#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/62/2236286.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_2236286_Fobs loop_ _publ_author_name 'Gao, Xing-Jun' 'Jin, Shou-Wen' 'Huang, Yan-Fei' 'Zhou, Yong' 'Zhou, Ying-Ping' _publ_section_title ; 6-Bromo-1,3-benzothiazol-2-amine ; _journal_coeditor_code HB6956 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3016 _journal_volume 68 _journal_year 2012 _space_group_IT_number 33 _symmetry_space_group_name_Hall 'P 2c -2n' _symmetry_space_group_name_H-M 'P n a 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.6268 _cell_length_b 22.4867 _cell_length_c 4.0585 _exptl_crystal_F_000 448.00 _reflns_d_resolution_high 0.8407 _[local]_cod_data_source_file hb6956Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 120208f in Pna2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 150.89 _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, z+1/2' 'x+1/2, -y+1/2, 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 0 0 -4 824.27 480.04 52.44 o 2 0 -4 39.22 3.97 23.63 o 4 0 -4 38.51 4.64 51.94 o 1 1 -4 16.07 88.39 17.63 o 2 1 -4 61.78 49.82 29.70 o 3 1 -4 50.21 192.23 36.62 o 4 1 -4 32.33 90.21 40.46 o 5 1 -4 9.69 -58.71 40.63 o 0 2 -4 34.95 38.06 24.85 o 1 2 -4 33.07 74.89 18.35 o 2 2 -4 34.79 73.91 28.96 o 3 2 -4 77.93 71.75 33.71 o 4 2 -4 7.84 -38.95 36.51 o 5 2 -4 117.66 33.41 115.05 o 1 3 -4 34.71 74.80 17.75 o 2 3 -4 13.05 85.85 30.37 o 3 3 -4 41.48 32.26 30.35 o 4 3 -4 33.34 75.59 54.32 o 5 3 -4 18.68 23.66 42.97 o 0 4 -4 41.82 101.11 35.91 o 1 4 -4 8.15 7.51 18.59 o 2 4 -4 3.16 45.04 28.11 o 3 4 -4 213.87 167.11 36.63 o 4 4 -4 47.06 31.55 34.66 o 5 4 -4 13.41 -64.53 43.02 o 1 5 -4 9.67 6.44 18.78 o 2 5 -4 64.73 129.44 30.09 o 3 5 -4 1.55 56.99 34.93 o 4 5 -4 37.15 63.04 37.51 o 5 5 -4 5.07 -11.17 45.81 o 0 6 -4 118.14 83.63 25.53 o 1 6 -4 29.76 7.79 25.88 o 2 6 -4 27.17 99.04 30.10 o 3 6 -4 38.00 26.82 33.79 o 4 6 -4 31.02 8.49 37.41 o 5 6 -4 6.03 -46.58 41.37 o 1 7 -4 67.93 171.44 97.62 o 2 7 -4 20.44 83.01 29.10 o 3 7 -4 49.27 95.98 35.79 o 4 7 -4 47.41 48.27 58.62 o 5 7 -4 17.68 -23.24 43.25 o 0 8 -4 206.14 168.22 37.55 o 1 8 -4 202.77 159.83 32.03 o 2 8 -4 14.36 35.58 30.83 o 3 8 -4 72.89 135.30 34.15 o 4 8 -4 6.06 3.33 37.58 o 1 9 -4 73.60 140.38 40.17 o 2 9 -4 38.08 46.45 31.97 o 3 9 -4 71.67 183.23 59.65 o 4 9 -4 43.82 -22.31 58.47 o 1 10 -4 14.74 92.85 37.82 o 2 10 -4 3.94 39.12 30.34 o 3 10 -4 18.38 15.15 32.35 o 4 10 -4 147.84 22.19 39.25 o 1 11 -4 53.31 80.17 37.65 o 2 11 -4 32.70 107.49 42.33 o 3 11 -4 22.46 49.03 38.92 o 1 12 -4 98.19 93.59 37.74 o 2 12 -4 20.48 52.39 38.06 o 3 12 -4 13.99 -1.72 43.36 o 1 13 -4 48.50 59.52 36.62 o 2 13 -4 18.00 57.78 42.97 o 2 14 -4 1.82 8.83 42.72 o 2 0 -3 282.65 264.83 49.90 o 4 0 -3 84.01 41.10 42.13 o 6 0 -3 220.91 226.47 64.53 o 8 0 -3 47.06 -51.63 65.90 o 0 1 -3 98.56 211.20 21.74 o 1 1 -3 202.45 235.07 22.75 o 2 1 -3 329.16 336.69 18.50 o 3 1 -3 68.74 117.42 33.67 o 4 1 -3 840.50 753.13 48.99 o 5 1 -3 29.19 86.86 32.73 o 6 1 -3 213.51 133.66 46.89 o 7 1 -3 32.69 -35.41 43.80 o 8 1 -3 4.76 -62.61 41.74 o 1 2 -3 514.71 610.36 33.71 o 2 2 -3 127.39 169.88 34.46 o 3 2 -3 126.77 236.61 24.39 o 4 2 -3 4.26 91.40 26.29 o 5 2 -3 75.08 80.05 32.67 o 6 2 -3 10.71 71.23 41.04 o 7 2 -3 19.86 -37.35 39.87 o 8 2 -3 7.85 -61.79 41.20 o 0 3 -3 232.57 277.17 23.17 o 1 3 -3 921.29 684.19 26.60 o 2 3 -3 324.29 291.94 20.05 o 3 3 -3 21.36 85.23 26.28 o 4 3 -3 46.53 79.47 20.41 o 5 3 -3 58.68 -17.23 22.84 o 6 3 -3 51.37 -35.92 35.94 o 7 3 -3 168.23 155.70 48.70 o 1 4 -3 11.40 32.84 12.65 o 2 4 -3 244.34 468.60 37.59 o 3 4 -3 351.30 431.40 26.50 o 4 4 -3 56.42 128.12 23.38 o 5 4 -3 37.01 65.25 27.78 o 6 4 -3 40.57 10.14 38.48 o 7 4 -3 53.93 -31.59 41.26 o 0 5 -3 139.46 84.42 27.17 o 1 5 -3 462.52 435.90 24.52 o 3 5 -3 329.76 326.31 24.23 o 4 5 -3 283.25 288.40 26.24 o 5 5 -3 110.20 57.53 25.42 o 6 5 -3 26.30 27.71 30.59 o 7 5 -3 134.34 95.29 46.72 o 1 6 -3 20.61 109.56 21.18 o 2 6 -3 579.22 705.06 38.69 o 3 6 -3 73.96 40.58 19.04 o 4 6 -3 35.68 76.33 21.36 o 5 6 -3 0.50 27.25 23.70 o 6 6 -3 15.54 3.10 30.01 o 7 6 -3 37.85 48.18 31.96 o 0 7 -3 43.90 72.20 28.06 o 1 7 -3 91.04 167.21 16.92 o 2 7 -3 240.57 276.50 36.98 o 3 7 -3 692.90 521.76 56.85 o 4 7 -3 393.50 389.27 29.77 o 5 7 -3 335.78 217.21 28.58 o 6 7 -3 65.71 61.01 39.55 o 7 7 -3 3.90 -23.13 33.09 o 1 8 -3 108.97 171.80 25.20 o 2 8 -3 19.17 46.11 29.03 o 3 8 -3 275.84 378.50 26.70 o 4 8 -3 59.57 104.22 24.43 o 5 8 -3 14.85 35.19 25.58 o 6 8 -3 17.49 24.71 28.59 o 7 8 -3 106.33 69.07 34.15 o 0 9 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14.80 o 6 1 -2 1.63 23.43 17.36 o 7 1 -2 29.01 8.56 23.91 o 8 1 -2 7.43 -46.22 35.98 o 9 1 -2 11.60 -56.97 50.91 o 0 2 -2 1802.75 2196.70 320.61 o 1 2 -2 1498.13 1812.29 85.00 o 2 2 -2 3793.98 4203.22 100.65 o 3 2 -2 1401.47 1410.31 41.38 o 4 2 -2 532.67 543.07 22.23 o 5 2 -2 1578.17 1397.59 57.24 o 6 2 -2 38.18 24.19 21.09 o 7 2 -2 5.17 28.28 25.23 o 8 2 -2 414.62 311.45 35.45 o 9 2 -2 20.41 -76.11 50.74 o 1 3 -2 817.16 906.09 27.62 o 2 3 -2 167.30 87.42 8.82 o 3 3 -2 688.14 521.99 24.35 o 4 3 -2 33.19 34.23 10.46 o 5 3 -2 160.26 182.47 21.56 o 6 3 -2 7.72 13.80 20.86 o 7 3 -2 178.98 231.18 28.46 o 8 3 -2 15.85 -41.58 27.72 o 9 3 -2 1.48 -65.08 43.39 o 0 4 -2 132.26 172.16 35.81 o 1 4 -2 701.69 630.52 25.08 o 2 4 -2 433.22 392.93 18.89 o 3 4 -2 2383.10 2283.87 130.44 o 4 4 -2 648.54 616.12 38.44 o 5 4 -2 2682.85 2380.43 102.93 o 6 4 -2 48.43 30.47 21.89 o 7 4 -2 338.75 300.77 57.56 o 8 4 -2 8.42 -42.50 28.34 o 9 4 -2 28.37 -57.72 39.49 o 1 5 -2 93.90 86.65 14.52 o 2 5 -2 2599.94 2440.84 78.32 o 3 5 -2 49.55 118.79 13.19 o 4 5 -2 10.67 52.48 15.43 o 5 5 -2 153.75 213.22 22.98 o 6 5 -2 225.93 138.35 24.58 o 7 5 -2 67.33 64.73 25.28 o 8 5 -2 22.20 27.41 34.37 o 9 5 -2 18.07 -53.41 53.54 o 0 6 -2 695.01 631.38 44.54 o 1 6 -2 3177.98 3208.99 84.87 o 2 6 -2 1878.29 2183.56 61.64 o 3 6 -2 1040.93 1049.10 41.01 o 4 6 -2 6.49 30.14 15.76 o 5 6 -2 291.21 311.14 24.11 o 6 6 -2 46.64 55.39 21.16 o 7 6 -2 335.48 291.16 30.94 o 8 6 -2 463.85 394.28 42.81 o 9 6 -2 177.34 58.43 40.38 o 2 7 -2 51.89 105.91 10.16 o 3 7 -2 610.78 612.89 28.41 o 4 7 -2 20.88 45.49 17.56 o 5 7 -2 37.36 26.89 17.69 o 6 7 -2 113.77 63.55 22.35 o 7 7 -2 58.09 63.58 28.29 o 8 7 -2 5.74 -28.02 43.08 o 0 8 -2 2053.28 2031.71 104.28 o 1 8 -2 1469.80 1559.97 99.92 o 2 8 -2 955.08 910.83 28.89 o 3 8 -2 13.39 34.23 14.61 o 4 8 -2 822.91 777.63 53.88 o 5 8 -2 0.20 3.15 19.36 o 6 8 -2 782.65 757.40 39.92 o 7 8 -2 205.67 187.43 42.28 o 8 8 -2 140.14 59.15 34.01 o 1 9 -2 362.31 421.49 21.38 o 2 9 -2 120.03 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169.80 o 3 1 -1 372.58 356.89 14.20 o 4 1 -1 8627.56 8375.42 219.72 o 5 1 -1 76.94 137.11 15.17 o 6 1 -1 2403.12 2236.42 77.44 o 7 1 -1 133.60 111.51 21.09 o 8 1 -1 248.53 130.74 28.24 o 9 1 -1 236.05 142.99 41.72 o 10 1 -1 110.23 61.95 40.87 o 1 2 -1 8879.22 8787.08 225.06 o 3 2 -1 340.53 349.56 14.54 o 4 2 -1 16.93 66.77 15.96 o 5 2 -1 441.95 536.28 24.49 o 6 2 -1 373.46 388.29 41.09 o 7 2 -1 84.25 -2.37 19.97 o 8 2 -1 62.11 13.57 25.96 o 9 2 -1 1.19 -55.31 55.04 o 10 2 -1 1.27 -84.32 56.21 o 0 3 -1 5419.66 3917.29 315.64 o 1 3 -1 18660.54 20580.79 526.67 o 2 3 -1 2984.97 2848.28 75.55 o 3 3 -1 652.61 592.58 20.21 o 4 3 -1 734.23 741.04 27.31 o 5 3 -1 1317.83 1257.40 39.88 o 6 3 -1 578.56 568.92 27.14 o 7 3 -1 1094.38 1004.86 45.74 o 8 3 -1 289.53 277.36 34.46 o 9 3 -1 568.69 407.96 67.81 o 1 4 -1 1466.55 1001.07 55.13 o 2 4 -1 380.13 259.78 10.88 o 3 4 -1 838.10 972.74 40.57 o 4 4 -1 514.33 338.85 17.19 o 5 4 -1 87.00 110.45 14.96 o 6 4 -1 197.00 235.07 19.70 o 7 4 -1 328.77 340.81 26.50 o 8 4 -1 0.27 -36.56 26.31 o 9 4 -1 175.06 18.35 55.04 o 0 5 -1 686.85 1133.10 259.47 o 1 5 -1 10058.28 10204.51 304.81 o 2 5 -1 230.60 132.76 9.92 o 3 5 -1 6149.30 5975.11 157.06 o 4 5 -1 1033.14 948.72 36.95 o 5 5 -1 1784.88 1674.57 50.57 o 6 5 -1 271.55 302.57 21.38 o 7 5 -1 1399.24 1181.81 68.17 o 8 5 -1 109.54 70.25 48.11 o 9 5 -1 376.49 365.70 43.32 o 1 6 -1 19.81 44.97 6.77 o 2 6 -1 1155.37 933.03 42.75 o 4 6 -1 33.41 36.21 9.85 o 5 6 -1 222.53 113.49 16.47 o 6 6 -1 531.39 526.60 26.20 o 7 6 -1 261.00 203.74 26.23 o 8 6 -1 23.41 43.64 31.39 o 9 6 -1 21.23 -45.92 39.11 o 0 7 -1 1631.90 1288.29 267.92 o 1 7 -1 746.39 552.95 22.12 o 2 7 -1 2378.51 2711.59 104.11 o 3 7 -1 5611.10 5223.83 152.13 o 4 7 -1 3158.75 2814.54 77.56 o 5 7 -1 2125.24 2027.31 58.99 o 6 7 -1 1044.88 985.07 36.96 o 7 7 -1 294.50 316.85 53.50 o 8 7 -1 95.47 52.91 32.10 o 9 7 -1 66.54 72.28 37.79 o 1 8 -1 174.50 64.18 8.63 o 2 8 -1 1.79 21.76 5.43 o 3 8 -1 426.82 325.26 15.45 o 5 8 -1 345.90 364.73 19.47 o 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198.70 150.43 15.22 o 3 5 1 6319.12 7570.56 1368.37 o 4 5 1 1052.67 1168.45 109.01 o 5 5 1 1741.09 2078.58 158.37 o 6 5 1 290.88 327.33 23.96 o 7 5 1 1345.05 1327.78 88.57 o 8 5 1 108.40 96.49 35.29 o 9 5 1 362.27 445.84 72.79 o 1 6 1 17.57 27.56 6.29 o 2 6 1 1162.80 987.25 104.52 o 3 6 1 335.59 59.58 37.73 o 4 6 1 30.96 43.88 13.54 o 5 6 1 182.68 173.50 18.11 o 6 6 1 539.56 572.56 31.36 o 7 6 1 269.48 359.29 137.43 o 8 6 1 24.68 126.29 54.10 o 9 6 1 24.92 26.73 61.95 o 1 7 1 526.05 564.81 24.58 o 2 7 1 2241.33 2792.05 192.71 o 3 7 1 5782.86 5823.52 403.83 o 4 7 1 3060.98 3515.44 698.53 o 5 7 1 2073.08 2557.66 204.73 o 6 7 1 1049.94 1206.14 95.91 o 7 7 1 340.20 428.90 58.37 o 8 7 1 77.76 157.93 52.44 o 9 7 1 74.75 108.24 57.22 o 1 8 1 176.28 67.82 6.35 o 2 8 1 1.60 32.10 7.39 o 3 8 1 442.36 372.57 20.78 o 5 8 1 362.65 523.85 50.57 o 6 8 1 8.73 57.46 20.34 o 7 8 1 672.09 769.42 61.05 o 8 8 1 17.56 36.89 35.93 o 9 8 1 11.10 1.11 35.52 o 0 9 1 7774.60 8224.20 590.63 o 2 9 1 6848.19 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716.63 38.69 o 1 13 1 1176.89 1068.89 37.61 o 2 13 1 493.82 351.34 15.61 o 3 13 1 3790.12 3594.49 115.92 o 4 13 1 63.16 99.01 23.81 o 5 13 1 1977.36 1898.29 86.20 o 6 13 1 101.60 159.96 21.68 o 7 13 1 359.87 532.89 45.65 o 8 13 1 88.62 149.83 50.82 o 1 14 1 498.51 444.60 17.12 o 2 14 1 6.12 13.79 8.80 o 3 14 1 236.69 197.91 13.15 o 5 14 1 182.42 123.75 21.72 o 6 14 1 99.81 116.72 21.29 o 7 14 1 165.77 171.00 25.83 o 8 14 1 41.44 100.68 33.31 o 0 15 1 1000.19 1076.03 86.81 o 1 15 1 813.01 858.26 38.96 o 2 15 1 194.17 208.77 18.27 o 3 15 1 3799.38 3795.96 96.83 o 4 15 1 38.60 42.83 14.73 o 5 15 1 868.14 858.28 86.89 o 6 15 1 34.78 91.25 21.28 o 7 15 1 275.98 284.69 27.69 o 8 15 1 130.71 192.25 56.67 o 1 16 1 40.81 93.57 10.25 o 2 16 1 270.08 280.94 14.72 o 3 16 1 118.06 25.66 11.55 o 4 16 1 112.13 55.30 15.35 o 5 16 1 129.23 37.57 20.96 o 6 16 1 253.65 328.79 32.10 o 7 16 1 96.28 146.24 48.86 o 0 17 1 1841.12 1828.79 105.31 o 1 17 1 1356.21 1430.87 62.15 o 2 17 1 1414.99 1293.26 37.59 o 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35.94 18.39 27.71 o 4 2 4 11.09 27.76 48.43 o 5 2 4 114.41 146.96 49.68 o 1 3 4 33.65 49.79 33.85 o 2 3 4 13.31 47.09 33.08 o 4 3 4 31.77 -10.82 73.97 o 5 3 4 20.14 22.64 49.85 o 0 4 4 45.43 52.97 38.14 o 1 4 4 1.83 -5.05 32.30 o 2 4 4 1.99 35.83 33.35 o 4 4 4 45.08 0.52 81.30 o 5 4 4 17.49 29.48 45.50 o 1 5 4 9.36 -15.70 33.08 o 2 5 4 64.86 140.04 39.93 o 3 5 4 1.23 -23.33 66.67 o 5 5 4 6.26 92.09 77.55 o 0 6 4 133.66 19.25 38.01 o 1 6 4 29.89 -28.47 33.75 o 2 6 4 27.98 58.63 110.11 o 3 6 4 45.75 -4.06 64.32 o 5 6 4 6.32 140.02 88.19 o 1 7 4 67.58 168.74 45.40 o 2 7 4 20.97 99.50 72.31 o 3 7 4 46.07 101.81 35.54 o 4 7 4 48.04 66.29 42.87 o 5 7 4 16.97 143.35 87.36 o 0 8 4 201.96 427.01 1031.42 o 1 8 4 205.60 169.75 137.65 o 2 8 4 7.88 46.71 62.39 o 3 8 4 81.55 216.97 76.26 o 4 8 4 2.08 -49.03 40.22 o 1 9 4 71.92 228.99 93.01 o 2 9 4 38.16 17.85 36.32 o 3 9 4 72.31 146.81 93.44 o 4 9 4 45.36 -2.70 38.55 o 0 10 4 48.26 -0.22 33.64 o 1 10 4 14.77 42.30 24.45 o 2 10 4 7.75 -14.89 31.87 o 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