#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2216119.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_2216119_Fobs loop_ _publ_author_name 'Saeed, Aamer' 'Rafique, Hummera' 'Bolte, Michael' _publ_section_title ; 6-Methylbenzo[d]thiazol-2-amine ; _journal_coeditor_code SJ2362 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4247 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 93.167 _cell_angle_beta 97.233 _cell_angle_gamma 96.592 _cell_length_a 5.8174 _cell_length_b 9.1150 _cell_length_c 15.0897 _exptl_crystal_F_000 344.00 _reflns_d_resolution_high 0.8011 _[local]_cod_data_source_file sj2362Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sa9 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 88.91 _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' 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 0 107.21 84.46 3.63 o 2 0 0 1063.87 967.56 19.64 o 3 0 0 0.73 0.75 0.76 o 4 0 0 570.86 560.64 21.55 o 5 0 0 122.48 117.38 3.74 o 6 0 0 39.10 39.07 1.39 o 7 0 0 162.92 161.03 3.30 o -7 1 0 10.95 10.85 0.91 o -6 1 0 121.47 120.00 1.94 o -5 1 0 135.12 126.51 2.61 o -4 1 0 360.27 302.96 8.81 o -3 1 0 1331.63 1419.80 24.67 o -2 1 0 31.28 35.85 3.27 o -1 1 0 3572.44 3735.95 94.13 o 1 1 0 9.28 12.58 1.18 o 2 1 0 23.87 21.85 0.88 o 3 1 0 2546.52 2420.66 49.51 o 4 1 0 133.41 146.97 4.01 o 5 1 0 141.53 139.36 4.46 o 6 1 0 4.12 3.73 0.95 o 7 1 0 99.23 100.43 1.70 o -7 2 0 6.05 6.61 1.26 o -6 2 0 2.12 1.15 0.89 o -5 2 0 5.40 7.37 1.52 o -4 2 0 14.19 19.11 1.23 o -3 2 0 5.22 5.39 1.00 o -2 2 0 540.42 540.44 8.52 o -1 2 0 448.78 473.51 7.24 o 0 2 0 185.16 190.86 3.07 o 1 2 0 981.70 974.13 37.54 o 2 2 0 644.58 665.32 13.27 o 3 2 0 124.60 112.34 2.95 o 4 2 0 10.28 11.68 1.05 o 5 2 0 3.13 11.13 1.90 o 6 2 0 1.62 2.79 0.91 o -7 3 0 277.82 283.49 1.88 o -6 3 0 13.92 12.47 1.08 o -5 3 0 24.02 24.41 2.98 o -4 3 0 291.63 319.38 2.23 o -3 3 0 509.43 544.37 13.88 o -2 3 0 294.37 284.59 2.77 o -1 3 0 16.40 18.98 2.05 o 0 3 0 425.63 437.00 5.59 o 1 3 0 2.70 -1.68 1.68 o 2 3 0 282.87 283.44 5.21 o 3 3 0 7.13 6.76 0.85 o 4 3 0 61.49 62.98 5.45 o 5 3 0 82.33 81.97 2.80 o 6 3 0 55.84 57.48 2.14 o -6 4 0 78.22 88.63 1.78 o -5 4 0 0.05 0.38 1.07 o -4 4 0 1763.18 1832.37 8.61 o -3 4 0 61.02 50.33 1.96 o -2 4 0 710.72 700.82 4.53 o -1 4 0 888.57 906.40 5.48 o 0 4 0 276.49 289.99 3.71 o 1 4 0 819.69 822.84 40.19 o 2 4 0 423.40 447.07 23.71 o 3 4 0 878.00 875.25 32.30 o 4 4 0 282.78 290.98 11.22 o 5 4 0 66.61 73.56 4.71 o 6 4 0 7.99 10.38 1.19 o -6 5 0 107.37 109.39 1.40 o -5 5 0 436.00 456.89 5.70 o -4 5 0 141.16 150.19 3.91 o -3 5 0 268.03 281.69 4.73 o -2 5 0 21.90 26.05 1.91 o -1 5 0 700.58 757.89 8.34 o 0 5 0 454.74 467.88 12.94 o 1 5 0 1718.77 1863.06 92.94 o 2 5 0 37.81 38.86 1.37 o 3 5 0 358.54 373.43 11.03 o 4 5 0 45.58 50.63 1.33 o 5 5 0 123.89 132.59 7.00 o -6 6 0 11.52 15.24 1.06 o -5 6 0 3.04 2.96 1.06 o -4 6 0 0.05 -0.23 0.91 o -3 6 0 64.50 64.67 1.69 o -2 6 0 14.99 18.35 1.53 o -1 6 0 156.67 170.33 1.97 o 0 6 0 140.52 144.48 3.35 o 1 6 0 241.63 266.60 2.48 o 2 6 0 0.06 6.04 2.71 o 3 6 0 66.01 63.24 2.54 o 4 6 0 0.21 1.20 1.00 o 5 6 0 6.18 8.59 1.18 o -6 7 0 51.32 51.53 1.26 o -5 7 0 13.04 15.00 1.79 o -4 7 0 172.00 185.88 2.92 o -3 7 0 720.38 770.87 19.49 o -2 7 0 53.11 52.77 1.64 o -1 7 0 349.31 360.92 2.97 o 0 7 0 31.45 27.67 1.61 o 1 7 0 186.09 184.21 13.19 o 2 7 0 10.76 10.26 1.27 o 3 7 0 1.96 2.35 1.11 o 4 7 0 2.83 4.08 1.03 o 5 7 0 0.47 1.08 0.98 o -5 8 0 359.39 347.33 3.55 o -4 8 0 3.92 5.25 1.01 o -3 8 0 2.81 2.88 1.43 o -2 8 0 67.62 66.74 2.24 o -1 8 0 446.26 446.86 7.88 o 0 8 0 81.32 81.24 3.20 o 1 8 0 71.03 73.94 6.33 o 2 8 0 55.23 58.09 3.50 o 3 8 0 208.63 216.89 9.27 o 4 8 0 39.67 39.46 1.23 o -5 9 0 60.60 56.82 2.68 o -4 9 0 53.58 54.98 2.28 o -3 9 0 7.72 7.74 1.59 o -2 9 0 422.87 418.45 10.58 o -1 9 0 58.78 55.00 1.62 o 0 9 0 1.16 -0.66 1.47 o 1 9 0 138.83 128.69 2.35 o 2 9 0 161.62 161.57 4.01 o 3 9 0 5.20 4.97 1.10 o -4 10 0 17.31 16.55 1.19 o -3 10 0 7.27 5.84 1.66 o -2 10 0 122.82 113.72 4.59 o -1 10 0 52.05 49.80 2.25 o 0 10 0 6.08 6.81 1.42 o 1 10 0 7.63 6.09 1.44 o 2 10 0 7.24 7.29 1.29 o -2 11 0 8.98 7.42 1.57 o -1 11 0 51.88 50.39 1.63 o 0 11 0 33.85 35.99 1.66 o -1 -11 1 12.47 11.10 2.12 o 0 -11 1 83.33 78.29 3.33 o 1 -11 1 113.82 111.81 2.52 o 2 -11 1 42.45 43.81 3.11 o -2 -10 1 2.83 6.50 1.27 o -1 -10 1 0.13 -1.44 1.44 o 0 -10 1 235.04 226.52 6.45 o 1 -10 1 76.15 71.52 3.24 o 2 -10 1 2.94 5.10 1.47 o 3 -10 1 4.09 5.96 1.44 o 4 -10 1 195.50 187.33 3.17 o -3 -9 1 10.08 11.49 1.28 o -2 -9 1 2.06 2.91 1.34 o -1 -9 1 0.06 1.75 1.49 o 0 -9 1 121.24 128.37 2.48 o 1 -9 1 0.55 2.69 2.12 o 2 -9 1 182.90 193.07 2.12 o 3 -9 1 18.84 21.59 1.52 o 4 -9 1 1.32 0.30 1.10 o -4 -8 1 10.13 9.03 0.98 o -3 -8 1 100.39 104.73 4.13 o -2 -8 1 0.89 2.07 1.21 o -1 -8 1 12.01 13.15 1.55 o 0 -8 1 20.71 22.77 2.66 o 1 -8 1 31.05 30.68 1.79 o 2 -8 1 4.63 4.70 1.77 o 3 -8 1 30.64 33.39 1.52 o 4 -8 1 2.42 4.08 1.06 o 5 -8 1 51.19 50.60 1.14 o -5 -7 1 34.30 35.39 2.62 o -4 -7 1 75.52 78.24 4.55 o -3 -7 1 34.57 35.68 3.05 o -2 -7 1 261.44 271.33 9.80 o -1 -7 1 0.42 0.51 1.49 o 0 -7 1 714.94 727.19 18.19 o 1 -7 1 0.41 -1.41 2.92 o 2 -7 1 111.57 112.71 2.61 o 3 -7 1 0.03 1.49 1.34 o 4 -7 1 611.04 634.04 11.44 o 5 -7 1 62.38 60.23 1.78 o 6 -7 1 307.82 293.89 6.40 o -5 -6 1 10.17 10.32 1.02 o -4 -6 1 149.53 155.03 4.90 o -3 -6 1 171.44 176.33 6.69 o -2 -6 1 121.55 110.00 4.12 o -1 -6 1 456.12 504.00 14.14 o 0 -6 1 263.50 290.73 14.00 o 1 -6 1 803.73 801.25 11.07 o 2 -6 1 9.79 8.93 1.48 o 3 -6 1 1816.03 1765.28 87.05 o 4 -6 1 29.77 28.72 0.99 o 5 -6 1 157.26 163.00 2.75 o 6 -6 1 1.23 3.43 1.14 o -6 -5 1 8.78 9.39 1.23 o -5 -5 1 13.60 13.74 1.24 o -4 -5 1 7.33 8.56 0.99 o -3 -5 1 125.38 126.08 4.47 o -2 -5 1 38.43 44.75 1.76 o -1 -5 1 163.85 191.39 6.84 o 0 -5 1 1.40 5.18 3.04 o 1 -5 1 145.70 151.08 2.07 o 2 -5 1 24.77 25.74 1.50 o 3 -5 1 11.61 11.25 1.43 o 4 -5 1 6.19 6.71 0.92 o 5 -5 1 9.75 13.16 1.05 o 6 -5 1 124.65 126.51 1.79 o -6 -4 1 12.77 14.04 2.02 o -5 -4 1 11.94 11.74 1.17 o -4 -4 1 0.07 0.26 1.05 o -3 -4 1 9.95 12.91 1.05 o -2 -4 1 16.67 16.05 1.51 o -1 -4 1 45.76 67.56 2.45 o 0 -4 1 91.19 89.69 1.90 o 1 -4 1 137.58 150.33 3.20 o 2 -4 1 187.66 196.11 3.27 o 3 -4 1 258.86 281.89 4.69 o 4 -4 1 281.20 275.63 5.17 o 5 -4 1 101.76 88.43 1.66 o 6 -4 1 59.94 64.84 1.25 o -6 -3 1 124.73 130.16 5.01 o -5 -3 1 11.56 12.27 0.96 o -4 -3 1 2021.53 1999.83 119.56 o -3 -3 1 0.33 1.44 0.99 o -2 -3 1 402.08 370.42 9.17 o -1 -3 1 303.35 358.03 8.28 o 0 -3 1 218.03 219.16 2.86 o 1 -3 1 30.88 27.21 1.73 o 2 -3 1 282.68 282.10 2.65 o 3 -3 1 1751.27 1777.51 34.61 o 4 -3 1 167.97 172.26 3.24 o 5 -3 1 294.74 293.68 8.17 o 6 -3 1 37.20 37.94 1.20 o 7 -3 1 295.14 273.29 6.33 o -6 -2 1 84.15 81.52 3.81 o -5 -2 1 935.31 946.63 40.56 o -4 -2 1 527.05 513.31 14.59 o -3 -2 1 128.14 127.21 2.05 o -2 -2 1 618.68 619.70 9.58 o 0 -2 1 1683.81 1763.35 32.68 o 1 -2 1 249.14 261.86 9.95 o 2 -2 1 980.85 1027.27 53.07 o 3 -2 1 1211.85 1298.84 21.79 o 4 -2 1 121.38 108.29 1.69 o 5 -2 1 97.38 111.80 1.36 o 6 -2 1 331.45 318.12 6.01 o 7 -2 1 63.80 56.68 1.71 o -7 -1 1 116.90 116.32 2.52 o -6 -1 1 26.49 25.98 1.05 o -5 -1 1 414.18 397.22 17.16 o -4 -1 1 6.55 12.79 0.76 o -3 -1 1 520.05 547.41 22.07 o -2 -1 1 31.38 36.14 0.96 o -1 -1 1 607.16 587.33 20.53 o 1 -1 1 11.53 12.40 1.97 o 2 -1 1 7904.31 8150.98 73.04 o 3 -1 1 0.48 10.29 3.29 o 4 -1 1 9.76 7.46 0.98 o 5 -1 1 6.54 12.43 1.08 o 6 -1 1 0.02 0.41 0.85 o 7 -1 1 10.89 10.67 0.91 o -7 0 1 0.82 1.08 1.02 o -6 0 1 4.77 6.37 0.76 o -5 0 1 122.52 125.91 7.10 o -4 0 1 221.27 218.91 5.27 o -3 0 1 16.15 24.07 1.39 o -2 0 1 40.02 33.68 0.99 o -1 0 1 1863.03 1694.62 56.45 o 1 0 1 7075.50 6931.08 35.88 o 2 0 1 0.94 1.54 0.96 o 3 0 1 324.14 314.58 13.02 o 4 0 1 1.46 -0.41 0.85 o 5 0 1 189.20 185.98 5.21 o 6 0 1 5.10 5.88 0.91 o 7 0 1 4.50 5.46 1.48 o -7 1 1 44.71 45.83 1.25 o -6 1 1 0.13 1.65 1.83 o -5 1 1 632.31 626.32 18.44 o -4 1 1 390.31 422.59 7.78 o -3 1 1 600.74 521.75 6.72 o -2 1 1 308.53 299.22 3.49 o -1 1 1 390.69 327.72 5.83 o 1 1 1 87.14 64.84 1.38 o 2 1 1 22.88 18.68 0.93 o 3 1 1 107.98 108.87 3.62 o 4 1 1 1178.51 1161.17 35.75 o 5 1 1 235.50 231.04 5.74 o 6 1 1 3.22 2.93 0.88 o -7 2 1 50.63 50.69 1.12 o -6 2 1 29.87 36.09 0.98 o -5 2 1 883.03 831.23 32.68 o -4 2 1 155.87 154.94 1.57 o -3 2 1 890.51 832.34 20.74 o -2 2 1 979.79 1030.50 22.11 o -1 2 1 1926.86 1966.12 17.92 o 0 2 1 160.76 172.14 3.01 o 1 2 1 187.96 163.18 5.46 o 3 2 1 97.86 117.19 3.30 o 4 2 1 459.28 425.53 10.91 o 5 2 1 3.03 4.62 0.89 o 6 2 1 69.22 72.51 4.11 o -7 3 1 100.01 96.88 2.66 o -6 3 1 133.76 133.04 1.41 o -5 3 1 72.77 81.06 1.45 o -4 3 1 385.73 432.67 6.64 o -3 3 1 240.15 281.90 2.39 o -2 3 1 18.75 23.97 1.27 o -1 3 1 112.78 141.06 11.42 o 0 3 1 158.56 151.42 2.45 o 1 3 1 112.25 116.52 3.14 o 2 3 1 28.22 29.32 1.07 o 3 3 1 157.40 143.37 4.28 o 4 3 1 678.47 698.66 18.86 o 5 3 1 39.21 36.34 1.16 o 6 3 1 20.32 23.83 1.22 o -7 4 1 148.63 147.66 3.15 o -6 4 1 15.74 17.14 1.11 o -5 4 1 5.93 7.41 1.09 o -4 4 1 86.65 81.77 1.42 o -3 4 1 891.75 949.42 9.61 o -2 4 1 487.09 511.16 3.78 o -1 4 1 25.34 37.65 1.68 o 0 4 1 179.18 162.81 2.23 o 1 4 1 128.93 159.55 9.55 o 2 4 1 8.45 9.02 1.53 o 3 4 1 202.47 198.88 8.50 o 4 4 1 525.55 566.59 16.62 o 5 4 1 34.57 37.19 1.21 o 6 4 1 99.91 97.14 5.69 o -6 5 1 32.74 30.89 1.12 o -5 5 1 184.62 186.78 2.97 o -4 5 1 1543.88 1582.20 37.12 o -3 5 1 128.78 129.55 1.69 o -2 5 1 521.39 531.03 10.20 o -1 5 1 153.21 150.60 5.49 o 0 5 1 448.37 442.25 10.02 o 1 5 1 6.21 8.52 1.49 o 2 5 1 36.32 29.86 1.54 o 3 5 1 292.77 301.73 13.17 o 4 5 1 416.50 436.09 18.28 o 5 5 1 1.16 2.47 1.17 o -6 6 1 199.30 196.31 1.76 o -5 6 1 61.88 62.76 1.23 o -4 6 1 96.86 100.80 2.02 o -3 6 1 70.20 66.75 1.96 o -2 6 1 288.01 301.10 6.87 o -1 6 1 440.46 464.42 3.13 o 0 6 1 17.77 14.17 1.47 o 1 6 1 361.80 350.11 4.77 o 2 6 1 200.41 207.20 6.08 o 3 6 1 181.87 177.66 4.98 o 4 6 1 7.27 12.08 1.93 o 5 6 1 29.88 29.99 1.48 o -6 7 1 17.64 18.95 1.13 o -5 7 1 154.88 151.86 5.44 o -4 7 1 31.96 33.46 1.45 o -3 7 1 60.59 60.45 2.11 o -2 7 1 12.83 14.75 3.42 o -1 7 1 2.34 5.81 2.08 o 0 7 1 364.77 401.84 21.99 o 1 7 1 21.41 20.38 1.56 o 2 7 1 0.87 1.17 1.15 o 3 7 1 28.77 29.51 1.40 o 4 7 1 135.35 132.39 4.73 o -5 8 1 18.22 18.92 0.98 o -4 8 1 155.33 158.76 1.73 o -3 8 1 3.19 4.01 1.06 o -2 8 1 109.28 117.75 2.54 o -1 8 1 53.67 49.03 1.62 o 0 8 1 65.34 74.55 6.76 o 1 8 1 11.42 12.83 1.91 o 2 8 1 36.92 37.03 2.21 o 3 8 1 20.38 22.10 1.11 o 4 8 1 86.81 81.45 3.50 o -5 9 1 54.31 53.56 1.63 o -4 9 1 486.44 464.46 9.58 o -3 9 1 27.74 26.06 2.15 o -2 9 1 187.22 192.92 4.61 o -1 9 1 124.30 126.78 3.66 o 0 9 1 95.87 100.43 1.97 o 1 9 1 0.06 -0.34 1.50 o 2 9 1 147.34 144.02 6.22 o 3 9 1 104.51 98.15 3.38 o -4 10 1 46.79 41.53 1.71 o -3 10 1 54.56 56.60 3.73 o -2 10 1 83.00 84.19 5.51 o -1 10 1 267.96 264.52 8.65 o 0 10 1 3.68 4.36 1.40 o 1 10 1 102.66 108.55 4.52 o 2 10 1 43.11 41.95 2.91 o -2 11 1 0.48 -0.44 1.50 o -1 11 1 55.01 57.17 1.63 o 0 11 1 32.45 35.02 3.14 o 0 -11 2 21.52 19.82 1.58 o 1 -11 2 27.64 23.00 3.02 o 2 -11 2 9.70 9.35 2.96 o -2 -10 2 0.57 3.95 1.24 o -1 -10 2 15.05 17.65 1.54 o 0 -10 2 40.08 40.71 1.54 o 1 -10 2 327.21 319.89 17.06 o 2 -10 2 3.10 1.50 1.48 o 3 -10 2 2.38 4.49 1.68 o 4 -10 2 0.74 6.07 1.95 o -3 -9 2 90.62 90.67 4.57 o -2 -9 2 9.38 11.57 1.36 o -1 -9 2 419.18 402.85 2.98 o 0 -9 2 3.53 2.02 1.65 o 1 -9 2 254.05 264.22 9.23 o 2 -9 2 64.03 71.52 1.65 o 3 -9 2 240.20 251.38 3.23 o 4 -9 2 126.80 125.61 1.59 o -4 -8 2 7.67 6.88 1.07 o -3 -8 2 63.25 64.00 3.64 o -2 -8 2 28.92 30.69 1.28 o -1 -8 2 18.14 20.44 1.48 o 0 -8 2 350.91 342.84 2.67 o 1 -8 2 13.76 15.58 1.70 o 2 -8 2 298.08 325.30 5.32 o 3 -8 2 282.64 289.45 2.43 o 4 -8 2 51.74 55.33 1.24 o 5 -8 2 142.07 128.58 3.18 o -5 -7 2 39.48 44.96 2.06 o -4 -7 2 9.04 8.01 1.04 o -3 -7 2 6.04 6.83 1.07 o -2 -7 2 8.24 8.28 1.28 o -1 -7 2 0.89 3.48 2.77 o 0 -7 2 6.97 4.94 1.62 o 1 -7 2 158.19 165.12 2.33 o 2 -7 2 478.95 502.17 3.23 o 3 -7 2 137.35 147.33 5.55 o 4 -7 2 92.28 95.28 1.93 o 5 -7 2 142.62 150.31 2.44 o 6 -7 2 63.30 65.16 1.62 o -5 -6 2 8.38 11.19 1.12 o -4 -6 2 9.59 9.08 1.05 o -3 -6 2 186.93 192.73 4.34 o -2 -6 2 7.99 6.85 1.26 o -1 -6 2 135.27 134.08 3.56 o 0 -6 2 11.92 16.78 1.61 o 1 -6 2 761.38 819.31 4.53 o 2 -6 2 75.75 65.98 1.92 o 3 -6 2 386.53 397.81 17.58 o 4 -6 2 569.27 565.02 12.66 o 5 -6 2 194.27 205.98 1.76 o 6 -6 2 74.56 81.95 1.51 o -6 -5 2 2.55 1.85 1.21 o -5 -5 2 179.42 188.34 12.64 o -4 -5 2 63.19 63.92 2.79 o -3 -5 2 71.32 67.07 2.25 o -2 -5 2 95.25 85.06 2.77 o -1 -5 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