#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/07/2210770.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_2210770_Fobs loop_ _publ_author_name 'Yathirajan, H. S.' 'Bindya, S.' 'Ashalatha, B. V.' 'Narayana, B.' 'Bolte, Michael' _publ_section_title ; 5-(2-Bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-amine ; _journal_coeditor_code SG2054 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4442 _journal_page_last o4443 _journal_volume 62 _journal_year 2006 _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 95.298 _cell_angle_gamma 90.000 _cell_length_a 18.1501 _cell_length_b 10.3513 _cell_length_c 11.0955 _exptl_crystal_F_000 1072.00 _reflns_d_resolution_high 0.8400 _[local]_cod_data_source_file sg2054Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' yat41 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 307.15 _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 11 0 0 7.87 -67.62 101.20 o 12 0 0 7424.41 13729.01 268.45 o 13 0 0 1538.89 2316.18 149.03 o 14 0 0 2252.57 4376.37 164.74 o 15 0 0 363.75 675.45 156.01 o 16 0 0 2253.87 4213.37 134.41 o 17 0 0 10.25 135.10 142.06 o 18 0 0 359.03 1145.38 91.15 o 19 0 0 1102.27 2200.52 102.25 o 20 0 0 3.41 70.42 133.41 o 21 0 0 681.58 1649.53 97.72 o 3 1 0 7421.97 5663.71 119.09 o 4 1 0 229.77 259.26 58.22 o 5 1 0 1143.66 881.57 68.30 o 6 1 0 0.44 39.24 97.62 o 7 1 0 926.70 811.70 113.05 o 8 1 0 1791.91 1753.16 126.20 o 9 1 0 33.39 107.93 115.60 o 10 1 0 878.95 1281.57 93.13 o 11 1 0 2225.99 3671.68 120.62 o 12 1 0 53.32 29.78 155.93 o 13 1 0 235.87 548.96 98.58 o 14 1 0 18.22 29.08 79.93 o 15 1 0 492.61 672.25 74.12 o 16 1 0 17.23 29.72 73.97 o 17 1 0 604.93 1342.01 75.39 o 18 1 0 70.96 150.77 67.43 o 19 1 0 53.02 11.12 75.07 o 20 1 0 22.23 64.50 56.17 o 21 1 0 2.21 -56.42 56.42 o 0 2 0 13193.59 12963.23 557.36 o 1 2 0 396.01 391.28 35.13 o 2 2 0 53227.52 54757.36 6967.29 o 3 2 0 2189.09 1885.91 140.93 o 4 2 0 63828.34 61176.04 7499.65 o 5 2 0 1950.26 1614.89 237.29 o 6 2 0 28014.49 21027.05 2687.04 o 7 2 0 115.78 88.93 56.82 o 8 2 0 34194.05 24906.49 3176.29 o 9 2 0 33.96 -24.24 120.80 o 10 2 0 14310.47 12186.52 483.32 o 11 2 0 3197.65 3051.68 500.93 o 12 2 0 1930.62 2683.42 750.06 o 13 2 0 1158.00 1323.60 140.03 o 14 2 0 1663.22 2313.18 276.27 o 15 2 0 2012.57 3229.65 401.60 o 16 2 0 625.00 1127.71 193.78 o 17 2 0 704.65 1436.56 110.44 o 18 2 0 209.88 431.74 66.22 o 19 2 0 7.53 -30.58 73.14 o 20 2 0 144.67 362.03 76.54 o 21 2 0 195.00 445.30 66.46 o 1 3 0 15401.06 16882.78 719.51 o 2 3 0 903.69 834.22 40.54 o 3 3 0 10618.99 9781.93 679.74 o 4 3 0 301.03 297.67 47.56 o 5 3 0 1239.89 1184.70 110.32 o 6 3 0 48.86 -8.26 51.61 o 7 3 0 8509.97 7433.39 1896.44 o 8 3 0 299.41 312.39 71.67 o 9 3 0 1489.44 1164.42 258.35 o 10 3 0 149.14 115.39 72.53 o 11 3 0 33.95 25.77 79.89 o 12 3 0 535.46 429.98 72.65 o 13 3 0 81.36 82.42 82.82 o 14 3 0 721.45 1233.64 322.99 o 15 3 0 1375.97 1915.85 517.61 o 16 3 0 190.90 545.91 209.44 o 17 3 0 828.89 1238.46 209.80 o 18 3 0 255.47 354.07 63.44 o 19 3 0 48.60 124.42 60.25 o 20 3 0 11.13 51.19 85.45 o 0 4 0 40064.15 43520.11 1253.07 o 1 4 0 66.53 122.32 45.28 o 2 4 0 26323.89 27362.67 1091.63 o 3 4 0 560.26 532.44 37.94 o 4 4 0 12125.37 11449.98 748.09 o 5 4 0 391.26 374.65 38.95 o 6 4 0 20477.39 19959.52 2220.06 o 7 4 0 1906.62 1863.02 238.56 o 8 4 0 10687.52 10292.90 1950.46 o 9 4 0 871.48 818.14 240.91 o 10 4 0 1917.80 1549.74 433.91 o 11 4 0 10.09 34.78 60.86 o 12 4 0 5286.16 4153.81 971.55 o 13 4 0 214.93 233.93 68.68 o 14 4 0 2335.98 2790.76 203.58 o 15 4 0 2497.58 2925.21 463.18 o 16 4 0 1755.42 2292.65 546.21 o 17 4 0 1280.22 1997.41 412.98 o 18 4 0 1479.47 2368.59 448.98 o 19 4 0 115.55 306.34 102.50 o 20 4 0 2.69 -31.69 64.54 o 1 5 0 7.09 52.71 42.52 o 2 5 0 30.15 50.73 37.20 o 3 5 0 110.50 153.59 37.78 o 4 5 0 268.06 264.96 43.88 o 5 5 0 1308.82 1363.26 90.85 o 6 5 0 138.23 135.94 43.62 o 7 5 0 2644.89 2579.24 183.01 o 8 5 0 1407.05 1175.76 143.28 o 9 5 0 2138.22 1994.19 370.79 o 10 5 0 1214.63 1021.28 191.75 o 11 5 0 2403.74 1824.39 484.76 o 12 5 0 253.65 173.34 114.73 o 13 5 0 3014.65 2565.05 574.73 o 14 5 0 29.84 -19.61 77.90 o 15 5 0 102.45 139.20 65.89 o 16 5 0 175.72 116.07 81.55 o 17 5 0 66.55 104.83 62.47 o 18 5 0 60.61 198.38 64.56 o 19 5 0 373.52 702.65 142.80 o 0 6 0 24716.65 28039.34 1106.57 o 1 6 0 295.07 302.18 49.91 o 2 6 0 13420.16 15356.92 762.91 o 3 6 0 1028.21 1075.04 61.40 o 4 6 0 9493.66 10136.96 686.25 o 5 6 0 366.90 384.41 47.95 o 6 6 0 7248.56 7217.88 516.62 o 7 6 0 1476.42 1539.06 84.31 o 8 6 0 4691.76 4521.54 508.03 o 9 6 0 254.46 267.48 64.54 o 10 6 0 7516.39 6055.56 1792.08 o 11 6 0 1479.73 1183.08 337.59 o 12 6 0 2360.41 1830.06 580.03 o 13 6 0 1622.36 1217.60 410.68 o 14 6 0 83.21 132.10 80.09 o 15 6 0 45.23 55.25 81.10 o 16 6 0 1344.08 1450.27 227.39 o 17 6 0 27.54 48.53 64.55 o 18 6 0 668.34 1157.17 362.45 o 1 7 0 0.75 50.10 48.18 o 2 7 0 327.81 422.75 50.62 o 3 7 0 690.71 737.01 54.01 o 4 7 0 218.86 226.30 48.23 o 5 7 0 1868.98 1997.30 105.18 o 6 7 0 1283.73 1428.74 87.48 o 7 7 0 2042.08 2201.49 110.59 o 8 7 0 375.38 389.03 66.42 o 9 7 0 923.30 1025.12 75.40 o 10 7 0 113.36 186.54 63.54 o 11 7 0 147.95 109.47 83.08 o 12 7 0 345.37 315.53 82.16 o 13 7 0 570.07 364.54 107.67 o 14 7 0 809.00 488.12 164.86 o 15 7 0 960.77 833.72 90.76 o 16 7 0 260.29 178.94 114.14 o 17 7 0 951.82 972.86 107.99 o 0 8 0 12625.02 13912.38 221.89 o 1 8 0 781.47 790.01 47.16 o 2 8 0 5445.05 5691.92 188.51 o 3 8 0 1475.82 1498.80 87.03 o 4 8 0 2223.29 2415.63 153.62 o 5 8 0 739.54 775.39 62.84 o 6 8 0 4825.82 5418.81 242.31 o 7 8 0 189.33 235.52 56.80 o 8 8 0 4355.00 4339.63 309.32 o 9 8 0 483.15 435.28 70.49 o 10 8 0 1498.83 1545.81 197.36 o 11 8 0 176.78 14.25 215.44 o 12 8 0 1256.21 1025.86 261.74 o 13 8 0 16.99 6.79 85.35 o 14 8 0 1329.05 1013.41 109.23 o 15 8 0 333.74 303.38 59.86 o 16 8 0 509.01 336.03 103.84 o 1 9 0 3.18 28.95 83.70 o 2 9 0 336.89 363.91 50.78 o 3 9 0 194.19 209.27 49.97 o 4 9 0 112.46 121.07 49.10 o 5 9 0 1625.58 1824.90 78.97 o 6 9 0 343.65 442.36 80.84 o 7 9 0 2791.98 3106.22 220.16 o 8 9 0 1131.56 1222.40 116.35 o 9 9 0 730.24 956.66 100.60 o 10 9 0 482.00 521.42 61.18 o 11 9 0 951.99 903.97 194.00 o 12 9 0 128.47 265.44 88.53 o 13 9 0 2003.60 1628.36 72.91 o 14 9 0 13.08 69.55 81.53 o 0 10 0 92.84 165.83 69.47 o 1 10 0 1581.76 1520.59 52.06 o 2 10 0 543.47 534.30 74.45 o 3 10 0 360.40 447.30 49.22 o 4 10 0 1738.34 1763.46 113.54 o 5 10 0 1779.81 1865.73 82.73 o 6 10 0 2143.98 2229.11 130.23 o 7 10 0 382.75 424.29 67.68 o 8 10 0 2335.75 2572.47 333.04 o 9 10 0 71.66 198.08 105.86 o 10 10 0 1185.68 1381.47 222.05 o 11 10 0 370.68 461.38 86.27 o 12 10 0 256.51 290.87 104.92 o 1 11 0 295.54 254.75 51.36 o 2 11 0 4.70 50.40 50.32 o 3 11 0 1094.81 1067.37 68.22 o 4 11 0 3.14 73.24 64.06 o 5 11 0 802.01 879.19 118.13 o 6 11 0 13.62 52.02 57.26 o 7 11 0 1221.81 1283.42 176.56 o 8 11 0 225.46 243.58 57.23 o 9 11 0 1422.22 1387.72 238.19 o 0 12 0 1319.82 1065.43 60.67 o 1 12 0 810.69 709.37 70.21 o 2 12 0 43.43 12.12 39.51 o 3 12 0 326.36 319.89 41.69 o 4 12 0 11.15 97.91 51.78 o -21 1 1 19.70 32.77 67.84 o -20 1 1 474.30 979.29 58.13 o -19 1 1 38.04 266.29 72.66 o -18 1 1 1125.23 2306.72 149.10 o -17 1 1 664.13 1223.94 145.46 o -16 1 1 1175.15 2069.19 177.58 o -15 1 1 727.07 1339.87 225.69 o -14 1 1 1261.90 1638.46 165.81 o -13 1 1 4582.67 6355.10 779.88 o -12 1 1 2264.91 2618.07 378.18 o -11 1 1 5677.68 5846.16 1993.15 o -10 1 1 3337.79 2952.36 1126.18 o -9 1 1 5734.55 4437.69 1116.68 o -8 1 1 1596.17 1050.81 207.99 o -7 1 1 14101.72 8817.47 393.48 o -6 1 1 2694.62 1963.66 318.37 o -5 1 1 9685.56 6651.94 672.84 o -4 1 1 2570.22 2106.42 170.47 o -3 1 1 16705.61 15872.05 1181.61 o 2 1 1 2538.91 2554.79 105.77 o 3 1 1 37276.59 37666.78 4172.50 o 4 1 1 4440.44 3864.26 509.17 o 5 1 1 4794.26 3022.64 97.80 o 6 1 1 6983.74 5017.68 144.36 o 7 1 1 7370.13 5165.77 151.57 o 8 1 1 11580.64 8485.66 204.06 o 9 1 1 7089.62 5565.56 154.13 o 10 1 1 5840.16 3897.41 132.84 o 11 1 1 300.04 209.70 105.43 o 12 1 1 5330.36 5572.42 161.35 o 13 1 1 103.59 203.62 86.06 o 14 1 1 4636.79 8000.39 1117.00 o 15 1 1 7.07 -23.24 96.90 o 16 1 1 5401.81 10158.97 1565.65 o 17 1 1 195.10 538.86 99.21 o 18 1 1 4522.97 10597.62 609.22 o 19 1 1 114.36 306.83 54.07 o 20 1 1 875.39 2210.69 84.83 o 21 1 1 4.11 11.36 55.89 o -21 2 1 14.18 87.31 61.87 o -20 2 1 145.93 231.80 67.73 o -19 2 1 28.75 214.26 70.22 o -18 2 1 74.64 127.28 62.60 o -17 2 1 36.96 91.84 70.75 o -16 2 1 829.73 1201.03 96.78 o -15 2 1 250.67 444.21 77.74 o -14 2 1 63.38 211.18 56.37 o -13 2 1 55.45 38.03 75.17 o -12 2 1 5.56 90.09 73.26 o -11 2 1 27.00 28.76 69.89 o -10 2 1 9.87 48.65 65.87 o -9 2 1 168.04 171.55 72.53 o -8 2 1 710.23 726.05 59.36 o -7 2 1 301.96 243.17 50.64 o -6 2 1 2179.61 2002.18 211.91 o -5 2 1 23.74 5.19 43.43 o -4 2 1 2005.10 1802.00 165.79 o -3 2 1 2945.81 2881.88 201.58 o -2 2 1 4053.90 3732.42 221.96 o -1 2 1 155.18 154.12 34.87 o 0 2 1 6169.88 6204.79 293.85 o 1 2 1 1462.79 1429.78 75.74 o 2 2 1 12710.91 13605.55 1095.92 o 3 2 1 4772.06 4386.20 452.40 o 4 2 1 15040.74 15487.75 527.56 o 5 2 1 29.15 36.43 58.68 o 6 2 1 20.55 51.82 50.16 o 7 2 1 37.64 41.09 58.58 o 8 2 1 122.78 60.63 68.31 o 9 2 1 66.41 107.82 71.22 o 10 2 1 2449.35 2916.91 924.16 o 11 2 1 0.94 -35.90 64.77 o 12 2 1 4.86 62.12 175.00 o 13 2 1 93.98 96.21 86.66 o 14 2 1 298.48 608.35 127.35 o 15 2 1 5.84 96.76 89.95 o 16 2 1 177.92 119.70 75.13 o 17 2 1 628.78 1305.43 284.42 o 18 2 1 50.16 89.63 77.67 o 19 2 1 0.71 -7.61 63.24 o 20 2 1 141.26 398.71 49.20 o 21 2 1 0.94 106.42 47.67 o -20 3 1 136.17 269.22 67.55 o -19 3 1 1.80 204.97 73.11 o -18 3 1 662.50 1143.36 86.89 o -17 3 1 371.24 594.17 69.64 o -16 3 1 4521.12 5910.20 846.77 o -15 3 1 4990.70 5829.50 1091.97 o -14 3 1 4639.16 4842.36 1276.25 o -13 3 1 1014.52 830.77 279.55 o -12 3 1 1094.26 813.10 187.98 o -11 3 1 3603.05 2431.28 563.73 o -10 3 1 1662.87 1063.26 308.01 o -9 3 1 6505.65 4437.02 1083.55 o -8 3 1 2714.76 2423.34 284.04 o -7 3 1 378.47 203.14 48.36 o -6 3 1 2503.78 2226.59 329.11 o -5 3 1 12562.90 12653.37 1144.75 o -4 3 1 52.83 65.07 41.91 o -3 3 1 9552.38 9462.53 627.92 o -2 3 1 99.96 99.03 37.34 o -1 3 1 4033.44 4162.02 204.57 o 0 3 1 9.70 62.10 36.98 o 1 3 1 94342.34 99225.02 10950.65 o 2 3 1 4675.01 4612.34 322.75 o 3 3 1 34853.01 36836.01 3601.85 o 4 3 1 3531.94 3328.14 247.46 o 5 3 1 46.52 8.23 44.70 o 6 3 1 3632.23 3610.21 424.39 o 7 3 1 530.51 355.39 99.05 o 8 3 1 7964.54 7558.91 1168.24 o 9 3 1 779.21 623.06 78.01 o 10 3 1 3973.02 3814.00 294.93 o 11 3 1 494.91 506.02 68.97 o 12 3 1 4254.02 5427.49 1344.71 o 13 3 1 325.46 321.82 82.64 o 14 3 1 4900.35 6051.64 1910.04 o 15 3 1 9.26 85.50 101.89 o 16 3 1 2180.30 3120.03 1085.04 o 17 3 1 124.87 118.58 182.67 o 18 3 1 1741.28 2761.76 715.61 o 19 3 1 88.18 240.41 113.58 o 20 3 1 1219.43 2282.49 235.81 o -20 4 1 1.53 26.01 62.23 o -19 4 1 4.96 27.39 54.00 o -18 4 1 480.90 729.62 115.54 o -17 4 1 3.71 91.08 61.41 o -16 4 1 462.50 685.67 151.99 o -15 4 1 2.43 34.03 54.08 o -14 4 1 272.04 229.60 56.22 o -13 4 1 6.43 33.35 61.49 o -12 4 1 302.85 179.15 84.43 o -11 4 1 0.53 -42.25 77.42 o -10 4 1 216.23 151.74 74.64 o -9 4 1 513.85 392.92 52.91 o -8 4 1 963.56 961.32 99.96 o -7 4 1 25.83 80.18 50.20 o -6 4 1 822.48 761.71 77.60 o -5 4 1 315.62 327.12 54.46 o -4 4 1 735.99 691.97 52.90 o -3 4 1 2166.82 2207.08 153.19 o -2 4 1 2759.77 2854.48 144.46 o -1 4 1 1167.38 1144.09 51.91 o 0 4 1 7834.56 8258.17 322.85 o 1 4 1 6198.79 6205.48 158.37 o 2 4 1 92.14 85.09 39.12 o 3 4 1 2375.01 2294.89 166.60 o 4 4 1 99.81 141.55 43.98 o 5 4 1 2993.81 2819.41 164.29 o 6 4 1 1670.25 1419.52 143.61 o 7 4 1 2189.06 2298.64 248.61 o 8 4 1 1445.76 1428.92 224.89 o 9 4 1 146.03 180.27 60.10 o 10 4 1 1571.69 1560.76 118.80 o 11 4 1 765.88 680.24 66.67 o 12 4 1 1270.59 1345.84 144.26 o 13 4 1 41.46 75.66 67.92 o 14 4 1 140.25 154.15 81.15 o 15 4 1 105.66 63.52 63.61 o 16 4 1 284.55 455.42 83.27 o 17 4 1 346.78 523.33 167.42 o 18 4 1 419.82 699.71 291.38 o 19 4 1 642.45 910.30 215.75 o 20 4 1 5.34 58.12 63.77 o -19 5 1 1.22 78.75 59.86 o -18 5 1 977.53 1354.82 232.81 o -17 5 1 151.87 316.94 99.31 o -16 5 1 1220.79 1433.48 269.57 o -15 5 1 1010.48 873.71 230.24 o -14 5 1 258.34 156.62 134.74 o -13 5 1 1785.72 1304.82 426.05 o -12 5 1 1073.68 931.40 246.52 o -11 5 1 937.26 625.39 140.02 o -10 5 1 387.24 294.97 58.00 o -9 5 1 5817.77 5506.29 1005.30 o -8 5 1 1417.81 1440.04 226.88 o -7 5 1 10040.33 10410.92 1176.17 o -6 5 1 1155.02 1224.57 102.95 o -5 5 1 8451.93 9116.10 728.98 o -4 5 1 1.24 26.47 47.22 o -3 5 1 4367.50 4426.12 216.33 o -2 5 1 15.92 17.13 39.00 o -1 5 1 3544.89 3841.13 162.67 o 0 5 1 1235.50 1366.02 48.55 o 1 5 1 4349.64 4600.77 65.43 o 2 5 1 503.82 541.19 42.71 o 3 5 1 2547.87 2319.00 50.13 o 4 5 1 741.17 716.97 49.10 o 5 5 1 4672.22 4550.34 146.35 o 6 5 1 2196.48 2109.82 142.08 o 7 5 1 3646.57 3415.55 374.70 o 8 5 1 1615.53 1575.33 185.39 o 9 5 1 2980.34 2660.70 356.39 o 10 5 1 4293.80 4095.77 662.59 o 11 5 1 602.06 497.93 76.31 o 12 5 1 3044.48 2526.78 256.08 o 13 5 1 71.29 148.86 78.80 o 14 5 1 1689.20 1856.31 125.12 o 15 5 1 171.20 193.41 81.06 o 16 5 1 2504.13 3252.44 607.43 o 17 5 1 63.19 8.10 63.18 o 18 5 1 2027.38 2900.40 902.88 o 19 5 1 39.84 130.22 73.54 o -18 6 1 459.52 628.29 143.29 o -17 6 1 459.19 623.74 100.96 o -16 6 1 611.03 524.09 120.22 o -15 6 1 7.79 3.78 56.36 o -14 6 1 214.30 208.99 63.42 o -13 6 1 0.74 -44.15 81.99 o -12 6 1 192.35 164.45 139.28 o -11 6 1 5.02 -16.55 83.05 o -10 6 1 245.35 169.23 110.90 o -9 6 1 672.36 646.79 67.34 o -8 6 1 875.13 961.89 58.68 o -7 6 1 978.24 1035.13 74.07 o -6 6 1 129.47 213.94 58.20 o -5 6 1 1791.45 1898.03 161.28 o -4 6 1 379.39 363.67 42.92 o -3 6 1 3489.40 3307.37 147.00 o -2 6 1 330.70 361.88 48.00 o -1 6 1 3026.96 3214.20 119.35 o 0 6 1 1544.93 1455.53 49.67 o 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