#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:27:31 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181239 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/17/2231752.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_2231752_Fobs loop_ _publ_author_name 'Wang, Zhi-Ming' 'Yu, Bin' 'Cui, Yuan' 'Zhang, Xiu-Qing' 'Sun, Xiao-Qiang' _publ_section_title ; 3-(2-Bromophenyl)thiazolo[3,2-a]benzimidazole ; _journal_coeditor_code XU5299 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2540 _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 118.159 _cell_angle_gamma 90.000 _cell_length_a 11.2459 _cell_length_b 9.1554 _cell_length_c 14.2842 _exptl_crystal_F_000 655.88 _reflns_d_resolution_high 0.8107 _cod_data_source_file xu5299Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 110504b in P-1 New: P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 208.94 _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 6155.41 4868.37 208.02 o 2 0 0 4969.99 4477.62 151.92 o 3 0 0 963.01 1101.59 33.76 o 4 0 0 4074.00 3623.70 177.93 o 5 0 0 16988.05 20024.47 1178.49 o 6 0 0 1048.08 1151.25 44.16 o 7 0 0 4120.50 4948.98 177.04 o 8 0 0 1092.13 1116.86 45.02 o 9 0 0 1392.66 1604.58 82.51 o 10 0 0 628.19 662.75 47.21 o 11 0 0 198.35 203.09 28.99 o 12 0 0 285.23 325.45 49.78 o 1 1 0 2406.06 2391.31 56.95 o 2 1 0 6081.65 4717.25 389.77 o 3 1 0 2235.07 2231.43 54.47 o 4 1 0 1723.01 1720.62 79.65 o 5 1 0 905.26 860.15 21.34 o 6 1 0 286.19 352.61 15.65 o 7 1 0 30.05 26.68 6.66 o 8 1 0 1.91 1.45 9.83 o 9 1 0 24.88 19.34 11.56 o 10 1 0 502.31 508.73 29.09 o 11 1 0 3.06 11.56 21.51 o 12 1 0 620.21 675.98 51.79 o 0 2 0 2241.70 2211.35 80.04 o 1 2 0 1917.97 1950.41 51.48 o 2 2 0 5760.34 5453.96 189.63 o 3 2 0 5846.60 5766.01 180.59 o 4 2 0 10679.30 11180.15 451.44 o 5 2 0 805.98 876.61 38.61 o 6 2 0 2388.18 2415.87 87.86 o 7 2 0 70.20 84.34 9.34 o 8 2 0 155.30 160.46 12.17 o 9 2 0 2567.83 3049.06 88.91 o 10 2 0 11.74 27.01 16.23 o 11 2 0 1169.57 1285.65 60.31 o 12 2 0 98.57 171.63 49.36 o 1 3 0 5651.91 4219.87 557.56 o 2 3 0 6.30 6.89 2.00 o 3 3 0 4409.07 4755.18 214.91 o 4 3 0 9.96 16.81 7.13 o 5 3 0 64.20 83.40 10.07 o 6 3 0 2823.66 2484.60 291.93 o 7 3 0 783.02 787.96 27.30 o 8 3 0 2682.26 2857.50 83.51 o 9 3 0 1695.34 1864.93 57.38 o 10 3 0 84.06 74.79 16.01 o 11 3 0 0.23 0.00 29.64 o 0 4 0 1292.96 1350.13 85.44 o 1 4 0 282.06 319.34 14.86 o 2 4 0 3042.12 2863.16 135.26 o 3 4 0 61.97 61.58 6.14 o 4 4 0 32.87 31.04 5.38 o 5 4 0 1152.39 1207.28 81.46 o 6 4 0 214.01 233.68 12.31 o 7 4 0 2207.14 2331.61 113.45 o 8 4 0 771.30 826.96 37.78 o 9 4 0 73.93 74.66 21.16 o 10 4 0 138.35 132.08 27.79 o 11 4 0 129.86 98.70 39.90 o 1 5 0 3738.73 3633.63 98.62 o 2 5 0 1587.99 1455.12 100.41 o 3 5 0 6055.22 6517.83 230.25 o 4 5 0 339.30 273.17 27.33 o 5 5 0 2870.02 2950.76 272.64 o 6 5 0 354.35 369.99 20.06 o 7 5 0 14.73 26.12 12.06 o 8 5 0 898.61 837.82 92.56 o 9 5 0 30.31 30.97 14.70 o 10 5 0 871.77 848.46 109.61 o 0 6 0 750.49 806.58 37.88 o 1 6 0 172.66 198.34 10.75 o 2 6 0 543.27 528.40 35.20 o 3 6 0 438.09 456.78 22.73 o 4 6 0 954.13 1029.87 92.17 o 5 6 0 751.89 739.39 83.86 o 6 6 0 335.59 364.28 20.19 o 7 6 0 372.67 332.99 25.36 o 8 6 0 118.14 104.35 31.35 o 9 6 0 0.42 11.55 27.93 o 10 6 0 14.40 0.00 42.21 o 1 7 0 3013.27 3212.82 96.52 o 2 7 0 76.96 90.63 11.40 o 3 7 0 748.77 787.62 28.05 o 4 7 0 187.30 173.28 16.85 o 5 7 0 1218.40 1276.48 116.89 o 6 7 0 1238.78 1281.74 116.85 o 7 7 0 474.98 551.49 34.31 o 8 7 0 605.68 618.94 50.49 o 9 7 0 171.04 174.64 47.17 o 0 8 0 572.36 628.44 47.34 o 1 8 0 59.77 70.69 11.27 o 2 8 0 463.78 493.12 22.04 o 3 8 0 186.21 172.32 13.58 o 4 8 0 634.05 618.61 23.82 o 5 8 0 475.40 441.73 37.00 o 6 8 0 319.53 366.25 36.64 o 7 8 0 186.60 144.95 17.85 o 8 8 0 0.69 0.00 25.19 o 1 9 0 3.74 7.70 11.93 o 2 9 0 238.95 208.71 17.83 o 3 9 0 354.85 335.00 23.07 o 4 9 0 144.29 141.78 14.52 o 5 9 0 112.53 129.31 17.93 o 6 9 0 3.44 12.37 16.20 o 7 9 0 50.27 76.95 18.25 o 0 10 0 447.80 468.34 36.66 o 1 10 0 21.72 43.80 16.55 o 2 10 0 324.40 328.41 24.15 o 3 10 0 26.27 27.85 17.78 o 4 10 0 102.68 106.98 20.55 o 5 10 0 80.08 41.29 19.89 o 1 11 0 20.99 34.37 18.65 o 2 11 0 0.69 16.45 19.65 o -12 1 1 42.76 73.54 27.81 o -11 1 1 943.38 1063.24 52.37 o -10 1 1 19.84 11.83 15.07 o -9 1 1 545.81 583.44 23.01 o -8 1 1 1292.32 1402.19 38.30 o -7 1 1 5117.67 5983.41 150.86 o -6 1 1 100.28 75.97 5.75 o -5 1 1 2726.35 2836.27 76.95 o -4 1 1 6078.86 6441.74 171.11 o -3 1 1 2833.27 2972.26 90.70 o -2 1 1 6500.08 5932.74 143.33 o -1 1 1 2378.75 2846.68 87.00 o 0 1 1 2595.60 2716.91 136.43 o 1 1 1 4109.62 3982.12 85.36 o 2 1 1 9496.70 9169.68 363.91 o 3 1 1 42.73 82.79 5.18 o 4 1 1 6263.28 6738.90 181.44 o 5 1 1 59.73 76.33 6.91 o 6 1 1 1881.21 1884.16 55.29 o 7 1 1 361.08 363.70 17.35 o 8 1 1 1976.12 2152.27 64.03 o 9 1 1 409.17 396.33 22.84 o 10 1 1 418.37 469.12 27.33 o 11 1 1 338.50 376.43 26.30 o -12 2 1 168.96 182.28 30.78 o -11 2 1 3.60 22.69 20.61 o -10 2 1 41.03 53.29 13.06 o -9 2 1 7.16 7.02 10.96 o -8 2 1 321.04 313.64 16.18 o -7 2 1 131.80 159.59 10.96 o -6 2 1 362.63 353.87 17.45 o -5 2 1 3897.42 3937.38 626.69 o -4 2 1 2493.30 2319.78 275.92 o -3 2 1 1222.07 1288.59 32.81 o -2 2 1 12180.94 10263.33 600.97 o -1 2 1 13347.54 10921.28 385.59 o 0 2 1 1856.47 1987.09 52.48 o 1 2 1 1600.57 1741.15 52.86 o 2 2 1 374.12 348.23 10.57 o 3 2 1 3290.14 3215.93 101.03 o 4 2 1 1864.11 1804.23 221.38 o 5 2 1 1116.77 899.46 142.48 o 6 2 1 143.14 144.91 10.72 o 7 2 1 32.59 17.82 9.36 o 8 2 1 382.53 396.64 20.05 o 9 2 1 163.11 178.86 14.83 o 10 2 1 419.67 418.95 26.18 o 11 2 1 24.65 31.77 23.92 o -12 3 1 6.27 0.00 40.62 o -11 3 1 580.29 623.22 47.51 o -10 3 1 46.17 48.49 15.87 o -9 3 1 442.62 486.75 21.90 o -8 3 1 1.14 0.00 9.60 o -7 3 1 255.41 263.48 19.08 o -6 3 1 870.50 857.08 32.42 o -5 3 1 915.72 933.43 57.66 o -4 3 1 1478.53 1568.54 50.93 o -3 3 1 438.48 439.95 13.09 o -2 3 1 1748.77 1713.17 61.32 o -1 3 1 5285.12 5250.90 284.88 o 0 3 1 861.45 822.56 30.76 o 1 3 1 1121.30 1184.90 42.49 o 2 3 1 1154.20 1005.83 92.67 o 3 3 1 277.07 290.12 19.75 o 4 3 1 1864.57 1752.22 73.66 o 5 3 1 179.88 198.89 18.72 o 6 3 1 2901.27 3074.31 96.71 o 7 3 1 315.49 317.17 16.53 o 8 3 1 40.30 25.03 11.66 o 9 3 1 405.92 388.57 20.58 o 10 3 1 66.23 86.03 17.35 o 11 3 1 190.81 241.70 60.22 o -11 4 1 37.17 36.59 31.90 o -10 4 1 704.67 654.85 52.38 o -9 4 1 75.69 57.52 16.79 o -8 4 1 81.71 77.59 11.08 o -7 4 1 110.80 116.32 10.27 o -6 4 1 3521.89 3698.13 263.98 o -5 4 1 348.15 331.15 22.04 o -4 4 1 4252.00 4498.15 174.37 o -3 4 1 23.55 27.99 4.10 o -2 4 1 1793.82 1993.86 54.48 o -1 4 1 3471.41 3110.42 275.13 o 0 4 1 809.96 854.28 46.41 o 1 4 1 6538.74 6651.91 178.86 o 2 4 1 204.74 204.06 10.61 o 3 4 1 3145.26 3184.05 219.53 o 4 4 1 94.75 83.41 9.46 o 5 4 1 1688.98 1850.74 99.15 o 6 4 1 841.57 792.11 43.90 o 7 4 1 1726.79 1775.87 88.16 o 8 4 1 30.47 39.43 13.22 o 9 4 1 27.41 34.93 21.40 o 10 4 1 265.71 232.25 27.17 o 11 4 1 45.41 74.13 60.24 o -11 5 1 4.33 0.00 23.03 o -10 5 1 14.74 10.21 34.55 o -9 5 1 23.11 3.36 26.02 o -8 5 1 572.27 567.84 33.00 o -7 5 1 1105.61 1173.71 77.72 o -6 5 1 183.14 176.04 13.23 o -5 5 1 0.42 0.00 5.55 o -4 5 1 57.15 46.65 5.92 o -3 5 1 112.64 113.05 8.59 o -2 5 1 892.31 893.20 36.49 o -1 5 1 465.60 479.04 39.60 o 0 5 1 827.30 862.61 27.44 o 1 5 1 131.77 125.70 11.31 o 2 5 1 585.99 553.31 22.39 o 3 5 1 563.32 597.53 54.08 o 4 5 1 18.84 9.20 9.35 o 5 5 1 105.95 129.03 14.91 o 6 5 1 64.05 54.82 11.22 o 7 5 1 501.60 513.17 39.62 o 8 5 1 282.22 285.33 29.33 o 9 5 1 43.47 43.60 15.99 o 10 5 1 104.27 149.37 37.93 o -10 6 1 727.90 761.51 97.14 o -9 6 1 28.77 28.35 20.19 o -8 6 1 954.53 978.46 66.16 o -7 6 1 45.07 63.46 12.11 o -6 6 1 525.11 496.81 44.54 o -5 6 1 1249.51 1260.36 123.43 o -4 6 1 1176.94 1152.98 74.01 o -3 6 1 2100.42 1968.71 138.79 o -2 6 1 1444.74 1462.61 81.67 o -1 6 1 671.25 552.07 65.13 o 0 6 1 4.25 20.52 6.96 o 1 6 1 2275.08 2311.45 70.01 o 2 6 1 41.82 30.35 8.03 o 3 6 1 3029.45 2808.02 88.94 o 4 6 1 145.38 100.61 12.19 o 5 6 1 1490.92 1567.43 150.72 o 6 6 1 469.77 432.78 26.21 o 7 6 1 995.91 1078.99 99.36 o 8 6 1 37.66 36.11 15.53 o 9 6 1 12.06 14.35 23.21 o -9 7 1 9.29 0.00 22.01 o -8 7 1 66.37 86.78 20.44 o -7 7 1 355.09 331.29 25.42 o -6 7 1 364.18 382.38 31.52 o -5 7 1 629.23 552.86 53.94 o -4 7 1 24.77 25.96 10.50 o -3 7 1 2.84 20.64 12.19 o -2 7 1 174.87 180.13 21.16 o -1 7 1 141.95 169.27 9.91 o 0 7 1 975.65 1071.72 35.50 o 1 7 1 64.74 76.24 9.56 o 2 7 1 36.42 27.70 8.90 o 3 7 1 143.03 153.65 15.86 o 4 7 1 42.42 43.69 10.94 o 5 7 1 64.34 57.39 12.44 o 6 7 1 41.73 48.84 13.55 o 7 7 1 46.08 44.45 16.96 o 8 7 1 123.84 152.40 21.23 o 9 7 1 147.22 141.08 58.62 o -8 8 1 612.74 669.49 99.19 o -7 8 1 24.78 46.69 15.22 o -6 8 1 41.12 46.67 13.81 o -5 8 1 84.33 99.82 14.77 o -4 8 1 100.19 78.37 12.67 o -3 8 1 272.41 267.60 19.25 o -2 8 1 23.29 28.60 10.73 o -1 8 1 161.08 158.26 12.30 o 0 8 1 42.80 57.43 10.33 o 1 8 1 1694.01 1811.41 59.75 o 2 8 1 486.73 521.43 26.85 o 3 8 1 161.49 157.62 15.60 o 4 8 1 11.93 22.85 12.10 o 5 8 1 171.56 189.73 18.57 o 6 8 1 187.87 172.95 32.04 o 7 8 1 70.48 111.59 17.63 o 8 8 1 199.57 237.60 49.96 o -7 9 1 68.56 73.48 30.32 o -6 9 1 101.78 111.99 18.17 o -5 9 1 12.02 0.03 15.38 o -4 9 1 433.43 460.70 28.23 o -3 9 1 163.44 162.19 28.40 o -2 9 1 331.84 331.48 22.05 o -1 9 1 648.36 652.12 36.47 o 0 9 1 17.27 32.85 12.10 o 1 9 1 1.00 8.49 12.19 o 2 9 1 31.69 37.17 15.53 o 3 9 1 445.17 421.06 26.62 o 4 9 1 2077.84 2145.38 82.68 o 5 9 1 53.08 68.54 17.72 o 6 9 1 42.12 61.33 17.51 o -6 10 1 1.27 0.00 22.84 o -5 10 1 3.53 11.88 23.76 o -4 10 1 4.14 8.57 17.84 o -3 10 1 85.24 111.69 19.31 o -2 10 1 0.82 26.84 17.12 o -1 10 1 66.85 75.41 17.30 o 0 10 1 41.52 57.64 14.72 o 1 10 1 3.11 18.24 16.56 o 2 10 1 0.43 19.06 17.65 o 3 10 1 16.48 20.07 16.52 o 4 10 1 8.64 0.00 23.58 o 5 10 1 4.73 0.00 22.16 o -3 11 1 31.56 50.14 20.49 o -2 11 1 68.13 97.52 21.02 o -1 11 1 15.45 23.80 18.30 o 0 11 1 345.10 317.54 29.92 o 1 11 1 115.45 147.08 25.50 o 2 11 1 57.13 85.86 20.13 o -12 0 2 693.53 663.45 70.12 o -11 0 2 87.83 122.18 35.55 o -10 0 2 340.58 359.26 28.59 o -9 0 2 198.01 185.36 14.45 o -8 0 2 608.87 599.93 27.08 o -7 0 2 10721.19 13021.54 459.61 o -6 0 2 145.34 139.98 11.88 o -5 0 2 15322.03 17028.01 684.79 o -4 0 2 184.80 259.45 13.37 o -3 0 2 18302.28 18395.36 760.01 o -2 0 2 10186.81 8266.48 293.36 o -1 0 2 840.09 710.07 31.13 o 0 0 2 21866.34 16651.20 1018.06 o 2 0 2 22404.23 20159.60 907.36 o 3 0 2 3368.60 2704.04 169.17 o 4 0 2 182.49 133.01 12.41 o 5 0 2 14.10 45.56 11.85 o 6 0 2 1422.25 1643.39 80.29 o 7 0 2 4428.06 5738.58 264.42 o 8 0 2 4857.04 6204.09 286.12 o 9 0 2 1574.26 1700.87 87.82 o 10 0 2 834.96 917.16 60.51 o 11 0 2 14.52 36.81 29.63 o -12 1 2 130.66 166.67 28.29 o -11 1 2 27.60 40.24 22.92 o -10 1 2 1508.12 1543.14 47.86 o -9 1 2 782.80 770.61 27.44 o -8 1 2 7.11 6.73 6.87 o -7 1 2 64.64 58.07 6.23 o -6 1 2 4.93 4.64 3.95 o -5 1 2 529.27 508.93 14.40 o -4 1 2 43.38 61.95 4.83 o -3 1 2 1967.55 1988.67 58.38 o -2 1 2 1061.55 1208.59 37.56 o -1 1 2 2368.84 2591.67 76.28 o 0 1 2 114.61 114.23 5.78 o 1 1 2 7.88 10.71 2.20 o 2 1 2 64.48 61.76 16.79 o 3 1 2 177.25 243.68 17.37 o 4 1 2 1185.82 1271.97 37.64 o 5 1 2 2941.69 3158.98 103.64 o 6 1 2 515.11 496.47 22.28 o 7 1 2 661.74 702.04 30.16 o 8 1 2 72.97 89.63 15.09 o 9 1 2 51.89 54.29 17.06 o 10 1 2 131.61 120.90 20.26 o 11 1 2 47.06 73.05 22.53 o -12 2 2 5.59 18.03 32.15 o -11 2 2 1036.80 1072.65 51.28 o -10 2 2 3.73 12.85 13.53 o -9 2 2 4015.82 4540.93 129.37 o -8 2 2 4261.37 4902.89 138.89 o -7 2 2 1693.77 1962.24 54.84 o -6 2 2 392.52 523.80 21.22 o -5 2 2 1529.61 1663.84 46.09 o -4 2 2 3067.99 3065.51 84.32 o -3 2 2 15235.51 13464.06 585.46 o -2 2 2 17144.09 15780.65 573.49 o -1 2 2 43656.37 35561.46 1329.44 o 0 2 2 1662.18 1412.76 284.04 o 1 2 2 332.36 309.22 11.91 o 2 2 2 7720.92 7380.79 251.46 o 3 2 2 280.18 332.47 13.98 o 4 2 2 12941.82 14936.52 593.25 o 5 2 2 6.22 8.02 4.16 o 6 2 2 2982.77 3248.02 92.77 o 7 2 2 9.50 14.00 10.25 o 8 2 2 1277.26 1382.36 51.14 o 9 2 2 3.02 23.91 16.63 o 10 2 2 31.58 46.25 19.56 o 11 2 2 685.49 718.99 48.32 o -12 3 2 78.83 97.89 41.08 o -11 3 2 323.84 295.06 20.73 o -10 3 2 253.43 240.42 19.10 o -9 3 2 24.10 25.81 10.81 o -8 3 2 1103.55 1167.29 37.02 o -7 3 2 125.84 122.02 8.96 o -6 3 2 8874.56 9908.82 375.75 o -5 3 2 3.62 11.91 3.82 o -4 3 2 4240.28 4350.92 134.13 o -3 3 2 7.43 4.75 1.69 o -2 3 2 2208.37 2385.35 162.64 o -1 3 2 19364.84 17665.56 879.83 o 0 3 2 326.98 370.72 18.23 o 1 3 2 8420.64 7969.59 317.47 o 2 3 2 2565.09 2683.20 66.10 o 3 3 2 1771.35 1697.30 47.27 o 4 3 2 27.43 13.38 5.65 o 5 3 2 664.09 587.59 27.31 o 6 3 2 117.81 109.16 9.92 o 7 3 2 738.99 726.13 29.91 o 8 3 2 450.19 427.00 21.79 o 9 3 2 1435.39 1511.30 104.56 o 10 3 2 96.63 85.23 23.66 o -12 4 2 615.16 707.14 74.15 o -11 4 2 4.84 0.00 22.71 o -10 4 2 13.93 22.70 18.41 o -9 4 2 324.64 342.04 34.37 o -8 4 2 276.94 263.42 17.94 o -7 4 2 459.24 527.17 22.84 o -6 4 2 901.72 940.24 68.93 o -5 4 2 4106.73 4738.52 152.14 o -4 4 2 457.59 513.68 22.70 o -3 4 2 451.95 548.65 19.62 o -2 4 2 172.18 197.59 9.46 o -1 4 2 13.30 25.37 4.10 o 0 4 2 2881.12 2809.63 148.82 o 1 4 2 124.22 118.77 7.08 o 2 4 2 3584.42 3397.62 187.16 o 3 4 2 2612.12 2614.63 79.85 o 4 4 2 742.47 811.47 46.52 o 5 4 2 105.04 98.94 11.09 o 6 4 2 5.20 0.00 9.12 o 7 4 2 1067.07 1120.76 77.84 o 8 4 2 714.78 740.99 41.66 o 9 4 2 1.19 0.00 15.97 o 10 4 2 242.71 281.96 38.08 o -11 5 2 122.55 113.81 48.18 o -10 5 2 1408.93 1452.36 83.87 o -9 5 2 357.36 305.24 27.58 o 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