.64 o 9 3 1 2225.59 2229.41 165.06 o 10 3 1 1397.48 1417.47 123.93 o 11 3 1 15.18 -17.38 25.88 o 12 3 1 925.36 836.71 82.18 o 13 3 1 225.79 201.66 35.28 o 14 3 1 460.16 384.43 61.50 o 15 3 1 39.72 12.45 47.52 o 16 3 1 11.55 31.54 50.46 o 17 3 1 18.96 -4.87 29.43 o 18 3 1 19.71 2.28 33.92 o 19 3 1 23.09 -54.32 67.44 o 20 3 1 243.48 222.64 53.44 o 21 3 1 166.24 130.89 43.55 o 22 3 1 354.72 280.08 67.44 o 23 3 1 192.63 107.04 46.10 o 24 3 1 310.47 308.80 128.11 o -17 4 1 16.25 -2.96 90.34 o -16 4 1 34.38 52.67 40.62 o -15 4 1 5.63 15.81 37.92 o -14 4 1 155.43 187.72 46.23 o -13 4 1 124.73 86.85 54.08 o -12 4 1 297.83 290.61 55.46 o -11 4 1 669.28 657.66 106.88 o -10 4 1 217.56 159.99 60.83 o -9 4 1 309.50 319.46 81.23 o -8 4 1 102.35 95.02 67.56 o -7 4 1 131.64 136.14 38.50 o -6 4 1 73.82 28.56 35.29 o -5 4 1 0.88 -15.47 26.39 o -4 4 1 0.22 -5.86 19.70 o -3 4 1 2.37 -0.45 18.99 o -2 4 1 51.90 53.68 20.57 o -1 4 1 547.40 556.87 60.56 o 0 4 1 129.92 132.64 41.15 o 1 4 1 177.48 181.15 37.79 o 2 4 1 509.22 468.05 49.54 o 3 4 1 341.62 314.75 42.59 o 4 4 1 320.41 352.76 58.32 o 5 4 1 394.90 365.54 44.82 o 6 4 1 170.84 171.79 33.68 o 7 4 1 73.88 43.29 35.38 o 8 4 1 197.39 205.54 39.92 o 9 4 1 2.84 -13.98 28.76 o 10 4 1 0.16 25.69 31.56 o 11 4 1 71.33 98.04 45.53 o 12 4 1 190.03 275.39 74.37 o 13 4 1 257.42 190.86 78.56 o 14 4 1 170.92 107.04 58.36 o 15 4 1 5.58 26.04 38.28 o 16 4 1 176.38 142.89 69.90 o 17 4 1 188.84 225.86 106.63 o -30 0 2 31.75 55.17 111.45 o -29 0 2 12.84 -21.74 165.51 o -28 0 2 16.87 -10.33 44.25 o -27 0 2 224.88 414.42 91.78 o -26 0 2 2262.84 2642.96 240.99 o -25 0 2 530.93 627.64 73.28 o -24 0 2 59.44 96.69 38.68 o -23 0 2 2003.51 2028.96 185.33 o -22 0 2 842.68 858.48 89.81 o -21 0 2 1158.74 1405.29 132.70 o -20 0 2 5602.57 5754.99 664.90 o -19 0 2 2310.83 2519.33 215.27 o -18 0 2 447.37 453.94 53.61 o -17 0 2 804.00 722.62 72.27 o -16 0 2 2690.81 2636.07 231.54 o -15 0 2 382.43 412.56 57.32 o -14 0 2 645.49 666.35 66.51 o -13 0 2 316.39 419.93 51.83 o -12 0 2 19053.71 18520.33 1520.64 o -11 0 2 9187.57 8974.92 742.98 o -10 0 2 2552.18 2347.45 197.52 o -9 0 2 13182.01 11881.06 1053.73 o -8 0 2 15138.96 13481.03 1192.09 o -7 0 2 6276.46 6360.55 533.31 o -6 0 2 1312.07 1311.38 113.62 o -5 0 2 11067.75 10755.00 890.00 o -4 0 2 6701.70 6612.88 543.42 o -3 0 2 187.96 252.64 25.90 o -2 0 2 7737.45 6593.65 581.51 o 0 0 2 579.60 543.67 45.98 o 1 0 2 5538.90 5332.68 469.31 o 2 0 2 280.49 434.44 49.70 o 3 0 2 26674.58 27198.25 2208.52 o 4 0 2 26977.47 27385.59 2231.09 o 5 0 2 15803.16 16608.47 1353.01 o 6 0 2 5801.53 5724.51 472.27 o 7 0 2 21687.59 20752.35 1551.47 o 8 0 2 6187.32 6224.25 511.40 o 9 0 2 3443.55 3440.87 287.49 o 10 0 2 5076.57 4847.48 408.06 o 11 0 2 195.73 248.05 42.97 o 12 0 2 4450.57 4472.45 382.29 o 13 0 2 391.82 483.43 50.38 o 14 0 2 1025.46 1100.41 102.24 o 15 0 2 2542.59 2244.81 195.84 o 16 0 2 3147.25 2899.90 256.75 o 17 0 2 798.72 901.24 88.38 o 18 0 2 2254.77 2277.78 204.74 o 19 0 2 6494.30 6258.94 533.52 o 20 0 2 600.71 739.28 74.70 o 21 0 2 1793.91 1725.76 145.65 o 22 0 2 2964.69 2987.04 240.84 o 23 0 2 242.27 276.74 47.77 o 24 0 2 950.30 1038.03 168.65 o 25 0 2 44.66 98.55 57.24 o 26 0 2 5.95 -11.13 57.46 o 27 0 2 102.35 137.91 71.85 o 28 0 2 447.41 434.92 115.22 o 29 0 2 41.16 20.08 75.16 o 30 0 2 374.50 319.88 156.99 o -30 1 2 611.38 367.30 140.70 o -29 1 2 293.65 253.62 51.03 o -28 1 2 401.91 442.94 101.68 o -27 1 2 825.36 758.41 99.30 o -26 1 2 209.03 180.61 57.18 o -25 1 2 234.78 192.18 47.41 o -24 1 2 967.11 1031.47 75.97 o -23 1 2 3.75 47.65 27.53 o -22 1 2 750.14 738.65 56.86 o -21 1 2 4.13 -11.58 19.31 o -20 1 2 66.63 79.32 25.61 o -19 1 2 1153.85 1114.86 75.60 o -18 1 2 861.71 870.19 61.67 o -17 1 2 481.49 463.86 48.01 o -16 1 2 8941.13 8465.88 496.03 o -15 1 2 7010.60 7085.73 445.23 o -14 1 2 1221.16 1217.36 78.29 o -13 1 2 4282.33 4074.58 239.79 o -12 1 2 7250.28 7143.09 414.20 o -11 1 2 197.20 212.57 18.68 o -10 1 2 113.67 129.76 18.68 o -9 1 2 2055.87 2098.28 121.43 o -8 1 2 942.57 918.58 59.57 o -7 1 2 984.91 892.54 57.85 o -6 1 2 1774.34 1691.31 109.58 o -5 1 2 3139.73 2941.48 188.40 o -4 1 2 8614.94 8324.80 497.56 o -3 1 2 7136.06 7228.26 427.18 o -2 1 2 3905.54 4038.84 244.19 o -1 1 2 10011.67 10195.85 613.08 o 0 1 2 12911.11 12706.02 797.94 o 1 1 2 2322.91 2409.79 154.97 o 2 1 2 51.23 64.09 9.31 o 3 1 2 28445.86 28344.21 1797.63 o 4 1 2 1709.97 1854.28 130.42 o 5 1 2 302.62 302.30 29.09 o 6 1 2 861.12 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