#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:09:23 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180971 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/51/2205177.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_2205177_Fobs loop_ _publ_author_name 'Liang, Zu-Pei' 'Li, Jian' _publ_section_title ; (2Z)-2-(Anthracen-9-ylmethylene)-5,6-dihydroimidazo[2,1-b]thiazol-3(2H)-one ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o220 _journal_page_last o221 _journal_volume 61 _journal_year 2005 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 5.1269 _cell_length_b 13.7504 _cell_length_c 22.5032 _exptl_crystal_F_000 688.00 _reflns_d_resolution_high 0.8393 _cod_data_source_file wn6312Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 041115D in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 119.63 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -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 2 0 0 60.22 84.96 23.64 o 4 0 0 159.49 199.87 66.88 o 6 0 0 171.60 71.60 88.19 o 1 1 0 2283.74 2393.11 42.98 o 2 1 0 407.96 394.22 39.94 o 3 1 0 0.48 42.51 31.50 o 4 1 0 0.36 15.28 40.99 o 5 1 0 282.26 242.19 60.37 o 6 1 0 0.22 -82.39 54.93 o 0 2 0 6598.13 8381.04 261.96 o 1 2 0 5789.37 6531.55 88.16 o 2 2 0 450.65 393.91 21.89 o 3 2 0 120.62 152.38 24.92 o 4 2 0 157.15 222.64 48.37 o 5 2 0 149.45 51.68 52.11 o 1 3 0 8906.44 11505.96 130.09 o 2 3 0 3319.86 3579.06 54.29 o 3 3 0 40.84 70.57 9.36 o 4 3 0 23.03 79.38 26.96 o 5 3 0 133.89 78.02 54.61 o 0 4 0 289.16 300.54 27.21 o 1 4 0 126.86 170.60 9.72 o 2 4 0 11.95 22.56 9.00 o 3 4 0 195.16 203.95 18.03 o 4 4 0 735.04 685.88 36.49 o 5 4 0 104.59 14.34 53.75 o 1 5 0 31.84 13.24 7.90 o 2 5 0 188.14 203.54 16.13 o 3 5 0 13.52 13.44 10.20 o 4 5 0 154.16 186.11 29.99 o 5 5 0 54.67 -76.84 51.23 o 0 6 0 3491.16 3318.77 83.16 o 1 6 0 93.16 127.80 10.57 o 2 6 0 194.17 232.32 14.22 o 3 6 0 854.94 772.47 27.55 o 4 6 0 518.89 435.97 32.67 o 5 6 0 1.00 -46.85 58.64 o 1 7 0 390.58 356.34 13.91 o 2 7 0 75.66 79.26 11.70 o 3 7 0 862.63 946.07 26.29 o 4 7 0 182.57 157.68 33.66 o 5 7 0 53.50 -0.63 58.19 o 0 8 0 302.06 241.23 27.29 o 1 8 0 182.84 258.52 14.64 o 2 8 0 502.46 590.52 17.43 o 3 8 0 34.92 41.38 21.52 o 4 8 0 1.75 -0.12 25.93 o 5 8 0 0.01 1.57 50.01 o 1 9 0 12.47 20.78 12.85 o 2 9 0 423.83 377.52 16.26 o 3 9 0 227.06 264.85 31.79 o 4 9 0 288.16 301.36 31.53 o 5 9 0 5.96 116.52 47.02 o 0 10 0 104.65 109.23 30.15 o 1 10 0 571.78 523.09 19.56 o 2 10 0 136.49 150.16 16.38 o 3 10 0 53.63 108.81 26.16 o 4 10 0 17.24 -7.15 21.51 o 1 11 0 20.45 5.28 17.25 o 2 11 0 46.98 74.66 18.88 o 3 11 0 36.78 57.61 23.51 o 4 11 0 73.79 53.67 23.46 o 0 12 0 102.80 118.29 36.15 o 1 12 0 8.65 38.21 22.66 o 2 12 0 125.61 136.65 19.88 o 3 12 0 0.00 -10.96 35.28 o 4 12 0 37.80 123.93 35.21 o 1 13 0 36.18 73.71 22.78 o 2 13 0 122.28 103.15 25.38 o 3 13 0 8.31 30.87 19.16 o 0 14 0 29.34 3.58 24.85 o 1 14 0 16.64 23.62 18.80 o 2 14 0 5.66 -3.35 15.11 o 3 14 0 1.37 5.07 18.80 o 1 15 0 110.45 18.48 12.91 o 2 15 0 5.05 -16.57 23.89 o 1 16 0 0.11 1.07 13.17 o 1 0 1 4448.08 5005.79 113.81 o 2 0 1 602.30 592.55 29.25 o 3 0 1 165.03 198.60 21.49 o 4 0 1 0.82 31.32 41.37 o 5 0 1 145.84 90.07 53.17 o 6 0 1 251.95 130.89 64.11 o -6 1 1 132.24 -9.39 58.99 o -5 1 1 310.26 293.10 59.80 o -4 1 1 82.06 122.15 44.64 o -3 1 1 143.42 134.17 12.71 o -2 1 1 206.63 193.20 47.50 o -1 1 1 930.31 898.30 60.83 o 0 1 1 67.39 0.79 1.42 o 1 1 1 893.58 890.96 22.08 o 2 1 1 205.74 177.29 30.69 o 3 1 1 145.04 211.65 36.40 o 4 1 1 82.22 76.72 64.19 o 5 1 1 307.80 282.03 59.76 o 6 1 1 132.05 -37.96 57.89 o -6 2 1 90.42 -29.88 80.30 o -5 2 1 94.16 10.77 52.45 o -4 2 1 27.84 33.80 43.01 o -3 2 1 224.26 207.73 29.54 o -2 2 1 605.75 574.71 22.59 o -1 2 1 1293.27 1213.90 49.35 o 0 2 1 1873.92 1848.27 26.24 o 1 2 1 1294.87 1248.86 22.96 o 2 2 1 590.37 576.41 18.51 o 3 2 1 224.97 199.83 28.42 o 4 2 1 27.74 48.99 43.34 o 5 2 1 94.05 7.80 50.51 o 6 2 1 89.85 -64.53 57.58 o -6 3 1 14.96 -113.38 75.59 o -5 3 1 89.71 74.32 40.53 o -4 3 1 236.31 301.30 33.42 o -3 3 1 44.82 70.66 9.91 o -2 3 1 68.02 85.96 13.38 o -1 3 1 10674.88 14406.67 242.93 o 0 3 1 8733.47 12317.86 155.48 o 1 3 1 10643.32 14319.22 176.86 o 2 3 1 67.14 97.23 9.22 o 3 3 1 46.28 71.64 13.34 o 4 3 1 236.60 268.56 29.17 o 5 3 1 91.60 34.93 52.53 o 6 3 1 14.90 -104.70 69.80 o -5 4 1 2.76 -46.04 37.36 o -4 4 1 115.63 127.75 29.60 o -3 4 1 399.25 390.93 14.28 o -2 4 1 367.10 348.44 21.36 o -1 4 1 3460.57 3691.85 46.19 o 0 4 1 64.64 55.46 10.37 o 1 4 1 3462.41 3797.98 62.53 o 2 4 1 349.68 305.26 12.09 o 3 4 1 401.47 404.16 17.92 o 4 4 1 115.77 170.27 28.57 o -5 5 1 6.13 -39.14 51.06 o -4 5 1 2.38 28.20 27.25 o -3 5 1 25.50 15.52 10.49 o -2 5 1 1306.79 1302.36 23.10 o -1 5 1 1170.33 1116.23 19.46 o 0 5 1 35.78 43.98 9.58 o 1 5 1 1184.84 1137.60 19.32 o 2 5 1 1309.01 1360.51 32.21 o 3 5 1 24.80 31.66 14.42 o 4 5 1 2.36 -16.25 24.35 o 5 5 1 7.09 -66.74 60.98 o -5 6 1 1.00 -45.64 30.43 o -4 6 1 26.52 38.05 19.83 o -3 6 1 111.52 110.53 15.53 o -2 6 1 1839.31 1775.53 28.30 o -1 6 1 552.82 547.83 14.92 o 0 6 1 163.86 182.73 12.61 o 1 6 1 553.10 573.58 15.18 o 2 6 1 1829.73 1790.46 28.32 o 3 6 1 112.49 135.23 17.65 o 4 6 1 26.55 24.89 25.82 o 5 6 1 0.92 -52.53 56.78 o -5 7 1 104.69 -38.29 104.21 o -4 7 1 68.27 134.86 23.02 o -3 7 1 363.85 385.02 16.14 o -2 7 1 251.74 241.17 15.42 o -1 7 1 77.27 98.71 10.67 o 0 7 1 71.63 83.29 12.99 o 1 7 1 85.83 114.42 11.70 o 2 7 1 252.49 245.29 13.24 o 3 7 1 365.50 391.26 19.45 o 4 7 1 68.21 90.40 27.03 o 5 7 1 102.62 -10.17 98.01 o -5 8 1 31.85 22.34 55.68 o -4 8 1 102.23 100.83 27.54 o -3 8 1 14.32 38.74 18.53 o -2 8 1 361.30 364.88 15.18 o -1 8 1 131.09 158.41 14.19 o 0 8 1 15.97 15.51 15.81 o 1 8 1 130.67 167.76 14.48 o 2 8 1 369.70 388.39 15.39 o 3 8 1 13.85 38.82 17.57 o 4 8 1 102.09 157.33 21.19 o 5 8 1 31.48 71.15 48.71 o -5 9 1 12.26 56.08 46.43 o -4 9 1 93.51 222.96 80.20 o -3 9 1 551.24 519.90 28.42 o -2 9 1 232.95 275.76 19.00 o -1 9 1 644.44 674.50 19.81 o 0 9 1 8.07 10.70 16.24 o 1 9 1 642.31 672.25 19.72 o 2 9 1 233.10 255.68 16.11 o 3 9 1 551.85 546.12 23.54 o 4 9 1 93.62 216.30 35.06 o 5 9 1 11.50 169.62 55.01 o -4 10 1 1.25 51.05 39.92 o -3 10 1 236.23 310.30 54.63 o -2 10 1 448.24 479.07 24.93 o -1 10 1 108.96 105.01 17.70 o 0 10 1 40.77 39.00 19.37 o 1 10 1 108.85 96.74 15.87 o 2 10 1 464.05 493.54 23.90 o 3 10 1 236.80 254.50 27.25 o 4 10 1 1.26 29.83 35.29 o -4 11 1 12.59 13.07 22.33 o -3 11 1 15.02 11.90 25.61 o -2 11 1 277.34 262.02 20.98 o -1 11 1 75.45 147.18 20.43 o 0 11 1 3.03 -24.19 21.22 o 1 11 1 79.31 115.82 23.77 o 2 11 1 280.08 272.61 20.49 o 3 11 1 13.80 21.55 21.70 o 4 11 1 12.58 13.98 26.94 o -4 12 1 2.26 23.91 23.45 o -3 12 1 4.58 -31.11 20.74 o -2 12 1 203.65 205.79 21.53 o -1 12 1 82.55 150.36 22.32 o 0 12 1 15.81 21.55 22.85 o 1 12 1 82.24 137.05 37.11 o 2 12 1 204.77 280.63 25.90 o 3 12 1 4.30 -15.77 19.83 o 4 12 1 2.26 -0.53 22.03 o -3 13 1 9.89 -2.50 18.67 o -2 13 1 1.78 -14.01 16.30 o -1 13 1 285.31 241.73 45.67 o 0 13 1 10.46 23.46 20.97 o 1 13 1 286.97 329.11 27.67 o 2 13 1 1.83 22.09 17.11 o 3 13 1 10.34 16.33 18.87 o -3 14 1 10.87 13.87 17.97 o -2 14 1 54.42 40.57 16.85 o -1 14 1 20.48 -0.56 17.95 o 0 14 1 0.11 -20.91 17.20 o 1 14 1 20.39 3.34 17.89 o 2 14 1 55.24 60.52 23.64 o 3 14 1 10.77 6.24 45.30 o -2 15 1 2.58 -6.76 19.98 o -1 15 1 11.05 6.38 15.61 o 0 15 1 19.96 5.62 13.64 o 1 15 1 10.76 -6.49 14.88 o 2 15 1 2.45 -35.03 25.50 o -1 16 1 2.34 -2.45 12.34 o 0 16 1 13.30 -5.64 12.47 o 1 16 1 2.35 5.81 16.89 o 0 0 2 5984.87 139.75 6.89 o 1 0 2 127.25 114.48 12.74 o 2 0 2 4.86 24.69 14.54 o 3 0 2 118.79 137.07 14.20 o 4 0 2 320.56 399.41 53.49 o 5 0 2 597.94 468.36 66.14 o 6 0 2 114.63 -67.03 57.34 o -6 1 2 84.71 -85.49 57.00 o -5 1 2 131.42 113.14 54.87 o -4 1 2 75.47 83.50 43.70 o -3 1 2 455.70 413.09 18.15 o -2 1 2 414.20 418.04 41.34 o -1 1 2 13939.96 20056.16 683.24 o 0 1 2 1917.22 1939.83 31.45 o 1 1 2 13952.17 20530.75 252.24 o 2 1 2 413.63 401.92 33.42 o 3 1 2 449.83 430.25 17.25 o 4 1 2 75.12 93.83 44.54 o 5 1 2 126.76 77.26 52.66 o 6 1 2 84.56 -84.15 56.10 o -6 2 2 33.76 -114.91 76.60 o -5 2 2 32.33 -14.83 51.35 o -4 2 2 27.95 56.36 44.10 o -3 2 2 121.23 154.90 12.52 o -2 2 2 410.10 406.45 14.96 o -1 2 2 2673.57 2805.75 36.14 o 0 2 2 300.19 306.07 13.09 o 1 2 2 2679.23 2882.47 39.36 o 2 2 2 410.59 409.02 14.40 o 3 2 2 121.66 166.45 16.44 o 4 2 2 30.87 29.04 42.08 o 5 2 2 31.94 -53.98 49.53 o 6 2 2 33.61 -74.22 75.41 o -5 3 2 88.72 117.05 84.97 o -4 3 2 135.28 186.75 30.79 o -3 3 2 1857.84 1915.30 42.79 o -2 3 2 982.46 992.83 19.41 o -1 3 2 3505.16 3515.94 60.64 o 0 3 2 1720.73 1587.79 25.80 o 1 3 2 3502.17 3658.19 63.19 o 2 3 2 983.73 965.65 16.87 o 3 3 2 1831.51 1827.15 34.26 o 4 3 2 134.54 188.95 28.57 o 5 3 2 88.53 62.02 53.70 o -5 4 2 33.70 4.08 70.75 o -4 4 2 447.78 443.50 21.18 o -3 4 2 42.09 60.86 11.17 o -2 4 2 1968.71 2045.42 30.59 o -1 4 2 324.32 308.66 11.31 o 0 4 2 451.63 459.41 14.11 o 1 4 2 323.02 308.93 14.99 o 2 4 2 1967.46 2111.02 29.48 o 3 4 2 42.17 52.07 13.69 o 4 4 2 440.06 423.86 31.01 o 5 4 2 33.49 -16.22 50.39 o -5 5 2 68.56 -37.65 41.08 o -4 5 2 112.56 112.22 20.41 o -3 5 2 287.83 296.19 18.92 o -2 5 2 189.68 217.77 16.77 o -1 5 2 178.25 189.00 10.91 o 0 5 2 496.28 430.07 13.90 o 1 5 2 192.38 198.87 10.34 o 2 5 2 189.66 184.11 11.65 o 3 5 2 292.27 308.29 20.98 o 4 5 2 112.76 110.35 27.57 o 5 5 2 68.75 -13.96 49.90 o -5 6 2 7.95 -31.76 36.06 o -4 6 2 280.20 288.50 32.72 o -3 6 2 521.19 477.92 19.02 o -2 6 2 199.20 219.61 13.51 o -1 6 2 1007.41 895.95 18.17 o 0 6 2 3735.63 3660.75 99.20 o 1 6 2 1003.33 923.83 18.45 o 2 6 2 199.08 215.96 18.77 o 3 6 2 521.25 480.66 19.56 o 4 6 2 278.25 291.20 32.36 o 5 6 2 8.13 -70.52 47.02 o -5 7 2 77.17 62.18 41.45 o -4 7 2 22.76 -1.76 29.53 o -3 7 2 362.07 359.08 16.40 o -2 7 2 223.70 234.64 20.40 o -1 7 2 633.41 588.28 16.32 o 0 7 2 39.03 37.59 11.98 o 1 7 2 657.08 615.48 18.23 o 2 7 2 222.80 221.00 13.15 o 3 7 2 356.86 370.81 20.07 o 4 7 2 22.69 23.69 23.38 o 5 7 2 74.97 22.60 65.81 o -5 8 2 30.82 -11.67 30.77 o -4 8 2 69.54 53.46 31.80 o -3 8 2 142.48 147.53 15.96 o -2 8 2 309.37 328.04 17.05 o -1 8 2 197.84 230.73 15.35 o 0 8 2 822.24 754.52 20.87 o 1 8 2 196.50 198.30 15.29 o 2 8 2 309.32 340.93 14.71 o 3 8 2 143.69 114.67 20.47 o 4 8 2 65.61 77.42 49.42 o 5 8 2 30.94 12.02 113.76 o -5 9 2 1.21 -40.03 26.68 o -4 9 2 140.77 141.97 46.89 o -3 9 2 301.56 276.56 18.37 o -2 9 2 143.79 182.99 25.18 o -1 9 2 67.25 58.72 16.45 o 0 9 2 3.36 4.66 16.59 o 1 9 2 68.57 71.10 13.35 o 2 9 2 144.14 186.85 15.31 o 3 9 2 292.91 284.08 28.63 o 4 9 2 143.16 147.20 42.79 o -4 10 2 468.08 489.96 52.80 o -3 10 2 27.55 30.96 26.58 o -2 10 2 219.41 256.39 21.78 o -1 10 2 254.47 289.33 20.83 o 0 10 2 63.86 95.49 20.91 o 1 10 2 256.16 291.95 23.05 o 2 10 2 219.38 307.55 19.56 o 3 10 2 27.77 23.07 21.57 o 4 10 2 459.16 488.03 75.88 o -4 11 2 15.47 14.63 27.93 o -3 11 2 57.08 66.81 23.49 o -2 11 2 1.16 5.55 17.67 o -1 11 2 211.70 224.73 21.58 o 0 11 2 26.27 18.14 21.97 o 1 11 2 217.08 235.51 36.98 o 2 11 2 1.17 5.22 16.13 o 3 11 2 60.33 62.07 26.31 o 4 11 2 15.84 52.23 27.12 o -4 12 2 159.40 238.42 28.98 o -3 12 2 16.43 9.74 21.60 o -2 12 2 64.04 58.13 17.95 o -1 12 2 140.03 144.70 20.91 o 0 12 2 78.22 73.80 24.60 o 1 12 2 140.56 175.51 40.15 o 2 12 2 63.98 97.34 18.91 o 3 12 2 15.96 21.27 21.71 o 4 12 2 160.18 235.22 40.82 o -3 13 2 21.77 4.30 16.29 o -2 13 2 121.57 61.47 21.61 o -1 13 2 12.03 31.50 22.38 o 0 13 2 78.47 76.30 22.61 o 1 13 2 11.44 5.93 21.09 o 2 13 2 122.01 113.43 46.13 o 3 13 2 21.94 21.79 20.70 o -3 14 2 10.64 8.53 16.24 o -2 14 2 26.81 22.76 15.55 o -1 14 2 89.15 81.45 20.30 o 0 14 2 72.34 60.77 21.72 o 1 14 2 89.42 48.73 19.10 o 2 14 2 26.80 26.08 22.28 o 3 14 2 10.76 15.66 34.47 o -2 15 2 13.75 14.56 14.81 o -1 15 2 39.19 22.10 14.22 o 0 15 2 21.48 10.96 16.58 o 1 15 2 39.61 31.25 17.23 o 2 15 2 13.85 22.97 22.07 o -1 16 2 23.87 14.20 14.00 o 0 16 2 94.33 29.11 13.76 o 1 16 2 24.09 2.05 15.25 o 1 0 3 1500.84 1450.15 30.93 o 2 0 3 2730.80 2645.92 55.65 o 3 0 3 626.78 677.08 22.65 o 4 0 3 56.24 134.18 45.35 o 5 0 3 89.72 49.91 53.12 o 6 0 3 11.13 -116.43 81.22 o -6 1 3 63.49 -51.59 58.19 o -5 1 3 363.94 352.94 62.68 o -4 1 3 87.53 84.73 45.33 o -3 1 3 170.89 166.02 15.14 o -2 1 3 385.46 359.12 29.22 o -1 1 3 5421.25 6228.73 114.89 o 0 1 3 5592.82 6925.82 104.19 o 1 1 3 5339.82 6138.94 79.73 o 2 1 3 384.81 359.71 24.74 o 3 1 3 169.78 175.69 26.30 o 4 1 3 87.92 107.93 44.25 o 5 1 3 358.92 351.84 61.95 o 6 1 3 63.88 -59.10 68.48 o -6 2 3 26.46 -85.88 57.25 o -5 2 3 72.09 -52.54 50.91 o -4 2 3 59.83 80.84 45.54 o -3 2 3 239.37 246.90 23.27 o -2 2 3 861.92 792.58 18.94 o -1 2 3 365.09 320.09 20.96 o 0 2 3 1968.31 1894.98 40.13 o 1 2 3 363.01 316.16 24.53 o 2 2 3 862.75 825.25 18.54 o 3 2 3 237.40 257.17 13.94 o 4 2 3 59.84 100.17 25.86 o 5 2 3 71.71 -21.02 50.47 o 6 2 3 27.84 -81.47 54.31 o -5 3 3 26.16 13.83 55.31 o -4 3 3 58.79 71.67 17.24 o -3 3 3 464.56 419.33 14.95 o -2 3 3 666.58 640.33 16.34 o -1 3 3 1142.65 1023.30 18.24 o 0 3 3 285.63 263.65 11.83 o 1 3 3 1128.57 1040.61 22.80 o 2 3 3 670.33 647.09 17.57 o 3 3 3 460.92 444.89 16.83 o 4 3 3 58.67 66.79 24.69 o 5 3 3 28.44 -33.41 48.63 o -5 4 3 6.44 32.87 37.36 o -4 4 3 87.89 124.33 19.87 o -3 4 3 168.22 203.63 13.38 o -2 4 3 934.86 812.38 18.70 o -1 4 3 572.22 540.96 13.61 o 0 4 3 342.13 315.69 12.87 o 1 4 3 575.05 558.50 12.50 o 2 4 3 920.84 789.66 15.99 o 3 4 3 168.39 231.00 16.54 o 4 4 3 88.27 91.34 26.03 o 5 4 3 6.35 -54.08 47.93 o -5 5 3 51.85 -12.22 47.38 o -4 5 3 31.31 23.65 18.80 o -3 5 3 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