#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219608.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_2219608_Fobs loop_ _publ_author_name 'Yin, Li-He' 'Wan, Rong' 'Wang, Yao' 'Han, Feng' 'Wang, Jin-Tang' _publ_section_title ; 5-(2-Bromophenyl)-1,3,4-thiadiazol-2-amine ; _journal_coeditor_code HK2522 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1884 _journal_volume 64 _journal_year 2008 _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 97.430 _cell_angle_gamma 90.000 _cell_length_a 14.8690 _cell_length_b 8.0250 _cell_length_c 7.9480 _exptl_crystal_F_000 504.00 _reflns_d_resolution_high 0.8355 _[local]_cod_data_source_file hk2522Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' W in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 179.00 _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 1 0 0 244.79 241.43 4.87 o 2 0 0 360.04 366.53 8.24 o 3 0 0 4953.13 5792.73 26.36 o 4 0 0 21129.11 19357.23 637.37 o 5 0 0 15214.13 13881.60 487.68 o 6 0 0 50.02 53.56 26.56 o 7 0 0 81.72 83.53 11.50 o 8 0 0 6365.42 6836.20 120.38 o 9 0 0 9937.98 10032.39 126.59 o 10 0 0 22.64 16.42 16.42 o 11 0 0 16.46 1.50 19.12 o 12 0 0 431.75 450.26 24.88 o 13 0 0 3509.00 3365.28 46.81 o 14 0 0 298.19 241.31 27.03 o 15 0 0 17.29 18.46 28.27 o 16 0 0 254.95 252.35 32.16 o 17 0 0 207.09 172.88 39.22 o 1 1 0 54.60 79.53 4.73 o 2 1 0 361.21 501.38 8.45 o 3 1 0 7581.68 7435.67 298.18 o 4 1 0 32.04 25.28 6.31 o 5 1 0 1592.18 1705.70 22.02 o 6 1 0 1827.77 1803.74 20.75 o 7 1 0 14.84 34.62 9.42 o 8 1 0 1418.32 1405.00 56.35 o 9 1 0 223.50 199.79 15.05 o 10 1 0 1850.99 1807.03 64.24 o 11 1 0 187.26 187.58 18.81 o 12 1 0 491.52 376.79 23.75 o 13 1 0 132.91 129.95 21.86 o 14 1 0 709.19 699.70 37.63 o 15 1 0 69.01 92.02 25.20 o 16 1 0 126.78 138.75 32.54 o 17 1 0 0.43 36.81 52.79 o 0 2 0 3332.39 3451.94 35.65 o 1 2 0 691.51 727.98 12.30 o 2 2 0 704.72 778.49 20.62 o 3 2 0 69.85 68.62 7.07 o 4 2 0 6057.53 6099.46 159.00 o 5 2 0 10.77 4.87 7.75 o 6 2 0 6.69 12.34 8.76 o 7 2 0 19.81 21.67 10.41 o 8 2 0 160.93 138.34 13.13 o 9 2 0 1447.96 1422.75 37.36 o 10 2 0 81.30 40.03 16.48 o 11 2 0 6.46 10.74 17.59 o 12 2 0 762.13 707.08 27.70 o 13 2 0 100.64 127.62 22.68 o 14 2 0 112.14 125.00 24.92 o 15 2 0 6.82 26.00 47.84 o 16 2 0 67.64 62.24 35.10 o 17 2 0 72.60 133.92 43.80 o 1 3 0 4023.94 3577.18 29.93 o 2 3 0 3458.33 3123.16 80.37 o 3 3 0 8437.80 7943.26 184.40 o 4 3 0 1229.71 1130.81 17.77 o 5 3 0 971.91 885.90 17.70 o 6 3 0 4714.44 4567.39 111.94 o 7 3 0 2681.24 2679.24 84.84 o 8 3 0 2406.00 2376.34 38.03 o 9 3 0 360.22 368.66 20.45 o 10 3 0 2229.02 2341.07 36.17 o 11 3 0 414.33 376.83 25.30 o 12 3 0 1926.00 1913.41 48.32 o 13 3 0 1.59 3.37 40.09 o 14 3 0 671.96 743.03 35.11 o 15 3 0 235.15 184.92 34.86 o 16 3 0 278.86 254.06 52.00 o 0 4 0 6892.12 6254.31 62.78 o 1 4 0 472.28 395.82 15.34 o 2 4 0 250.96 250.84 13.16 o 3 4 0 221.62 234.85 12.69 o 4 4 0 3821.37 3479.21 41.82 o 5 4 0 1125.74 989.89 31.92 o 6 4 0 39.59 59.93 12.65 o 7 4 0 625.20 651.11 28.53 o 8 4 0 993.96 1023.17 27.19 o 9 4 0 1842.75 1912.30 35.21 o 10 4 0 436.23 444.55 24.59 o 11 4 0 26.82 41.57 21.51 o 12 4 0 76.36 41.38 25.11 o 13 4 0 982.18 991.48 37.88 o 14 4 0 18.15 33.05 39.99 o 15 4 0 58.85 40.13 35.06 o 16 4 0 12.73 78.31 44.27 o 1 5 0 58.15 46.23 14.03 o 2 5 0 799.28 673.60 20.37 o 3 5 0 38.27 30.83 12.79 o 4 5 0 39.77 48.97 13.39 o 5 5 0 314.61 314.14 17.51 o 6 5 0 358.34 333.61 22.64 o 7 5 0 371.09 374.53 20.71 o 8 5 0 106.80 137.22 19.78 o 9 5 0 40.58 51.81 52.74 o 10 5 0 35.75 25.51 22.20 o 11 5 0 7.12 19.21 24.60 o 12 5 0 33.16 46.34 26.16 o 13 5 0 33.08 37.68 29.95 o 14 5 0 7.76 33.37 33.37 o 15 5 0 23.79 12.74 37.64 o 0 6 0 2141.72 2174.25 49.64 o 1 6 0 1148.66 1160.61 32.80 o 2 6 0 223.91 172.33 19.15 o 3 6 0 467.61 453.61 46.92 o 4 6 0 3160.24 2798.77 95.36 o 5 6 0 1335.69 1123.98 29.86 o 6 6 0 21.74 9.58 18.52 o 7 6 0 12.76 9.58 28.82 o 8 6 0 744.00 793.79 30.96 o 9 6 0 1184.75 1326.50 69.82 o 10 6 0 291.08 274.25 27.61 o 11 6 0 0.68 27.72 27.72 o 12 6 0 367.14 466.94 50.83 o 13 6 0 463.65 524.53 55.92 o 1 7 0 1642.93 1828.13 74.31 o 2 7 0 37.61 63.65 55.25 o 3 7 0 78.34 93.29 20.27 o 4 7 0 222.05 207.73 22.92 o 5 7 0 626.14 610.94 28.11 o 6 7 0 83.73 79.92 23.03 o 7 7 0 215.21 214.43 39.39 o 8 7 0 216.61 183.77 27.53 o 9 7 0 264.46 323.36 30.12 o 10 7 0 323.54 367.95 80.96 o 11 7 0 63.60 121.85 44.76 o 12 7 0 51.58 88.35 33.21 o 0 8 0 8.25 12.66 33.14 o 1 8 0 6.73 29.50 24.73 o 2 8 0 19.63 26.16 24.78 o 3 8 0 58.90 26.44 33.24 o 4 8 0 85.37 36.67 25.60 o 5 8 0 1.70 37.51 29.87 o 6 8 0 187.10 179.75 28.33 o 7 8 0 16.20 35.20 44.57 o 8 8 0 0.02 45.88 27.52 o 9 8 0 0.07 39.17 28.16 o 1 9 0 215.31 245.27 73.61 o 2 9 0 150.83 240.30 33.71 o 3 9 0 198.03 202.82 33.00 o 4 9 0 1.20 6.48 34.38 o 5 9 0 14.15 16.95 28.83 o 6 9 0 106.63 115.86 31.18 o -17 1 1 417.72 441.35 59.28 o -16 1 1 322.63 303.73 45.49 o -15 1 1 9.81 3.22 32.86 o -14 1 1 14.93 7.68 30.45 o -13 1 1 989.05 776.21 39.10 o -12 1 1 371.73 325.64 30.58 o -11 1 1 270.27 284.54 26.49 o -10 1 1 861.12 874.89 33.45 o -9 1 1 1790.06 1743.69 37.75 o -8 1 1 2517.10 2585.52 41.83 o -7 1 1 1778.98 2068.49 35.64 o -6 1 1 1309.23 1329.69 26.46 o -5 1 1 236.53 224.79 12.05 o -4 1 1 20109.53 15895.98 274.17 o -3 1 1 106.45 130.27 9.01 o -2 1 1 4497.92 5450.60 35.81 o -1 1 1 182.87 222.86 9.50 o 0 1 1 16435.27 12765.72 245.40 o 1 1 1 1628.24 1989.61 24.00 o 2 1 1 4261.88 5414.42 39.35 o 3 1 1 423.82 465.70 13.94 o 4 1 1 5241.97 5969.00 45.98 o 5 1 1 9532.73 9591.76 61.97 o 6 1 1 490.40 462.27 18.78 o 7 1 1 19.07 6.61 15.16 o 8 1 1 188.82 217.00 20.91 o 9 1 1 4962.27 5035.15 62.71 o 10 1 1 316.82 307.06 27.74 o 11 1 1 76.08 77.71 25.90 o 12 1 1 35.53 13.96 29.12 o 13 1 1 446.61 398.47 38.24 o 14 1 1 1514.04 1481.11 55.51 o 15 1 1 44.05 88.38 38.75 o 16 1 1 1.92 5.82 46.55 o 17 1 1 55.89 51.17 61.27 o -17 2 1 49.15 81.85 49.27 o -16 2 1 29.64 11.90 41.06 o -15 2 1 53.06 34.47 38.82 o -14 2 1 1957.86 1981.06 61.70 o -13 2 1 1460.13 1369.55 55.13 o -12 2 1 866.77 1009.73 45.49 o -11 2 1 313.46 341.57 35.92 o -10 2 1 3626.30 4081.60 65.49 o -9 2 1 2316.62 2483.92 47.54 o -8 2 1 11.49 14.78 17.92 o -7 2 1 3344.29 3447.23 44.66 o -6 2 1 2459.51 2550.36 36.63 o -5 2 1 8548.41 8612.88 59.91 o -4 2 1 1606.49 1767.56 27.55 o -3 2 1 8606.83 9298.80 58.43 o -2 2 1 672.07 762.04 18.55 o -1 2 1 15600.91 13586.09 295.13 o 0 2 1 4931.12 4926.54 45.42 o 1 2 1 2679.95 2807.66 34.26 o 2 2 1 2802.65 3134.17 35.26 o 3 2 1 6341.63 6401.79 49.86 o 4 2 1 10482.41 9397.20 62.73 o 5 2 1 0.88 11.52 13.18 o 6 2 1 5400.18 5465.15 54.23 o 7 2 1 921.86 900.71 27.52 o 8 2 1 8239.72 7885.41 75.29 o 9 2 1 316.54 239.48 26.89 o 10 2 1 1735.89 1805.69 46.55 o 11 2 1 955.82 939.54 42.10 o 12 2 1 3574.74 3423.85 66.03 o 13 2 1 151.00 143.99 34.20 o 14 2 1 648.29 594.04 49.24 o 15 2 1 421.67 450.83 48.68 o 16 2 1 181.35 145.07 55.19 o -16 3 1 2.83 51.15 51.15 o -15 3 1 3.14 9.52 41.83 o -14 3 1 94.09 64.10 37.43 o -13 3 1 24.30 38.76 30.80 o -12 3 1 2.83 13.96 29.45 o -11 3 1 31.95 18.53 25.93 o -10 3 1 442.34 415.74 30.68 o -9 3 1 174.34 150.30 24.73 o -8 3 1 28.12 42.70 18.74 o -7 3 1 20.90 15.44 16.72 o -6 3 1 30.23 48.39 16.22 o -5 3 1 1895.21 2256.90 37.06 o -4 3 1 1538.62 1713.73 32.18 o -3 3 1 501.49 545.82 20.22 o -2 3 1 70.92 73.73 12.69 o -1 3 1 83.97 91.38 13.32 o 0 3 1 1180.39 1204.67 28.31 o 1 3 1 2392.07 2523.18 36.79 o 2 3 1 769.58 752.28 22.99 o 3 3 1 33.72 32.85 13.09 o 4 3 1 242.51 217.74 16.65 o 5 3 1 26.62 16.83 14.54 o 6 3 1 0.16 30.94 15.47 o 7 3 1 38.65 44.05 17.66 o 8 3 1 19.26 8.50 21.25 o 9 3 1 1355.05 1237.88 43.31 o 10 3 1 344.03 369.93 32.73 o 11 3 1 41.81 43.14 29.04 o 12 3 1 1.16 28.09 32.87 o 13 3 1 69.76 154.89 35.47 o 14 3 1 0.35 7.90 39.75 o 15 3 1 3.18 2.99 43.96 o 16 3 1 4.70 73.48 51.71 o -16 4 1 71.59 74.87 36.93 o -15 4 1 81.07 63.66 34.71 o -14 4 1 394.83 281.08 35.71 o -13 4 1 122.80 114.85 31.78 o -12 4 1 0.49 29.95 29.95 o -11 4 1 551.67 556.57 36.39 o -10 4 1 841.43 860.39 40.81 o -9 4 1 957.19 988.87 39.21 o -8 4 1 0.45 2.29 22.53 o -7 4 1 1110.11 1117.17 37.13 o -6 4 1 697.03 713.64 29.62 o -5 4 1 1482.30 1296.15 34.89 o -4 4 1 1843.59 1881.40 38.75 o -3 4 1 1110.38 1141.90 30.25 o -2 4 1 2708.63 2579.80 41.08 o -1 4 1 3296.16 2955.42 44.88 o 0 4 1 1737.09 1767.21 37.17 o 1 4 1 126.17 138.59 17.73 o 2 4 1 4798.40 4443.10 54.28 o 3 4 1 987.53 818.28 28.37 o 4 4 1 1652.88 1525.63 33.88 o 5 4 1 0.96 0.64 17.18 o 6 4 1 464.00 465.71 27.87 o 7 4 1 1064.97 1088.40 35.55 o 8 4 1 2958.64 2966.75 56.16 o 9 4 1 7.17 22.43 26.68 o 10 4 1 138.45 192.41 32.00 o 11 4 1 597.04 699.38 41.79 o 12 4 1 555.91 618.02 45.09 o 13 4 1 190.00 225.31 42.23 o 14 4 1 58.26 90.93 43.86 o 15 4 1 53.07 99.80 51.43 o -15 5 1 56.02 81.52 38.29 o -14 5 1 52.81 90.79 36.97 o -13 5 1 647.70 637.65 45.76 o -12 5 1 387.12 391.50 38.06 o -11 5 1 103.98 176.58 33.75 o -10 5 1 80.03 85.28 32.92 o -9 5 1 196.35 236.32 32.27 o -8 5 1 2237.76 2441.13 55.03 o -7 5 1 259.42 253.43 29.75 o -6 5 1 518.33 487.04 30.88 o -5 5 1 121.36 134.32 21.79 o -4 5 1 3486.00 3238.09 52.10 o -3 5 1 1772.79 1581.94 38.17 o -2 5 1 237.92 203.70 19.68 o -1 5 1 102.64 90.25 19.37 o 0 5 1 4762.97 4595.17 62.02 o 1 5 1 2367.88 2182.95 45.76 o 2 5 1 498.97 400.04 26.02 o 3 5 1 2.04 6.33 18.29 o 4 5 1 823.40 727.93 30.25 o 5 5 1 4985.29 4619.11 63.50 o 6 5 1 31.79 26.26 22.46 o 7 5 1 255.43 193.83 29.16 o 8 5 1 347.54 382.37 33.76 o 9 5 1 1500.43 1599.58 51.24 o 10 5 1 437.88 490.10 40.81 o 11 5 1 50.06 15.60 36.84 o 12 5 1 2.61 10.34 41.65 o 13 5 1 745.27 732.84 58.04 o 14 5 1 234.39 255.13 50.28 o -13 6 1 43.51 96.28 41.47 o -12 6 1 2.75 32.10 39.32 o -11 6 1 5.51 47.85 36.23 o -10 6 1 40.60 70.23 33.55 o -9 6 1 526.28 524.10 42.19 o -8 6 1 134.20 127.72 32.47 o -7 6 1 4.96 32.03 28.44 o -6 6 1 36.00 60.16 24.97 o -5 6 1 788.35 799.83 37.53 o -4 6 1 214.77 170.40 27.02 o -3 6 1 208.75 166.12 25.97 o -2 6 1 223.31 178.58 25.02 o -1 6 1 400.67 404.95 30.13 o 0 6 1 44.75 67.19 23.87 o 1 6 1 172.03 200.10 28.88 o 2 6 1 126.72 148.17 27.00 o 3 6 1 160.71 173.23 26.40 o 4 6 1 726.86 696.49 35.60 o 5 6 1 189.08 176.81 28.59 o 6 6 1 161.95 124.54 30.27 o 7 6 1 3.41 66.13 27.52 o 8 6 1 216.97 222.08 36.81 o 9 6 1 0.92 33.42 36.02 o 10 6 1 360.42 390.93 44.66 o 11 6 1 7.86 42.44 42.44 o 12 6 1 6.22 19.74 42.99 o 13 6 1 95.40 15.32 49.93 o -12 7 1 153.29 257.32 42.66 o -11 7 1 6.69 54.81 38.01 o -10 7 1 38.74 5.08 39.32 o -9 7 1 71.13 69.23 35.85 o -8 7 1 95.71 100.26 35.80 o -7 7 1 239.46 243.35 34.81 o -6 7 1 62.56 118.13 29.06 o -5 7 1 53.90 31.64 28.25 o -4 7 1 290.37 296.62 30.51 o -3 7 1 44.33 50.79 26.40 o -2 7 1 93.45 90.42 27.15 o -1 7 1 139.41 161.97 30.59 o 0 7 1 6.57 10.17 28.54 o 1 7 1 204.55 262.16 34.20 o 2 7 1 304.88 340.07 34.00 o 3 7 1 10.27 24.01 30.48 o 4 7 1 56.54 115.04 29.91 o 5 7 1 145.29 106.89 33.05 o 6 7 1 342.80 278.36 39.14 o 7 7 1 31.65 8.16 34.50 o 8 7 1 9.25 35.53 38.34 o 9 7 1 67.39 31.13 40.60 o 10 7 1 147.57 277.76 41.56 o 11 7 1 202.15 230.27 46.98 o -9 8 1 310.47 324.48 43.85 o -8 8 1 0.63 15.06 36.48 o -7 8 1 136.43 86.36 36.10 o -6 8 1 231.62 221.45 38.83 o -5 8 1 787.57 829.30 44.25 o -4 8 1 1.11 73.00 29.54 o -3 8 1 89.28 165.27 30.69 o -2 8 1 223.50 297.05 35.57 o -1 8 1 771.97 791.27 47.15 o 0 8 1 159.89 177.13 36.24 o 1 8 1 51.80 5.09 38.95 o 2 8 1 214.38 278.90 39.59 o 3 8 1 560.41 660.53 45.93 o 4 8 1 512.08 516.28 45.47 o 5 8 1 24.05 11.24 37.33 o 6 8 1 186.98 204.35 41.98 o 7 8 1 301.76 321.49 44.53 o 8 8 1 367.28 358.94 49.52 o 9 8 1 0.30 27.38 40.86 o -6 9 1 61.71 7.53 38.80 o -5 9 1 8.74 0.00 36.92 o -4 9 1 116.21 71.70 39.32 o -3 9 1 28.32 48.63 36.18 o -2 9 1 11.23 98.52 36.01 o -1 9 1 1.55 25.36 37.10 o 0 9 1 66.23 133.31 39.41 o 1 9 1 200.54 264.66 45.20 o 2 9 1 72.33 90.36 46.56 o 3 9 1 32.62 52.14 42.14 o 4 9 1 104.92 98.15 42.49 o 5 9 1 87.13 96.66 43.56 o -17 0 2 295.13 348.99 74.89 o -16 0 2 370.10 543.47 62.09 o -15 0 2 107.61 30.82 41.04 o -14 0 2 554.61 639.87 45.03 o -13 0 2 877.33 882.68 45.91 o -12 0 2 507.61 456.61 36.46 o -11 0 2 1675.19 1648.89 44.91 o -10 0 2 1342.41 1353.26 37.53 o -9 0 2 7.35 19.20 19.20 o -8 0 2 6275.68 6226.51 62.27 o -7 0 2 2600.38 2630.88 39.48 o -6 0 2 4216.01 3941.52 43.33 o -5 0 2 761.39 737.38 20.16 o -4 0 2 3654.72 4094.87 39.26 o -3 0 2 16941.39 16837.06 312.78 o -2 0 2 32039.61 29888.01 409.56 o -1 0 2 4327.37 4228.35 46.02 o 0 0 2 26086.44 19687.10 344.27 o 1 0 2 13694.89 15355.95 282.99 o 2 0 2 7454.72 7987.31 48.55 o 3 0 2 1792.26 1857.79 25.40 o 4 0 2 2202.73 2384.05 30.84 o 5 0 2 22393.08 19910.16 381.86 o 6 0 2 2308.32 2398.91 37.42 o 7 0 2 2873.03 2692.87 43.71 o 8 0 2 420.47 418.81 25.97 o 9 0 2 3606.37 3710.73 60.16 o 10 0 2 2904.47 3227.22 58.76 o 11 0 2 159.95 159.53 31.27 o 12 0 2 1383.62 1242.46 51.46 o 13 0 2 366.63 408.23 39.02 o 14 0 2 1794.24 1747.07 56.13 o 15 0 2 45.57 9.69 37.99 o 16 0 2 226.40 231.54 47.21 o -17 1 2 178.93 214.66 64.98 o -16 1 2 10.50 49.78 49.78 o -15 1 2 129.45 101.67 39.35 o -14 1 2 267.13 251.35 37.44 o -13 1 2 677.84 744.48 38.97 o -12 1 2 38.85 40.29 28.45 o -11 1 2 32.97 56.42 24.79 o -10 1 2 75.74 83.74 23.15 o -9 1 2 941.35 906.35 33.60 o -8 1 2 194.14 196.10 20.82 o -7 1 2 3.52 22.25 14.71 o -6 1 2 81.71 69.69 13.51 o -5 1 2 2630.63 2673.68 33.39 o -4 1 2 1788.59 1493.37 8.44 o -3 1 2 6116.87 6400.94 44.87 o -2 1 2 2272.29 2669.22 29.70 o -1 1 2 19.08 32.02 9.81 o 0 1 2 1270.42 1326.30 24.17 o 1 1 2 800.70 875.18 19.63 o 2 1 2 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