#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:50:22 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181299 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/77/2237796.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_2237796_Fobs loop_ _publ_author_name 'Mammadova, Gunay Z.' 'Matsulevich, Zhanna V.' 'Borisova, Galina N.' 'Borisov, Alexander V.' 'Khrustalev, Victor N.' _publ_section_title ; 3-(4-Methoxyphenyl)-1,3-selenazolo[2,3-b][1,3]benzothiazol-4-ium hydrogen sulfate ; _journal_coeditor_code CV5401 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o703 _journal_page_last o704 _journal_volume 69 _journal_year 2013 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.294 _cell_angle_gamma 90.000 _cell_length_a 4.6408 _cell_length_b 18.2634 _cell_length_c 9.4482 _exptl_crystal_F_000 444.00 _reflns_d_resolution_high 0.7330 _cod_data_source_file cv5401Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' M645 in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 126.81 _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+1/2, -z' 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 0 -24 0 6.99 0.00 30.84 o 1 -24 0 304.75 283.19 53.34 o 1 -23 0 953.29 916.56 90.15 o 2 -23 0 130.70 75.27 39.27 o 0 -22 0 259.54 212.59 42.26 o 1 -22 0 237.67 163.72 42.18 o 2 -22 0 81.32 102.15 37.79 o 1 -21 0 312.13 248.57 46.08 o 2 -21 0 233.40 200.05 42.63 o 3 -21 0 415.71 364.64 60.98 o 0 -20 0 310.15 270.50 47.22 o 1 -20 0 338.25 358.95 36.10 o 2 -20 0 210.63 153.19 42.85 o 3 -20 0 750.16 673.74 82.45 o 1 -19 0 180.18 148.87 24.26 o 2 -19 0 232.85 253.75 42.69 o 3 -19 0 242.22 292.27 52.51 o 4 -19 0 10.24 0.00 33.44 o 0 -18 0 786.90 727.37 72.53 o 1 -18 0 597.57 563.99 41.95 o 2 -18 0 77.95 64.34 31.59 o 3 -18 0 760.12 772.28 60.89 o 4 -18 0 70.73 39.25 32.64 o 1 -17 0 405.27 356.62 44.10 o 2 -17 0 928.27 903.95 58.34 o 3 -17 0 281.95 304.61 37.92 o 4 -17 0 5.33 0.00 24.62 o 0 -16 0 3104.15 3004.92 222.55 o 1 -16 0 466.95 471.56 30.71 o 2 -16 0 223.48 218.93 29.40 o 3 -16 0 435.45 504.82 46.50 o 4 -16 0 168.64 137.29 32.31 o 1 -15 0 965.88 968.78 48.08 o 2 -15 0 157.98 172.22 21.43 o 3 -15 0 303.09 368.45 38.48 o 4 -15 0 475.53 570.32 53.90 o 5 -15 0 389.20 509.63 53.55 o 0 -14 0 748.34 744.09 43.73 o 1 -14 0 1612.82 1742.02 77.14 o 2 -14 0 1017.21 999.90 51.81 o 3 -14 0 864.91 820.27 59.66 o 4 -14 0 472.22 553.90 49.73 o 5 -14 0 77.78 89.54 30.76 o 1 -13 0 410.26 436.81 23.23 o 2 -13 0 1751.19 1798.73 82.53 o 3 -13 0 74.51 123.73 24.38 o 4 -13 0 417.11 481.69 48.24 o 5 -13 0 361.05 388.21 49.52 o 0 -12 0 874.56 836.67 46.70 o 1 -12 0 686.00 689.87 30.95 o 2 -12 0 225.80 226.70 18.73 o 3 -12 0 1303.53 1363.81 112.92 o 4 -12 0 629.88 619.16 73.12 o 5 -12 0 391.17 376.97 43.42 o 1 -11 0 1539.10 1573.90 63.27 o 2 -11 0 1626.50 1645.27 76.81 o 3 -11 0 105.95 103.76 23.39 o 4 -11 0 340.70 440.46 68.34 o 5 -11 0 342.72 391.53 71.17 o 0 -10 0 4323.03 4860.58 247.61 o 1 -10 0 624.35 606.34 27.68 o 2 -10 0 439.41 478.29 29.10 o 3 -10 0 1282.98 1326.63 81.04 o 4 -10 0 857.59 884.72 87.71 o 5 -10 0 80.18 128.19 49.09 o 1 -9 0 1432.36 1351.03 54.50 o 2 -9 0 2622.50 2691.10 118.09 o 3 -9 0 83.07 85.64 14.98 o 4 -9 0 87.31 99.81 27.10 o 5 -9 0 238.22 223.71 57.08 o 0 -8 0 6716.40 7334.41 372.53 o 1 -8 0 1644.39 1610.77 77.11 o 2 -8 0 280.36 307.61 20.82 o 3 -8 0 247.87 291.02 24.19 o 4 -8 0 890.58 847.58 58.92 o 5 -8 0 262.92 339.87 42.96 o 1 -7 0 2695.15 2602.28 108.62 o 2 -7 0 3303.87 3236.89 205.01 o 3 -7 0 685.66 674.14 38.86 o 4 -7 0 245.90 217.95 32.47 o 5 -7 0 555.28 607.37 57.04 o 6 -7 0 137.55 140.67 56.63 o 0 -6 0 3742.95 4011.72 210.92 o 1 -6 0 54.35 59.70 9.06 o 2 -6 0 719.97 764.82 44.02 o 3 -6 0 650.38 716.46 44.58 o 4 -6 0 2167.81 2223.07 179.72 o 5 -6 0 41.29 54.09 28.70 o 6 -6 0 89.11 63.69 50.37 o 1 -5 0 2836.35 2709.52 130.69 o 2 -5 0 2837.83 3117.63 146.02 o 3 -5 0 293.85 312.00 23.81 o 4 -5 0 647.66 591.78 51.66 o 5 -5 0 352.00 304.89 43.09 o 6 -5 0 215.32 173.62 42.47 o 0 -4 0 2437.59 2696.74 146.81 o 1 -4 0 1179.34 1225.45 77.60 o 2 -4 0 1253.93 1253.15 111.25 o 3 -4 0 1069.52 1097.29 68.39 o 4 -4 0 2455.38 2485.48 134.64 o 5 -4 0 19.87 0.00 24.39 o 6 -4 0 7.42 14.03 31.91 o 1 -3 0 437.27 402.48 23.31 o 2 -3 0 2067.97 2156.22 116.46 o 3 -3 0 209.98 185.05 29.57 o 4 -3 0 336.98 378.80 46.78 o 5 -3 0 373.51 369.37 61.10 o 6 -3 0 323.59 266.66 70.53 o 0 -2 0 6907.16 7686.81 388.89 o 1 -2 0 1122.32 1085.04 64.13 o 2 -2 0 667.92 653.90 40.41 o 3 -2 0 1751.72 1763.29 98.06 o 4 -2 0 570.29 524.88 31.69 o 5 -2 0 235.62 242.02 48.30 o 6 -2 0 31.07 38.09 30.98 o 2 -1 0 3868.09 4188.63 213.79 o 3 -1 0 402.30 412.01 25.25 o 4 -1 0 267.67 292.75 24.50 o 5 -1 0 1087.56 1095.48 105.16 o 6 -1 0 192.18 198.03 45.74 o 1 0 0 19.54 45.85 6.97 o 2 0 0 232.82 233.13 16.51 o 3 0 0 2410.13 2612.30 118.54 o 4 0 0 759.73 763.82 42.64 o 5 0 0 161.40 152.28 40.84 o 6 0 0 62.36 18.13 37.28 o 1 1 0 331.76 354.53 16.22 o 2 1 0 3802.53 3995.25 155.96 o 3 1 0 351.39 382.67 25.10 o 4 1 0 169.91 155.45 20.39 o 5 1 0 1178.85 1065.27 69.05 o 0 2 0 6724.94 7153.06 587.27 o 1 2 0 1196.12 1249.54 47.29 o 2 2 0 694.49 679.64 29.83 o 3 2 0 1673.31 1752.32 71.71 o 4 2 0 468.48 452.16 31.17 o 5 2 0 232.23 199.13 29.46 o 1 3 0 215.02 259.71 37.34 o 2 3 0 2082.68 2174.59 85.42 o 3 3 0 278.66 285.17 18.20 o 4 3 0 289.43 324.61 27.29 o 5 3 0 394.55 383.99 32.19 o 0 4 0 2939.40 3045.52 224.60 o 1 4 0 1437.73 1399.38 59.92 o 2 4 0 1329.19 1389.79 54.61 o 3 4 0 1164.27 1219.45 50.69 o 4 4 0 2360.52 2363.64 112.40 o 5 4 0 21.66 16.73 21.04 o 1 5 0 2191.16 2285.08 137.28 o 2 5 0 2648.82 2740.40 131.88 o 3 5 0 380.64 371.53 26.34 o 4 5 0 643.20 718.74 40.49 o 5 5 0 425.02 429.98 41.51 o 0 6 0 3416.84 4084.57 322.36 o 1 6 0 89.88 91.26 11.12 o 2 6 0 820.69 838.49 41.06 o 3 6 0 630.55 604.50 36.95 o 4 6 0 1982.16 1899.75 96.70 o 5 6 0 36.94 2.89 21.67 o 1 7 0 2380.76 2335.28 112.28 o 2 7 0 2929.04 2962.71 139.65 o 3 7 0 803.61 819.06 42.07 o 4 7 0 267.77 317.00 27.18 o 5 7 0 631.73 578.55 48.87 o 0 8 0 6952.93 6782.99 566.21 o 1 8 0 1900.44 1909.97 81.34 o 2 8 0 342.63 308.18 22.36 o 3 8 0 446.47 447.01 27.75 o 4 8 0 811.72 799.21 47.21 o 5 8 0 276.15 244.15 44.70 o 1 9 0 1597.10 1519.59 86.14 o 2 9 0 2633.44 2598.09 122.08 o 3 9 0 66.98 115.87 18.07 o 4 9 0 157.35 183.27 22.97 o 5 9 0 189.01 187.19 33.49 o 0 10 0 4238.53 4360.24 378.44 o 1 10 0 760.17 752.97 47.08 o 2 10 0 485.97 496.81 30.83 o 3 10 0 1278.32 1292.28 66.97 o 4 10 0 841.71 786.18 48.05 o 5 10 0 87.94 78.00 27.44 o 1 11 0 1729.41 1745.71 100.02 o 2 11 0 1642.69 1636.02 102.32 o 3 11 0 135.29 129.44 19.16 o 4 11 0 423.69 496.10 36.94 o 5 11 0 333.02 315.11 40.44 o 0 12 0 636.99 572.90 75.58 o 1 12 0 790.49 731.86 52.53 o 2 12 0 213.01 261.96 41.01 o 3 12 0 1131.17 1175.11 66.71 o 4 12 0 585.09 573.18 40.42 o 5 12 0 408.84 308.68 66.19 o 1 13 0 538.05 559.90 42.19 o 2 13 0 1540.01 1718.07 110.86 o 3 13 0 93.79 74.16 26.01 o 4 13 0 498.69 569.10 54.23 o 5 13 0 316.26 279.79 65.68 o 0 14 0 531.44 500.06 71.59 o 1 14 0 1567.03 1553.34 104.58 o 2 14 0 950.97 1013.53 70.73 o 3 14 0 868.58 967.28 137.49 o 4 14 0 470.68 429.53 50.23 o 5 14 0 82.35 63.00 52.34 o 1 15 0 1000.62 912.81 66.71 o 2 15 0 119.19 140.29 28.36 o 3 15 0 332.64 342.82 42.56 o 4 15 0 564.84 599.71 69.39 o 5 15 0 325.58 363.70 75.78 o 0 16 0 2896.44 2887.98 248.95 o 1 16 0 572.53 560.74 59.47 o 2 16 0 238.57 271.41 39.04 o 3 16 0 435.09 464.97 53.84 o 4 16 0 172.11 140.28 52.20 o 1 17 0 460.20 467.04 50.21 o 2 17 0 724.62 775.83 63.51 o 3 17 0 323.37 365.16 44.28 o 4 17 0 10.33 0.00 42.32 o 0 18 0 860.60 863.58 87.06 o 1 18 0 613.99 589.03 50.54 o 2 18 0 116.89 69.56 26.65 o 3 18 0 825.46 859.05 67.38 o 4 18 0 21.30 0.00 42.59 o 1 19 0 99.15 105.09 27.04 o 2 19 0 101.22 50.83 27.33 o 3 19 0 283.61 278.75 42.49 o 4 19 0 25.95 8.84 47.02 o 0 20 0 445.15 380.51 58.87 o 1 20 0 378.96 401.76 43.31 o 2 20 0 241.02 244.28 36.96 o 3 20 0 777.74 897.31 70.04 o 1 21 0 305.60 300.51 39.34 o 2 21 0 203.18 136.29 33.42 o 3 21 0 452.33 401.33 51.96 o 0 22 0 261.76 202.38 48.99 o 1 22 0 292.98 221.12 36.21 o 2 22 0 85.54 83.84 29.18 o 1 23 0 934.43 948.41 73.57 o 2 23 0 61.24 39.67 38.34 o 0 24 0 56.99 27.00 40.09 o 1 24 0 307.73 296.07 42.81 o -1 -24 1 160.61 78.71 37.52 o 0 -24 1 353.30 262.11 52.04 o 1 -24 1 125.93 120.22 42.53 o -2 -23 1 531.72 567.29 69.78 o -1 -23 1 11.31 0.00 29.80 o 0 -23 1 389.96 389.62 55.41 o 1 -23 1 405.49 403.83 61.27 o 2 -23 1 149.47 101.29 40.53 o -2 -22 1 114.29 67.65 35.86 o -1 -22 1 230.66 158.17 39.72 o 0 -22 1 379.98 321.89 36.63 o 1 -22 1 198.77 180.84 43.28 o 2 -22 1 61.76 71.35 35.47 o -3 -21 1 120.30 93.28 39.90 o -2 -21 1 543.10 525.04 67.37 o -1 -21 1 16.17 0.00 19.49 o 0 -21 1 639.54 573.29 42.73 o 1 -21 1 574.65 517.63 68.28 o 2 -21 1 144.35 92.27 37.32 o 3 -21 1 136.10 135.14 43.24 o -3 -20 1 69.82 41.00 34.25 o -2 -20 1 63.15 61.29 31.02 o -1 -20 1 518.47 487.93 42.90 o 0 -20 1 415.71 367.81 36.30 o 1 -20 1 231.09 193.13 42.10 o 2 -20 1 46.71 37.61 31.59 o 3 -20 1 367.03 288.29 56.51 o -4 -19 1 12.50 49.95 36.51 o -3 -19 1 232.99 170.18 45.25 o -2 -19 1 676.09 682.14 75.70 o -1 -19 1 88.92 57.10 21.08 o 0 -19 1 216.23 164.47 25.29 o 1 -19 1 753.77 738.00 73.55 o 2 -19 1 505.00 517.48 64.76 o 3 -19 1 43.99 44.72 29.46 o 4 -19 1 164.18 231.10 41.04 o -4 -18 1 805.17 890.44 66.51 o -3 -18 1 307.10 282.86 51.14 o -2 -18 1 150.03 124.10 36.29 o -1 -18 1 984.80 963.00 61.35 o 0 -18 1 556.01 521.62 41.78 o 1 -18 1 212.27 166.47 24.75 o 2 -18 1 595.68 538.30 42.63 o 3 -18 1 314.92 358.19 53.86 o 4 -18 1 17.85 16.04 28.09 o -4 -17 1 80.55 109.52 31.94 o -3 -17 1 129.78 134.50 28.93 o -2 -17 1 334.00 320.94 36.74 o -1 -17 1 83.99 61.13 20.21 o 0 -17 1 98.93 86.69 20.39 o 1 -17 1 404.49 367.52 26.97 o 2 -17 1 903.39 881.91 60.16 o 3 -17 1 139.43 87.56 26.98 o 4 -17 1 192.64 206.86 36.60 o -4 -16 1 731.80 824.14 61.32 o -3 -16 1 757.18 676.16 51.99 o -2 -16 1 148.62 160.37 21.23 o -1 -16 1 1704.46 1746.16 99.11 o 0 -16 1 908.51 917.31 46.03 o 1 -16 1 1533.62 1507.73 70.42 o 2 -16 1 258.42 253.66 31.20 o 3 -16 1 336.23 354.18 40.16 o 4 -16 1 40.82 27.06 26.41 o -5 -15 1 8.92 0.00 24.52 o -4 -15 1 116.20 148.43 47.67 o -3 -15 1 213.16 233.70 31.91 o -2 -15 1 465.85 487.13 33.28 o -1 -15 1 555.03 489.59 29.48 o 0 -15 1 279.47 308.39 22.49 o 1 -15 1 1011.86 1010.98 49.85 o 2 -15 1 190.38 205.31 28.15 o 3 -15 1 327.82 363.72 39.90 o 4 -15 1 758.00 807.47 59.57 o -5 -14 1 11.48 10.22 43.60 o -4 -14 1 780.26 692.20 88.04 o -3 -14 1 696.00 739.99 74.75 o -2 -14 1 310.25 320.78 26.95 o -1 -14 1 2259.11 2361.15 88.92 o 0 -14 1 951.15 976.32 49.96 o 1 -14 1 250.36 246.99 21.15 o 2 -14 1 1887.95 2043.06 109.50 o 3 -14 1 640.57 626.92 51.99 o 4 -14 1 32.01 15.16 22.13 o 5 -14 1 152.73 144.67 35.31 o -5 -13 1 287.90 305.22 64.89 o -4 -13 1 47.70 19.68 36.22 o -3 -13 1 185.61 214.03 43.18 o -2 -13 1 1338.90 1349.39 70.82 o -1 -13 1 240.82 245.67 17.16 o 0 -13 1 255.50 279.09 17.67 o 1 -13 1 2055.32 2012.80 91.58 o 2 -13 1 1211.31 1245.35 74.73 o 3 -13 1 123.25 123.97 31.02 o 4 -13 1 415.97 506.06 88.31 o 5 -13 1 319.27 360.98 44.59 o -5 -12 1 240.69 159.15 53.77 o -4 -12 1 237.87 241.53 53.24 o -3 -12 1 844.62 811.85 78.11 o -2 -12 1 877.25 920.24 45.27 o -1 -12 1 1292.90 1260.77 52.10 o 0 -12 1 1122.07 1128.02 46.85 o 1 -12 1 172.15 204.67 17.32 o 2 -12 1 1394.67 1432.19 67.28 o 3 -12 1 1219.93 1241.12 84.32 o 4 -12 1 157.36 185.35 31.19 o 5 -12 1 240.63 246.79 38.53 o -5 -11 1 479.71 451.01 78.32 o -4 -11 1 86.71 50.33 36.43 o -3 -11 1 900.36 921.83 47.61 o -2 -11 1 3666.80 3863.82 181.51 o -1 -11 1 860.82 896.47 41.66 o 0 -11 1 1013.04 1004.42 38.78 o 1 -11 1 2218.17 2245.64 101.27 o 2 -11 1 463.40 434.28 27.10 o 3 -11 1 96.85 92.55 23.69 o 4 -11 1 429.01 427.00 41.26 o 5 -11 1 75.97 78.10 27.61 o -5 -10 1 696.97 721.33 86.56 o -4 -10 1 184.31 199.99 35.24 o -3 -10 1 699.98 703.86 37.62 o -2 -10 1 284.56 316.15 45.68 o -1 -10 1 471.92 451.56 27.53 o 0 -10 1 1032.42 1108.39 45.24 o 1 -10 1 494.78 512.72 26.69 o 2 -10 1 667.68 636.30 28.03 o 3 -10 1 1231.35 1283.28 76.11 o 4 -10 1 168.21 205.00 29.19 o 5 -10 1 134.10 139.40 30.40 o -5 -9 1 756.23 638.83 54.19 o -4 -9 1 79.74 73.66 24.56 o -3 -9 1 1364.13 1455.92 70.28 o -2 -9 1 4209.51 4515.18 204.11 o -1 -9 1 1619.87 1646.16 71.46 o 0 -9 1 1949.78 2043.97 75.42 o 1 -9 1 2488.57 2555.80 111.35 o 2 -9 1 64.24 109.21 27.32 o 3 -9 1 454.99 453.97 31.71 o 4 -9 1 988.77 968.78 97.13 o 5 -9 1 133.20 103.29 38.98 o -5 -8 1 449.78 502.17 50.27 o -4 -8 1 390.38 429.06 38.59 o -3 -8 1 167.25 175.66 26.63 o -2 -8 1 189.35 253.94 20.96 o -1 -8 1 1253.19 1272.15 57.36 o 0 -8 1 362.09 321.17 16.23 o 1 -8 1 1336.99 1354.60 50.41 o 2 -8 1 2041.47 2096.37 98.16 o 3 -8 1 907.02 945.66 59.39 o 4 -8 1 722.73 852.46 63.74 o 5 -8 1 206.13 215.63 31.69 o -6 -7 1 59.78 0.00 41.92 o -5 -7 1 810.13 739.46 62.07 o -4 -7 1 179.47 135.78 27.83 o -3 -7 1 1803.07 1758.76 85.03 o -2 -7 1 3136.99 3233.40 139.57 o -1 -7 1 1475.87 1358.12 67.76 o 0 -7 1 2864.80 3012.43 112.78 o 1 -7 1 1018.51 962.43 38.37 o 2 -7 1 1788.79 1959.80 90.77 o 3 -7 1 152.97 186.36 25.04 o 4 -7 1 294.50 353.16 36.57 o 5 -7 1 233.24 219.38 55.66 o 6 -7 1 139.43 147.64 55.01 o -6 -6 1 99.71 67.73 35.84 o -5 -6 1 1096.61 1133.30 114.49 o -4 -6 1 305.85 329.30 29.67 o -3 -6 1 159.82 147.87 17.80 o -2 -6 1 734.01 821.35 58.81 o -1 -6 1 1459.16 1589.97 65.05 o 0 -6 1 1611.36 1666.36 79.38 o 1 -6 1 1064.99 973.95 37.12 o 2 -6 1 1926.94 1995.35 90.84 o 3 -6 1 1284.28 1266.97 72.04 o 4 -6 1 108.77 146.58 39.46 o 5 -6 1 140.68 111.37 32.32 o 6 -6 1 589.68 407.16 76.31 o -6 -5 1 254.39 165.29 42.26 o -5 -5 1 715.07 648.66 58.48 o -4 -5 1 40.24 37.87 15.48 o -3 -5 1 1838.10 1926.61 85.24 o -2 -5 1 247.28 222.16 28.36 o -1 -5 1 473.11 492.11 29.02 o 0 -5 1 5574.58 5832.87 243.98 o 1 -5 1 1643.65 1585.09 56.93 o 2 -5 1 2223.05 2298.27 124.63 o 3 -5 1 48.60 42.84 11.95 o 4 -5 1 1201.73 1202.77 105.79 o 5 -5 1 127.17 125.14 31.61 o 6 -5 1 88.25 43.12 47.02 o -6 -4 1 86.42 47.72 35.68 o -5 -4 1 294.04 367.26 60.55 o -4 -4 1 222.91 223.23 21.18 o -3 -4 1 932.27 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