#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:50:05 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181298 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/76/2237606.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_2237606_Fobs loop_ _publ_author_name 'Bunev, Alexander S.' 'Sukhonosova, Elena V.' 'Syrazhetdinova, Dinara R.' 'Statsyuk, Vladimir E.' 'Ostapenko, Gennady I.' 'Khrustalev, Victor N.' _publ_section_title ; 3-Bromo-7-methoxy-2-phenylimidazo[2,1-b][1,3]benzothiazole ; _journal_coeditor_code CV5391 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o531 _journal_volume 69 _journal_year 2013 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.810 _cell_angle_gamma 90.000 _cell_length_a 3.8346 _cell_length_b 9.4848 _cell_length_c 37.2365 _exptl_crystal_F_000 720.00 _reflns_d_resolution_high 0.7107 _cod_data_source_file cv5391Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' B1 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 346.94 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 5106.56 5021.52 114.23 o 1 1 0 873.31 1037.97 18.05 o 2 1 0 580.45 629.53 15.13 o 3 1 0 680.57 721.88 17.81 o 4 1 0 496.61 492.94 16.87 o 5 1 0 49.24 87.51 16.67 o 0 2 0 15354.18 15356.42 479.62 o 1 2 0 17.81 31.49 4.73 o 2 2 0 2833.31 2775.78 46.24 o 3 2 0 6.14 3.03 6.23 o 4 2 0 1122.37 1095.50 26.88 o 5 2 0 261.07 301.51 19.46 o 1 3 0 11689.79 11921.64 186.69 o 2 3 0 251.80 310.52 10.29 o 3 3 0 924.59 889.49 20.13 o 4 3 0 11.24 29.22 11.47 o 5 3 0 127.52 135.41 17.97 o 0 4 0 437.26 461.46 41.21 o 1 4 0 39.23 42.27 6.75 o 2 4 0 2424.89 2616.64 44.18 o 3 4 0 1260.61 1263.22 27.63 o 4 4 0 6.54 16.54 19.31 o 5 4 0 770.14 769.71 29.80 o 1 5 0 8444.26 8422.00 133.76 o 2 5 0 389.21 375.65 13.58 o 3 5 0 2085.12 2056.84 40.47 o 4 5 0 244.66 271.58 20.72 o 0 6 0 12814.26 13072.03 290.45 o 1 6 0 374.91 425.04 22.35 o 2 6 0 2268.96 2293.04 39.99 o 3 6 0 389.76 403.88 20.24 o 4 6 0 304.87 282.66 19.99 o 1 7 0 194.48 189.24 9.62 o 2 7 0 523.49 521.18 18.24 o 3 7 0 637.57 656.29 29.45 o 4 7 0 633.39 647.35 27.13 o 0 8 0 4695.96 4892.08 281.43 o 1 8 0 4.75 15.52 10.45 o 2 8 0 1512.68 1464.35 37.94 o 3 8 0 639.81 630.87 25.77 o 4 8 0 948.30 971.14 34.38 o 1 9 0 428.31 443.93 18.76 o 2 9 0 119.58 152.79 17.00 o 3 9 0 803.12 761.56 29.60 o 0 10 0 276.78 252.53 24.94 o 1 10 0 2.81 14.20 11.92 o 2 10 0 257.61 234.83 19.86 o 3 10 0 38.05 31.89 18.32 o 1 11 0 1372.56 1396.85 40.07 o 2 11 0 464.75 425.84 23.55 o 3 11 0 898.25 887.52 67.39 o 0 12 0 160.72 153.52 28.26 o 1 12 0 150.35 183.63 22.04 o 2 12 0 31.27 47.20 23.16 o 1 13 0 105.81 129.91 22.82 o -5 0 1 2528.54 2586.29 80.67 o -3 0 1 3842.90 3751.24 88.07 o -1 0 1 2213.21 2657.87 71.22 o 1 0 1 1316.89 1343.83 69.42 o 3 0 1 192.42 230.06 15.89 o 5 0 1 8.17 0.00 11.20 o -5 1 1 74.27 78.10 16.17 o -4 1 1 832.26 818.92 23.35 o -3 1 1 357.46 347.07 13.40 o -2 1 1 1867.38 1941.79 34.49 o -1 1 1 7330.50 7184.79 112.64 o 0 1 1 148.44 145.89 3.69 o 1 1 1 839.76 1005.27 18.84 o 2 1 1 670.49 674.29 18.00 o 3 1 1 10987.51 10860.76 172.56 o 4 1 1 17.72 20.98 13.34 o 5 1 1 2043.14 1986.77 46.28 o -5 2 1 959.80 945.79 29.64 o -4 2 1 312.54 322.21 24.73 o -3 2 1 1446.18 1387.48 27.09 o -2 2 1 1890.05 2046.29 38.29 o -1 2 1 10907.19 11555.80 180.80 o 0 2 1 5550.81 5533.86 87.14 o 1 2 1 1454.47 1562.79 40.97 o 2 2 1 12315.44 12513.63 197.37 o 3 2 1 1304.20 1329.52 26.41 o 4 2 1 2424.04 2402.16 47.68 o 5 2 1 6.99 0.00 10.35 o -5 3 1 4.46 0.00 11.54 o -4 3 1 2242.45 2160.69 50.85 o -3 3 1 653.45 605.53 20.38 o -2 3 1 2082.89 2023.79 34.72 o -1 3 1 4135.99 4455.15 97.40 o 0 3 1 297.49 320.42 18.52 o 1 3 1 423.31 410.00 11.61 o 2 3 1 10.45 26.68 6.02 o 3 3 1 2349.86 2317.28 40.95 o 4 3 1 304.15 315.10 16.09 o 5 3 1 16.19 20.46 10.90 o -5 4 1 247.44 281.01 21.68 o -4 4 1 161.50 149.22 24.90 o -3 4 1 131.58 167.48 10.92 o -2 4 1 1864.70 1835.88 32.16 o -1 4 1 588.78 614.90 19.64 o 0 4 1 4818.86 4708.77 75.20 o 1 4 1 3864.36 4190.21 67.75 o 2 4 1 10453.91 10348.28 163.81 o 3 4 1 26.72 46.39 9.31 o 4 4 1 3953.66 3909.55 72.51 o 5 4 1 438.94 484.51 24.82 o -5 5 1 98.67 143.92 20.00 o -4 5 1 873.32 824.22 28.04 o -3 5 1 218.47 227.73 12.27 o -2 5 1 3001.53 3135.74 52.37 o -1 5 1 280.39 307.94 9.38 o 0 5 1 151.16 158.79 9.78 o 1 5 1 615.41 590.21 12.86 o 2 5 1 45.38 52.23 6.97 o 3 5 1 1301.60 1219.52 27.22 o 4 5 1 32.39 32.26 12.03 o -4 6 1 67.34 112.72 17.58 o -3 6 1 947.94 955.10 29.21 o -2 6 1 3595.38 3677.47 61.03 o -1 6 1 27.78 35.66 5.61 o 0 6 1 1892.45 1900.50 35.44 o 1 6 1 25.15 25.34 6.31 o 2 6 1 2632.87 2750.10 46.90 o 3 6 1 97.89 112.11 21.56 o 4 6 1 710.70 712.61 28.57 o -4 7 1 9.38 29.27 17.69 o -3 7 1 85.29 104.84 15.95 o -2 7 1 107.36 146.99 14.02 o -1 7 1 1635.96 1571.29 30.96 o 0 7 1 1371.48 1626.25 55.58 o 1 7 1 3482.91 3245.47 64.00 o 2 7 1 21.87 30.40 10.87 o 3 7 1 3392.68 3401.64 73.80 o 4 7 1 5.06 21.13 17.23 o -4 8 1 23.84 28.77 18.52 o -3 8 1 659.08 726.96 28.04 o -2 8 1 299.38 313.22 24.54 o -1 8 1 4511.91 4334.61 153.40 o 0 8 1 222.57 240.16 10.86 o 1 8 1 704.62 685.96 21.21 o 2 8 1 212.49 215.29 15.99 o 3 8 1 157.10 163.52 17.72 o 4 8 1 48.22 55.74 18.99 o -3 9 1 492.12 544.91 26.12 o -2 9 1 30.29 33.27 14.83 o -1 9 1 4954.37 4708.83 87.77 o 0 9 1 127.25 108.23 10.34 o 1 9 1 2259.96 2255.38 50.98 o 2 9 1 235.58 236.45 17.76 o 3 9 1 754.88 757.18 29.38 o -3 10 1 237.93 279.82 22.99 o -2 10 1 18.93 4.80 14.90 o -1 10 1 948.31 936.03 25.93 o 0 10 1 1331.81 1364.58 37.25 o 1 10 1 562.62 581.59 23.03 o 2 10 1 1519.78 1371.24 114.82 o 3 10 1 4.72 15.31 18.43 o -3 11 1 730.78 663.69 30.43 o -2 11 1 164.12 176.29 18.78 o -1 11 1 1149.13 1204.08 41.03 o 0 11 1 428.50 448.44 23.29 o 1 11 1 160.29 177.21 36.46 o 2 11 1 268.07 288.37 21.22 o 3 11 1 34.08 46.37 23.60 o -2 12 1 564.48 546.54 46.09 o -1 12 1 121.30 148.77 21.84 o 0 12 1 1106.91 1065.95 46.10 o 1 12 1 347.47 372.53 44.30 o 2 12 1 513.13 561.39 31.71 o -1 13 1 297.46 350.27 27.88 o 0 13 1 522.87 485.57 26.80 o 1 13 1 67.00 108.64 21.62 o -4 0 2 410.86 417.31 36.53 o -2 0 2 1952.00 1978.31 47.92 o 2 0 2 10819.59 11053.31 246.40 o 4 0 2 1597.90 1578.10 45.09 o -5 1 2 160.52 172.47 16.96 o -4 1 2 2217.17 2135.39 43.10 o -3 1 2 85.16 67.08 8.92 o -2 1 2 7407.06 7132.96 113.39 o -1 1 2 2531.08 2688.94 49.88 o 0 1 2 14076.10 13596.95 238.22 o 1 1 2 1982.39 2205.57 39.11 o 2 1 2 1460.52 1545.64 64.08 o 3 1 2 115.16 114.00 9.25 o 4 1 2 369.08 366.13 15.64 o 5 1 2 278.12 326.89 23.02 o -5 2 2 99.10 125.04 16.51 o -4 2 2 2.32 10.24 8.71 o -3 2 2 4689.28 4557.35 75.17 o -2 2 2 18.16 1.03 6.66 o -1 2 2 13276.74 13391.06 209.47 o 0 2 2 2157.91 2217.50 61.48 o 1 2 2 8166.49 8400.16 131.88 o 2 2 2 3237.12 3342.49 55.03 o 3 2 2 287.48 327.33 12.89 o 4 2 2 685.78 661.37 20.90 o 5 2 2 7.45 0.00 10.41 o -5 3 2 79.82 44.04 26.69 o -4 3 2 694.94 686.92 21.76 o -3 3 2 1248.70 1198.01 24.13 o -2 3 2 350.19 357.63 15.12 o -1 3 2 2016.90 2162.27 58.73 o 0 3 2 1059.70 1169.17 36.84 o 1 3 2 911.00 1016.38 67.51 o 2 3 2 1785.16 1943.46 33.77 o 3 3 2 1511.79 1488.62 28.71 o 4 3 2 218.56 222.73 22.28 o 5 3 2 761.43 789.01 25.24 o -5 4 2 1056.42 1071.90 34.78 o -4 4 2 25.61 34.94 12.10 o -3 4 2 5624.64 5487.61 96.81 o -2 4 2 255.67 262.68 13.99 o -1 4 2 9768.43 9368.64 147.63 o 0 4 2 3636.98 4177.27 103.10 o 1 4 2 1504.81 1391.72 24.40 o 2 4 2 631.24 654.97 15.01 o 3 4 2 62.20 84.53 8.79 o 4 4 2 805.51 737.13 32.22 o 5 4 2 12.92 3.31 14.90 o -5 5 2 0.32 20.58 15.30 o -4 5 2 12.30 0.61 19.75 o -3 5 2 1027.30 1038.70 24.58 o -2 5 2 5209.18 5421.51 106.38 o -1 5 2 390.14 371.71 11.39 o 0 5 2 2403.86 2514.15 46.89 o 1 5 2 3754.73 3747.49 61.04 o 2 5 2 413.08 483.58 12.86 o 3 5 2 1787.32 1756.21 35.68 o 4 5 2 323.10 354.78 24.34 o -4 6 2 193.21 193.64 18.75 o -3 6 2 1514.12 1473.51 37.92 o -2 6 2 561.39 562.84 14.21 o -1 6 2 945.48 1001.73 50.84 o 0 6 2 39.89 60.78 9.96 o 1 6 2 1495.12 1531.18 51.82 o 2 6 2 1194.98 1271.33 25.47 o 3 6 2 1023.23 1061.85 38.66 o 4 6 2 444.81 479.62 24.03 o -4 7 2 1207.07 1170.50 36.14 o -3 7 2 293.57 313.58 19.07 o -2 7 2 7487.94 7503.31 148.54 o -1 7 2 38.52 41.52 6.55 o 0 7 2 2886.63 2926.38 49.37 o 1 7 2 4367.46 4127.50 86.98 o 2 7 2 111.38 113.29 11.96 o 3 7 2 471.00 527.62 23.08 o 4 7 2 28.78 33.00 17.74 o -4 8 2 125.91 144.06 19.91 o -3 8 2 80.58 61.65 15.74 o -2 8 2 4036.81 3844.26 81.34 o -1 8 2 76.96 81.59 11.05 o 0 8 2 873.86 900.69 20.04 o 1 8 2 9.35 33.98 8.06 o 2 8 2 595.91 658.41 24.28 o 3 8 2 74.92 72.63 16.60 o 4 8 2 1159.30 1173.84 41.90 o -3 9 2 48.42 79.19 18.32 o -2 9 2 993.63 917.16 36.22 o -1 9 2 3.92 29.73 11.43 o 0 9 2 244.59 266.33 16.24 o 1 9 2 164.11 178.51 13.23 o 2 9 2 1267.19 1219.20 64.02 o 3 9 2 284.55 334.61 22.50 o -3 10 2 923.53 895.46 32.58 o -2 10 2 96.84 85.89 16.75 o -1 10 2 1821.65 1807.50 44.97 o 0 10 2 986.67 1049.75 32.17 o 1 10 2 102.12 97.18 14.82 o 2 10 2 2645.93 2237.55 353.98 o 3 10 2 3.17 0.00 17.81 o -3 11 2 212.15 229.67 22.79 o -2 11 2 23.54 59.16 17.22 o -1 11 2 823.65 850.28 34.52 o 0 11 2 23.78 27.85 16.51 o 1 11 2 663.19 635.61 26.75 o 2 11 2 248.62 265.00 25.31 o 3 11 2 880.73 850.09 94.76 o -2 12 2 17.00 28.94 21.39 o -1 12 2 1273.83 1316.76 44.56 o 0 12 2 623.65 631.30 27.83 o 1 12 2 400.84 390.42 26.95 o 2 12 2 31.45 43.80 22.08 o -1 13 2 112.17 103.06 22.09 o 0 13 2 48.04 27.10 19.04 o 1 13 2 825.92 810.80 35.57 o -5 0 3 45.50 20.11 15.01 o -3 0 3 1933.05 1898.17 48.71 o 1 0 3 36095.85 36639.42 811.96 o 3 0 3 3048.02 2956.52 78.89 o 5 0 3 578.42 574.63 33.05 o -5 1 3 1498.98 1460.05 37.74 o -3 1 3 2.58 0.67 5.64 o -2 1 3 2133.84 2157.10 48.46 o -1 1 3 5736.83 5704.23 172.99 o 0 1 3 1209.85 1325.26 19.39 o 1 1 3 540.10 519.66 13.95 o 2 1 3 1020.76 977.24 25.56 o 3 1 3 61.98 65.29 8.70 o 4 1 3 607.41 622.11 17.87 o 5 1 3 461.02 489.48 22.74 o -5 2 3 121.68 133.91 19.72 o -4 2 3 70.51 89.50 12.32 o -3 2 3 1617.06 1580.99 29.92 o -2 2 3 814.03 811.98 16.73 o -1 2 3 7019.60 7117.00 120.62 o 0 2 3 9125.49 9296.82 145.68 o 1 2 3 7201.53 7241.44 113.90 o 2 2 3 2259.59 2414.31 54.76 o 3 2 3 1369.85 1351.26 26.77 o 4 2 3 57.63 73.03 32.18 o 5 2 3 211.76 231.98 17.97 o -5 3 3 9.14 0.27 14.98 o -4 3 3 874.66 812.84 23.14 o -3 3 3 138.63 164.87 10.84 o -2 3 3 2910.46 2976.27 67.02 o -1 3 3 582.55 676.40 44.44 o 0 3 3 17045.51 16894.27 264.65 o 1 3 3 68.31 68.95 8.59 o 2 3 3 8030.73 7867.94 125.14 o 3 3 3 234.85 244.61 11.13 o 4 3 3 933.14 921.14 38.15 o 5 3 3 529.63 542.94 24.67 o -5 4 3 36.73 51.80 18.28 o -4 4 3 704.98 659.44 25.62 o -3 4 3 2.19 19.66 9.62 o -2 4 3 178.73 231.71 9.87 o -1 4 3 1397.18 1567.89 31.77 o 0 4 3 528.50 500.07 29.80 o 1 4 3 2864.11 3023.21 49.23 o 2 4 3 2044.01 2024.57 35.26 o 3 4 3 11.70 35.97 8.63 o 4 4 3 1955.31 1888.85 37.44 o 5 4 3 36.28 39.20 16.38 o -5 5 3 497.82 498.97 26.33 o -4 5 3 1386.34 1315.83 36.67 o -3 5 3 333.52 351.51 14.31 o -2 5 3 4183.14 4254.06 130.80 o -1 5 3 906.64 895.88 17.81 o 0 5 3 4792.59 4644.47 74.46 o 1 5 3 3633.99 4012.95 65.18 o 2 5 3 4783.12 4898.84 79.78 o 3 5 3 1168.59 1158.15 26.33 o 4 5 3 640.57 683.64 49.79 o -4 6 3 125.80 125.76 18.08 o -3 6 3 753.16 744.83 25.56 o -2 6 3 577.27 555.39 13.87 o -1 6 3 2300.97 2154.92 42.46 o 0 6 3 4.46 15.12 7.34 o 1 6 3 6030.88 5838.76 96.16 o 2 6 3 422.55 435.31 12.99 o 3 6 3 2490.44 2517.77 48.44 o 4 6 3 158.66 196.62 18.75 o -4 7 3 598.53 620.37 27.55 o -3 7 3 155.97 149.82 16.76 o -2 7 3 2070.02 2076.05 47.34 o -1 7 3 495.28 451.03 21.94 o 0 7 3 17.36 30.54 7.60 o 1 7 3 1788.01 1762.11 32.27 o 2 7 3 55.97 45.10 7.31 o 3 7 3 516.73 540.64 23.22 o 4 7 3 182.56 225.11 20.22 o -4 8 3 39.68 48.26 18.75 o -3 8 3 476.88 509.41 25.12 o -2 8 3 78.82 107.76 16.38 o -1 8 3 2215.60 2045.97 41.99 o 0 8 3 77.34 72.02 8.06 o 1 8 3 12925.95 12246.18 193.71 o 2 8 3 7.56 28.33 13.20 o 3 8 3 732.12 735.47 28.17 o 4 8 3 651.51 665.71 29.35 o -3 9 3 7.29 10.67 16.70 o -2 9 3 23.75 25.82 14.40 o -1 9 3 173.43 178.50 13.69 o 0 9 3 95.40 142.41 13.47 o 1 9 3 393.87 381.51 17.26 o 2 9 3 1129.92 1069.06 57.05 o 3 9 3 921.88 953.05 33.01 o -3 10 3 1629.24 1576.78 44.04 o -2 10 3 107.80 109.93 17.06 o -1 10 3 1033.15 1064.44 28.57 o 0 10 3 17.62 43.05 14.86 o 1 10 3 21.86 36.43 12.62 o 2 10 3 244.44 273.66 23.02 o 3 10 3 45.52 47.56 18.30 o -3 11 3 147.75 128.83 21.34 o -2 11 3 1108.05 1047.60 33.80 o -1 11 3 470.17 469.03 27.89 o 0 11 3 1118.04 1164.79 35.47 o 1 11 3 93.07 111.16 17.76 o 2 11 3 1054.85 1016.21 44.70 o 3 11 3 247.82 249.22 29.38 o -2 12 3 240.93 234.20 25.91 o -1 12 3 51.93 101.26 19.79 o 0 12 3 179.39 248.08 20.68 o 1 12 3 72.97 73.65 20.29 o 2 12 3 631.47 616.36 34.07 o -1 13 3 23.11 21.51 20.11 o 0 13 3 85.13 83.60 19.75 o 1 13 3 145.10 159.31 24.24 o -4 0 4 985.48 937.18 37.76 o -2 0 4 3120.38 3116.27 72.59 o 0 0 4 6636.09 6946.62 133.71 o 2 0 4 1068.65 1052.12 33.97 o 4 0 4 1849.19 1790.76 49.39 o -5 1 4 477.67 498.77 23.57 o -4 1 4 3234.95 3138.55 59.88 o -3 1 4 1501.82 1512.30 29.05 o -2 1 4 692.85 628.05 15.75 o -1 1 4 353.71 325.88 17.04 o 0 1 4 668.07 666.41 11.50 o 1 1 4 650.39 642.67 17.59 o 2 1 4 5530.06 5710.76 123.20 o 3 1 4 658.85 649.93 16.88 o 4 1 4 3979.47 3893.57 63.57 o 5 1 4 70.19 73.45 15.58 o -5 2 4 527.23 539.05 23.94 o -4 2 4 1592.13 1549.44 34.64 o -3 2 4 1624.65 1611.01 30.44 o -2 2 4 5824.06 5892.69 94.21 o -1 2 4 404.06 424.33 10.44 o 0 2 4 380.41 401.60 15.65 o 1 2 4 8098.24 8591.91 135.07 o 2 2 4 1224.08 1284.12 33.40 o 3 2 4 4748.92 4744.69 78.25 o 4 2 4 795.08 794.53 29.96 o 5 2 4 561.05 589.26 34.32 o -5 3 4 741.84 710.42 39.87 o -4 3 4 466.95 451.99 20.79 o -3 3 4 2735.32 2636.31 49.85 o -2 3 4 1049.21 1012.75 21.49 o -1 3 4 1315.88 1308.95 48.00 o 0 3 4 2284.26 2258.65 36.75 o 1 3 4 1427.61 1448.13 25.22 o 2 3 4 2168.39 2226.40 38.08 o 3 3 4 80.58 72.22 9.50 o 4 3 4 36.40 32.45 21.25 o 5 3 4 168.05 195.04 23.52 o -5 4 4 399.09 441.70 24.62 o -4 4 4 0.07 0.00 18.89 o -3 4 4 2897.92 2820.63 52.95 o -2 4 4 1056.99 1043.82 22.51 o -1 4 4 2158.13 2039.96 46.43 o 0 4 4 1581.57 1671.34 40.95 o 1 4 4 10041.86 10214.74 160.64 o 2 4 4 0.17 0.56 6.14 o 3 4 4 4918.25 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