#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:50:42 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181300 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/78/2237815.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_2237815_Fobs loop_ _publ_author_name 'Venugopala, K. N.' 'Nayak, Susanta K.' 'Odhav, B.' _publ_section_title ; {2-[(1,3-Benzothiazol-2-yl)methoxy]-5-bromophenyl}(phenyl)methanone ; _journal_coeditor_code FF2107 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o984 _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 102.105 _cell_angle_gamma 90.000 _cell_length_a 15.1475 _cell_length_b 7.6501 _cell_length_c 15.8339 _exptl_crystal_F_000 856.00 _reflns_d_resolution_high 0.8109 _cod_data_source_file ff2107Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 5SNEW in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 266.28 _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 6946.19 6237.74 80.22 o 4 0 0 25905.49 24339.88 224.94 o 6 0 0 2394.08 2303.26 79.59 o 8 0 0 2849.31 3153.20 133.18 o 10 0 0 99.98 105.34 35.56 o 12 0 0 438.34 497.08 165.19 o 14 0 0 1.58 37.44 100.99 o 16 0 0 391.93 638.00 161.32 o 18 0 0 216.58 111.81 77.25 o 1 1 0 169.44 211.75 9.77 o 2 1 0 1189.31 1183.85 31.56 o 3 1 0 420.05 363.58 20.76 o 4 1 0 37.62 26.82 7.14 o 5 1 0 712.02 736.94 37.94 o 6 1 0 2033.32 2094.70 60.21 o 7 1 0 1680.28 1835.83 75.61 o 8 1 0 1996.39 1928.02 79.93 o 9 1 0 89.65 123.36 28.23 o 10 1 0 1513.67 1562.46 89.07 o 11 1 0 192.91 169.97 42.03 o 12 1 0 1091.86 1086.45 97.54 o 13 1 0 453.07 497.28 80.47 o 14 1 0 298.80 393.43 75.68 o 15 1 0 21.29 7.52 39.09 o 16 1 0 26.86 41.13 50.29 o 17 1 0 0.18 0.00 64.38 o 18 1 0 153.22 141.16 56.35 o 0 2 0 18092.44 18655.89 153.05 o 1 2 0 463.98 474.91 18.55 o 2 2 0 70904.08 72970.70 244.89 o 3 2 0 1362.62 1287.39 33.05 o 4 2 0 1719.99 1478.55 42.53 o 5 2 0 2559.75 2547.74 75.96 o 6 2 0 4966.53 5047.81 166.74 o 7 2 0 2846.63 2731.28 111.23 o 8 2 0 425.04 399.34 54.79 o 9 2 0 3782.85 4012.83 146.97 o 10 2 0 1.47 8.35 23.59 o 11 2 0 869.84 928.42 75.82 o 12 2 0 3.12 38.78 18.53 o 13 2 0 507.50 472.11 73.49 o 14 2 0 17.13 23.04 35.34 o 15 2 0 5.45 0.00 52.57 o 16 2 0 164.71 182.26 55.75 o 17 2 0 4.49 0.00 59.73 o 1 3 0 2946.03 3105.13 55.90 o 2 3 0 2176.00 2413.82 54.84 o 3 3 0 177.74 165.61 15.36 o 4 3 0 2620.50 2735.58 71.41 o 5 3 0 2600.25 2645.41 91.53 o 6 3 0 760.78 675.42 52.10 o 7 3 0 1362.17 1387.92 83.79 o 8 3 0 1534.46 1564.55 95.55 o 9 3 0 540.15 553.75 53.81 o 10 3 0 100.18 128.51 27.14 o 11 3 0 556.03 537.36 68.34 o 12 3 0 214.49 225.42 49.13 o 13 3 0 203.98 267.45 88.12 o 14 3 0 169.43 220.34 66.06 o 15 3 0 26.73 95.32 48.48 o 16 3 0 1.53 39.57 118.11 o 17 3 0 135.88 193.62 93.06 o 0 4 0 81.89 110.32 23.57 o 1 4 0 32.06 38.72 11.33 o 2 4 0 404.33 374.60 30.12 o 3 4 0 1735.03 1954.13 70.05 o 4 4 0 2114.03 2060.03 68.76 o 5 4 0 1552.57 1582.31 86.20 o 6 4 0 267.50 398.57 52.07 o 7 4 0 2445.22 2281.94 102.13 o 8 4 0 19.42 30.63 14.03 o 9 4 0 2492.23 2580.35 124.73 o 10 4 0 285.62 249.88 49.75 o 11 4 0 2715.10 2734.73 165.06 o 12 4 0 0.28 37.08 81.27 o 13 4 0 476.10 481.29 92.61 o 14 4 0 13.52 0.00 42.52 o 15 4 0 27.69 44.35 49.78 o 16 4 0 2.03 15.33 54.60 o 1 5 0 1691.94 1791.64 71.44 o 2 5 0 726.36 763.37 53.23 o 3 5 0 672.59 642.19 47.66 o 4 5 0 122.64 121.42 23.22 o 5 5 0 701.81 775.80 60.95 o 6 5 0 385.91 463.42 54.72 o 7 5 0 201.10 162.12 36.76 o 8 5 0 6.06 24.17 26.34 o 9 5 0 486.59 452.60 75.84 o 10 5 0 131.87 148.48 43.96 o 11 5 0 45.87 93.68 39.33 o 12 5 0 9.55 28.54 30.31 o 13 5 0 3.34 0.00 43.05 o 14 5 0 25.82 13.48 92.33 o 15 5 0 34.86 42.61 68.82 o 0 6 0 358.20 421.34 74.64 o 1 6 0 270.99 237.68 35.39 o 2 6 0 714.55 765.61 62.63 o 3 6 0 130.93 95.95 21.22 o 4 6 0 2.20 0.00 20.31 o 5 6 0 292.52 395.32 57.34 o 6 6 0 245.04 385.85 61.63 o 7 6 0 656.64 742.16 82.86 o 8 6 0 200.81 224.04 51.28 o 9 6 0 857.50 902.68 111.22 o 10 6 0 1.50 0.00 54.56 o 11 6 0 293.49 419.24 106.56 o 12 6 0 5.20 28.82 65.41 o 13 6 0 447.69 293.81 226.20 o 14 6 0 0.15 0.00 77.36 o 1 7 0 341.62 383.51 47.81 o 2 7 0 33.04 13.09 28.46 o 3 7 0 329.42 262.54 62.49 o 4 7 0 27.93 32.78 32.78 o 5 7 0 129.51 141.61 43.67 o 6 7 0 117.89 45.73 39.23 o 7 7 0 3.32 44.69 50.04 o 8 7 0 17.54 0.00 39.01 o 9 7 0 11.56 107.49 60.71 o 10 7 0 15.06 0.00 83.12 o 11 7 0 50.76 149.45 67.80 o 12 7 0 46.09 73.17 73.69 o 0 8 0 170.15 191.84 68.05 o 1 8 0 7.69 0.00 43.38 o 2 8 0 107.52 59.97 47.54 o 3 8 0 146.24 143.27 61.02 o 4 8 0 286.30 264.03 75.88 o 5 8 0 83.75 132.65 53.27 o 6 8 0 18.32 0.00 63.41 o 7 8 0 9.91 46.51 70.97 o 8 8 0 67.48 141.57 58.88 o 9 8 0 25.56 0.00 63.75 o 1 9 0 101.06 58.35 45.52 o 2 9 0 28.54 0.00 50.21 o 3 9 0 0.61 115.79 63.06 o 4 9 0 188.05 53.20 72.95 o 5 9 0 22.24 65.30 47.52 o -17 0 1 711.69 925.57 189.45 o -15 0 1 246.99 258.77 133.95 o -13 0 1 1596.19 1675.38 299.62 o -11 0 1 150.54 141.18 57.49 o -9 0 1 3.10 1.74 17.40 o -7 0 1 16406.62 17698.62 347.43 o -5 0 1 8372.08 8319.13 161.08 o -3 0 1 3385.87 3241.50 63.95 o 3 0 1 6384.49 6004.77 91.58 o 5 0 1 5538.75 5526.01 111.25 o 7 0 1 642.94 569.78 44.11 o 9 0 1 441.65 387.72 50.21 o 11 0 1 1066.78 1191.40 133.51 o 13 0 1 59.76 121.92 68.99 o 15 0 1 39.52 19.97 90.08 o 17 0 1 53.77 39.86 65.55 o -18 1 1 18.19 0.00 66.63 o -17 1 1 14.51 0.00 84.30 o -16 1 1 132.91 131.17 53.16 o -15 1 1 301.24 334.06 90.50 o -14 1 1 459.86 413.95 94.61 o -13 1 1 312.71 416.99 75.66 o -12 1 1 12.65 18.14 29.71 o -11 1 1 337.91 322.82 45.21 o -10 1 1 59.03 47.55 21.97 o -9 1 1 2520.95 2564.17 108.38 o -8 1 1 176.72 210.58 36.21 o -7 1 1 9775.32 10118.41 188.93 o -6 1 1 50.06 39.49 11.22 o -5 1 1 9928.37 9623.11 130.20 o -4 1 1 66.23 48.46 8.85 o -3 1 1 4201.98 4056.37 64.86 o -2 1 1 2223.20 2164.55 49.71 o -1 1 1 14009.36 14160.91 88.33 o 0 1 1 3200.29 3295.73 39.04 o 1 1 1 113.31 111.50 8.71 o 2 1 1 333.25 304.36 15.91 o 3 1 1 2322.36 2438.40 56.64 o 4 1 1 6.83 10.83 6.02 o 5 1 1 2.16 9.71 6.51 o 6 1 1 4349.61 4299.22 84.44 o 7 1 1 2735.33 2631.66 79.97 o 8 1 1 564.04 525.06 44.96 o 9 1 1 5855.04 6130.59 163.55 o 10 1 1 13.83 19.62 13.53 o 11 1 1 2759.58 2731.92 121.70 o 12 1 1 33.01 35.35 29.75 o 13 1 1 1637.74 1701.05 128.19 o 14 1 1 88.26 165.69 50.55 o 15 1 1 1078.70 1146.37 154.31 o 16 1 1 52.96 68.75 42.31 o 17 1 1 229.94 143.85 62.84 o -18 2 1 69.63 34.45 45.46 o -17 2 1 79.50 140.01 112.13 o -16 2 1 73.95 36.30 37.23 o -15 2 1 818.16 784.94 111.26 o -14 2 1 1077.34 1094.73 108.22 o -13 2 1 339.23 253.21 60.05 o -12 2 1 444.17 368.15 71.09 o -11 2 1 194.74 197.27 32.11 o -10 2 1 561.55 537.85 53.03 o -9 2 1 1340.42 1383.65 81.11 o -8 2 1 1732.07 1690.85 79.78 o -7 2 1 426.90 327.50 25.19 o -6 2 1 84.22 108.55 20.31 o -5 2 1 3216.23 3253.62 81.10 o -4 2 1 160.30 133.00 13.98 o -3 2 1 656.57 654.73 29.69 o -2 2 1 34.58 43.37 7.14 o -1 2 1 4250.21 4227.16 52.30 o 0 2 1 7182.20 7717.26 79.26 o 1 2 1 128.06 168.69 11.76 o 2 2 1 35520.21 37320.87 181.66 o 3 2 1 10952.28 11323.60 110.92 o 4 2 1 105.66 105.67 13.99 o 5 2 1 2694.92 2639.61 85.59 o 6 2 1 101.04 105.03 19.84 o 7 2 1 1133.15 1097.73 59.89 o 8 2 1 91.86 113.16 26.66 o 9 2 1 1102.71 1279.79 101.59 o 10 2 1 4.04 1.76 22.58 o 11 2 1 10.17 24.33 25.49 o 12 2 1 11.63 9.87 19.43 o 13 2 1 95.57 29.54 56.73 o 14 2 1 2.66 0.00 33.35 o 15 2 1 5.39 0.00 30.60 o 16 2 1 216.76 221.96 63.69 o 17 2 1 52.51 116.58 54.35 o -17 3 1 2.07 59.11 62.97 o -16 3 1 3.03 30.64 63.80 o -15 3 1 79.34 146.02 68.00 o -14 3 1 142.33 156.63 54.18 o -13 3 1 236.68 308.34 73.58 o -12 3 1 719.43 753.45 126.72 o -11 3 1 982.03 999.45 73.59 o -10 3 1 279.15 287.74 40.17 o -9 3 1 1283.09 1379.78 80.50 o -8 3 1 262.18 254.57 35.80 o -7 3 1 720.65 563.19 38.52 o -6 3 1 76.24 101.77 16.15 o -5 3 1 4374.83 4632.38 121.21 o -4 3 1 1400.97 1481.62 68.87 o -3 3 1 3345.47 3366.94 79.61 o -2 3 1 5740.37 5982.25 91.26 o -1 3 1 389.09 397.81 19.65 o 0 3 1 1487.60 1424.09 38.24 o 1 3 1 13.60 9.64 5.26 o 2 3 1 3391.80 3505.71 76.26 o 3 3 1 210.21 215.07 17.90 o 4 3 1 7172.09 7246.18 107.79 o 5 3 1 1.95 13.85 15.16 o 6 3 1 3769.34 3770.70 145.66 o 7 3 1 341.35 389.75 48.65 o 8 3 1 2377.35 2428.03 126.60 o 9 3 1 503.18 443.98 50.27 o 10 3 1 8.09 12.33 26.00 o 11 3 1 1330.49 1284.38 107.79 o 12 3 1 2.56 0.00 25.75 o 13 3 1 397.62 358.36 65.03 o 14 3 1 0.45 38.27 28.24 o 15 3 1 109.84 149.81 84.19 o 16 3 1 64.37 27.90 47.38 o 17 3 1 136.46 164.49 72.39 o -16 4 1 484.39 647.95 159.67 o -15 4 1 36.90 27.93 242.30 o -14 4 1 498.78 517.66 131.09 o -13 4 1 286.87 326.72 87.35 o -12 4 1 325.05 351.73 125.82 o -11 4 1 13.81 56.76 25.87 o -10 4 1 837.15 754.92 100.27 o -9 4 1 106.12 57.72 31.65 o -8 4 1 1372.05 1322.47 101.36 o -7 4 1 177.02 154.05 35.10 o -6 4 1 2659.39 2696.00 114.95 o -5 4 1 263.98 255.72 36.71 o -4 4 1 37.01 48.28 13.60 o -3 4 1 125.29 86.28 12.52 o -2 4 1 962.20 1046.26 52.17 o -1 4 1 2003.73 2183.74 69.15 o 0 4 1 27.81 30.52 10.33 o 1 4 1 180.72 157.67 17.18 o 2 4 1 3.75 3.69 9.83 o 3 4 1 1812.46 1844.43 65.45 o 4 4 1 3926.95 3992.99 101.23 o 5 4 1 2501.02 2566.46 94.60 o 6 4 1 9.66 9.14 15.51 o 7 4 1 928.41 1012.79 76.59 o 8 4 1 23.09 0.00 20.07 o 9 4 1 18.50 20.70 18.83 o 10 4 1 120.97 72.68 28.63 o 11 4 1 4.93 41.51 33.08 o 12 4 1 62.44 74.00 29.22 o 13 4 1 3.01 47.82 47.41 o 14 4 1 98.24 23.69 31.84 o 15 4 1 18.42 11.39 73.21 o 16 4 1 167.73 166.32 175.95 o -15 5 1 16.48 39.54 52.75 o -14 5 1 192.33 280.88 86.48 o -13 5 1 21.09 3.36 83.07 o -12 5 1 160.32 59.73 38.17 o -11 5 1 83.67 104.89 56.35 o -10 5 1 19.50 25.02 38.17 o -9 5 1 521.52 408.40 120.63 o -8 5 1 202.84 181.69 48.99 o -7 5 1 151.00 91.73 29.66 o -6 5 1 206.02 219.70 40.22 o -5 5 1 115.14 94.85 19.66 o -4 5 1 488.53 485.18 48.89 o -3 5 1 98.24 107.89 18.50 o -2 5 1 1868.03 1941.50 80.06 o -1 5 1 54.78 50.02 15.08 o 0 5 1 1304.52 1403.44 66.84 o 1 5 1 43.88 40.09 12.24 o 2 5 1 1561.49 1600.27 70.40 o 3 5 1 0.67 3.56 11.81 o 4 5 1 4760.03 4999.04 128.76 o 5 5 1 45.74 19.47 25.74 o 6 5 1 1421.58 1373.21 87.69 o 7 5 1 6.84 0.00 21.77 o 8 5 1 89.82 115.57 41.51 o 9 5 1 280.31 240.89 59.62 o 10 5 1 223.70 212.63 55.95 o 11 5 1 52.69 25.19 32.95 o 12 5 1 120.16 160.60 66.40 o 13 5 1 21.71 43.64 75.97 o 14 5 1 3.68 81.26 106.59 o 15 5 1 0.84 0.00 63.31 o -14 6 1 57.47 45.36 39.97 o -13 6 1 1.07 0.00 50.71 o -12 6 1 70.82 53.71 43.95 o -11 6 1 64.50 43.00 53.89 o -10 6 1 272.66 257.11 77.90 o -9 6 1 412.13 489.98 105.83 o -8 6 1 375.06 325.10 77.38 o -7 6 1 161.50 227.16 47.05 o -6 6 1 1405.26 1495.76 109.62 o -5 6 1 844.53 925.47 85.30 o -4 6 1 995.39 991.13 84.71 o -3 6 1 0.14 12.49 16.19 o -2 6 1 405.61 388.88 41.13 o -1 6 1 43.91 42.03 19.22 o 0 6 1 74.66 44.47 17.51 o 1 6 1 337.97 370.71 41.76 o 2 6 1 2.14 1.65 19.39 o 3 6 1 120.09 159.23 27.58 o 4 6 1 13.34 6.93 15.77 o 5 6 1 555.61 661.15 69.64 o 6 6 1 400.26 346.75 58.76 o 7 6 1 0.54 0.00 20.63 o 8 6 1 16.98 13.87 25.92 o 9 6 1 10.93 13.80 29.67 o 10 6 1 171.07 172.17 42.68 o 11 6 1 42.32 52.67 45.01 o 12 6 1 103.09 135.88 39.76 o 13 6 1 0.71 19.68 56.66 o -12 7 1 1.08 101.85 59.79 o -11 7 1 11.99 10.32 45.09 o -10 7 1 1.10 0.00 45.34 o -9 7 1 0.75 74.88 61.46 o -8 7 1 149.17 119.67 49.87 o -7 7 1 128.72 151.22 50.26 o -6 7 1 6.34 47.45 40.31 o -5 7 1 166.09 193.58 43.63 o -4 7 1 54.70 62.37 37.90 o -3 7 1 66.48 63.61 29.39 o -2 7 1 444.31 467.69 73.77 o -1 7 1 32.47 0.00 21.50 o 0 7 1 421.49 454.33 51.23 o 1 7 1 48.08 65.64 20.87 o 2 7 1 345.02 352.77 54.63 o 3 7 1 23.96 0.00 25.49 o 4 7 1 253.18 242.21 47.73 o 5 7 1 19.21 0.00 29.89 o 6 7 1 21.26 1.55 43.67 o 7 7 1 397.24 284.89 70.80 o 8 7 1 80.11 19.48 69.62 o 9 7 1 0.91 8.87 52.62 o 10 7 1 13.88 17.79 47.14 o 11 7 1 19.84 54.25 57.37 o 12 7 1 67.38 134.15 76.93 o -9 8 1 9.28 49.04 48.98 o -8 8 1 156.12 225.64 80.04 o -7 8 1 274.73 206.56 48.53 o -6 8 1 90.71 173.13 45.82 o -5 8 1 52.64 101.82 43.01 o -4 8 1 946.48 1071.21 153.01 o -3 8 1 213.36 152.69 60.50 o -2 8 1 64.18 47.72 71.41 o -1 8 1 4.41 2.97 48.76 o 0 8 1 222.91 89.45 36.27 o 1 8 1 1.12 0.00 39.62 o 2 8 1 10.24 0.00 49.90 o 3 8 1 9.21 0.00 65.47 o 4 8 1 39.72 35.66 38.16 o 5 8 1 26.14 30.06 43.98 o 6 8 1 9.51 11.43 42.92 o 7 8 1 5.66 0.00 68.08 o 8 8 1 100.92 256.94 94.38 o 9 8 1 34.21 0.00 58.35 o -5 9 1 0.70 0.00 121.92 o -4 9 1 1.02 0.00 48.32 o -3 9 1 0.82 23.18 54.14 o -2 9 1 7.27 3.45 49.41 o -1 9 1 0.30 0.00 73.53 o 0 9 1 33.89 0.00 63.02 o 1 9 1 55.00 0.00 45.10 o 2 9 1 49.21 90.16 125.15 o 3 9 1 67.26 0.00 46.07 o 4 9 1 1.61 0.00 67.26 o 5 9 1 45.98 0.00 83.45 o -18 0 2 133.81 350.83 132.41 o -16 0 2 265.36 549.76 140.91 o -14 0 2 1148.03 1411.78 279.60 o -12 0 2 586.04 630.89 73.47 o -10 0 2 1762.31 1692.49 87.84 o -8 0 2 18433.47 19437.34 448.31 o -6 0 2 571.32 545.46 51.81 o -4 0 2 5772.97 5831.82 105.06 o -2 0 2 2220.09 2002.77 58.41 o 0 0 2 245.30 276.10 20.42 o 2 0 2 8459.77 8265.27 102.27 o 4 0 2 8035.75 8153.06 128.11 o 6 0 2 4487.10 4390.95 112.14 o 8 0 2 13830.33 13941.68 320.54 o 10 0 2 2881.65 2990.86 149.25 o 12 0 2 2188.47 2297.06 333.26 o 14 0 2 936.88 1203.92 188.45 o 16 0 2 158.93 209.89 199.79 o -18 1 2 2.33 0.00 48.98 o -17 1 2 141.84 36.46 86.19 o -16 1 2 108.23 16.84 52.60 o -15 1 2 77.23 168.05 57.42 o -14 1 2 12.21 21.85 49.40 o -13 1 2 7.82 42.37 45.03 o -12 1 2 1668.20 1826.18 117.86 o -11 1 2 219.13 224.04 35.11 o -10 1 2 2798.19 2891.33 117.93 o -9 1 2 108.12 97.84 22.89 o -8 1 2 2866.47 2617.89 90.92 o -7 1 2 89.26 72.19 16.27 o -6 1 2 8214.24 8150.65 140.61 o -5 1 2 466.73 431.25 25.96 o -4 1 2 7884.97 7591.40 105.09 o -3 1 2 259.89 244.82 17.20 o -2 1 2 13485.01 13263.46 86.23 o -1 1 2 4738.02 4422.08 49.99 o 0 1 2 1278.39 1320.65 25.33 o 1 1 2 19013.82 19042.00 124.77 o 2 1 2 68.11 61.47 7.51 o 3 1 2 958.93 1036.90 34.46 o 4 1 2 91.36 89.37 9.92 o 5 1 2 460.32 483.96 25.39 o 6 1 2 31.15 32.82 8.31 o 7 1 2 77.25 58.41 13.55 o 8 1 2 1.87 21.20 14.54 o 9 1 2 17.60 0.00 21.98 o 10 1 2 321.85 335.99 73.51 o 11 1 2 59.58 49.20 30.83 o 12 1 2 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