#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:42:55 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181280 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/58/2235848.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_2235848_Fobs loop_ _publ_author_name 'Babar, Ayesha' 'Munawar, Munawar Ali' 'Tahir, M. Nawaz' 'Khan, Ather Farooq' 'Tariq, Muhammad Ilyas' _publ_section_title ; N-(2,4,6-Trimethylphenyl)-1,3-thiazol-2-amine ; _journal_coeditor_code HB6896 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2441 _journal_volume 68 _journal_year 2012 _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 118.736 _cell_angle_gamma 90.000 _cell_length_a 14.2766 _cell_length_b 7.0676 _cell_length_c 13.8598 _exptl_crystal_F_000 464.00 _reflns_d_resolution_high 0.7751 _cod_data_source_file hb6896Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 828 in P2(1)/c WHITE ROD' _shelx_refln_list_code 4 _shelx_f_calc_maximum 133.14 _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 2828.69 2643.07 34.60 o 2 0 0 6414.48 5849.25 88.41 o 3 0 0 2878.23 2813.68 42.48 o 4 0 0 427.35 443.37 6.28 o 5 0 0 998.70 943.52 12.80 o 6 0 0 148.15 167.34 5.97 o 7 0 0 572.08 532.54 11.09 o 8 0 0 514.54 549.59 11.64 o 9 0 0 241.85 244.16 7.73 o 10 0 0 56.83 53.97 2.64 o 11 0 0 612.39 606.32 13.41 o 12 0 0 466.48 442.15 10.62 o 13 0 0 19.69 21.99 2.20 o 14 0 0 40.69 37.46 2.91 o 15 0 0 0.00 -1.15 1.46 o 16 0 0 32.77 35.05 4.44 o 1 1 0 9421.18 8717.65 122.90 o 2 1 0 42.64 44.77 0.55 o 3 1 0 336.99 376.27 3.33 o 4 1 0 805.16 866.27 7.78 o 5 1 0 69.84 74.87 1.33 o 6 1 0 154.82 143.94 2.69 o 7 1 0 854.09 923.03 11.43 o 8 1 0 332.52 330.32 5.41 o 9 1 0 29.57 23.63 1.30 o 10 1 0 176.15 164.74 3.48 o 11 1 0 370.13 367.26 6.35 o 12 1 0 8.69 9.32 1.12 o 13 1 0 136.40 128.48 3.39 o 14 1 0 0.16 0.90 0.90 o 15 1 0 18.88 18.84 1.66 o 0 2 0 9854.81 9538.58 285.59 o 1 2 0 598.16 721.55 6.76 o 2 2 0 31.37 41.62 0.54 o 3 2 0 149.05 147.53 1.59 o 4 2 0 291.09 303.22 2.96 o 5 2 0 0.53 0.74 0.22 o 6 2 0 101.34 104.10 1.91 o 7 2 0 1.28 0.75 0.47 o 8 2 0 7.44 4.08 0.66 o 9 2 0 2.44 4.00 0.87 o 10 2 0 110.90 109.36 2.72 o 11 2 0 111.72 112.19 2.90 o 12 2 0 39.96 37.49 2.74 o 13 2 0 26.82 23.49 2.58 o 14 2 0 19.37 16.10 1.54 o 15 2 0 0.01 -1.08 1.08 o 1 3 0 23.30 20.11 0.64 o 2 3 0 36.23 46.37 0.73 o 3 3 0 533.87 477.57 4.40 o 4 3 0 656.30 640.62 7.28 o 5 3 0 131.89 141.32 1.78 o 6 3 0 6.23 2.33 0.35 o 7 3 0 327.36 341.57 4.32 o 8 3 0 327.17 321.61 4.59 o 9 3 0 108.98 99.07 1.97 o 10 3 0 188.19 182.46 3.78 o 11 3 0 48.72 48.65 2.02 o 12 3 0 0.75 0.11 0.94 o 13 3 0 2.66 3.28 1.16 o 14 3 0 4.23 1.70 1.15 o 15 3 0 18.43 19.63 1.99 o 0 4 0 59.17 60.52 3.22 o 1 4 0 96.32 95.47 2.10 o 2 4 0 113.48 97.85 1.58 o 3 4 0 282.42 312.18 4.18 o 4 4 0 24.92 16.78 0.48 o 5 4 0 0.90 0.51 0.22 o 6 4 0 77.57 79.63 1.40 o 7 4 0 30.26 28.00 0.97 o 8 4 0 69.45 72.60 2.63 o 9 4 0 113.54 107.44 3.06 o 10 4 0 94.22 102.94 3.15 o 11 4 0 11.59 10.61 1.29 o 12 4 0 39.01 39.45 3.07 o 13 4 0 2.88 3.84 1.53 o 14 4 0 31.01 30.82 2.84 o 1 5 0 89.64 78.27 1.55 o 2 5 0 239.58 224.16 3.65 o 3 5 0 7.78 8.97 0.45 o 4 5 0 60.64 61.90 1.10 o 5 5 0 32.46 29.76 1.02 o 6 5 0 75.98 71.24 1.64 o 7 5 0 180.12 181.80 3.42 o 8 5 0 58.31 52.04 5.43 o 9 5 0 2.39 1.84 1.03 o 10 5 0 0.49 -0.37 0.97 o 11 5 0 0.03 0.00 1.07 o 12 5 0 7.47 11.57 1.87 o 13 5 0 9.59 7.79 1.80 o 0 6 0 72.33 73.94 4.25 o 1 6 0 3.56 4.57 1.10 o 2 6 0 41.06 37.43 2.79 o 3 6 0 86.72 86.81 2.40 o 4 6 0 14.14 12.41 0.77 o 5 6 0 132.95 141.37 4.22 o 6 6 0 74.82 69.08 1.89 o 7 6 0 150.75 144.10 3.54 o 8 6 0 1.43 1.96 1.00 o 9 6 0 39.30 36.39 3.45 o 10 6 0 12.34 12.90 1.70 o 11 6 0 33.54 35.73 2.66 o 12 6 0 3.42 5.93 1.59 o 1 7 0 187.99 195.47 11.22 o 2 7 0 45.04 47.41 2.67 o 3 7 0 29.82 30.23 2.09 o 4 7 0 72.40 75.12 2.36 o 5 7 0 0.01 -0.66 0.66 o 6 7 0 76.49 84.96 3.34 o 7 7 0 3.33 3.97 1.61 o 8 7 0 42.44 42.14 2.29 o 9 7 0 0.00 0.75 1.06 o 10 7 0 39.48 39.14 3.12 o 0 8 0 0.41 2.17 1.79 o 1 8 0 0.44 0.14 1.10 o 2 8 0 3.88 4.40 1.36 o 3 8 0 0.02 -0.97 0.97 o 4 8 0 7.33 7.48 1.56 o 5 8 0 32.99 34.11 3.97 o 7 8 0 26.86 28.44 2.83 o 1 9 0 14.64 14.12 2.07 o 2 9 0 3.03 3.09 1.40 o -16 1 1 2.99 3.97 1.15 o -15 1 1 5.54 6.15 1.16 o -14 1 1 41.70 48.47 4.53 o -13 1 1 369.42 368.76 6.65 o -12 1 1 90.47 81.50 2.58 o -11 1 1 678.20 665.77 10.18 o -10 1 1 229.29 217.02 4.15 o -9 1 1 28.13 24.65 1.26 o -8 1 1 29.58 24.92 1.84 o -7 1 1 640.04 781.65 10.95 o -6 1 1 1.62 3.87 0.50 o -5 1 1 134.89 97.97 1.86 o -4 1 1 242.73 229.97 2.62 o -3 1 1 2372.28 2511.50 23.00 o -2 1 1 5239.61 5203.30 74.20 o -1 1 1 5100.95 5087.94 57.21 o 0 1 1 296.23 267.34 2.32 o 1 1 1 276.96 320.95 2.53 o 2 1 1 4461.64 4391.46 45.07 o 3 1 1 276.95 309.08 2.84 o 4 1 1 98.69 108.89 1.45 o 5 1 1 2062.88 2140.36 21.39 o 6 1 1 455.64 440.90 5.79 o 7 1 1 64.15 63.96 2.16 o 8 1 1 145.63 133.01 3.09 o 9 1 1 44.60 46.35 1.69 o 10 1 1 317.43 307.60 5.53 o 11 1 1 167.03 160.63 3.67 o 12 1 1 5.10 4.33 0.95 o 13 1 1 44.93 43.45 2.18 o 14 1 1 1.96 0.95 0.96 o 15 1 1 19.79 22.49 2.15 o -16 2 1 4.76 5.14 1.41 o -15 2 1 11.71 9.24 1.54 o -14 2 1 107.73 115.98 4.48 o -13 2 1 1.50 0.47 0.83 o -12 2 1 223.58 229.16 5.78 o -11 2 1 54.27 46.55 1.85 o -10 2 1 401.79 379.22 6.28 o -9 2 1 354.95 348.56 5.72 o -8 2 1 25.64 21.39 1.09 o -7 2 1 425.88 370.41 5.70 o -6 2 1 1652.07 1929.37 25.44 o -5 2 1 842.80 808.98 12.18 o -4 2 1 180.85 167.96 2.00 o -3 2 1 4804.42 4873.04 42.66 o -2 2 1 5471.08 5388.05 56.08 o -1 2 1 24.27 25.62 0.47 o 0 2 1 1933.84 1969.33 17.16 o 1 2 1 79.72 84.21 0.96 o 2 2 1 540.67 542.62 4.45 o 3 2 1 408.24 477.65 4.45 o 4 2 1 363.93 410.24 4.17 o 5 2 1 203.29 250.19 4.29 o 6 2 1 574.92 578.79 6.85 o 7 2 1 339.50 339.89 4.87 o 8 2 1 50.37 48.12 1.66 o 9 2 1 554.12 550.65 8.51 o 10 2 1 179.50 175.92 3.74 o 11 2 1 1.89 1.49 0.80 o 12 2 1 45.06 43.47 2.07 o 13 2 1 2.48 1.15 0.92 o 14 2 1 26.06 27.72 2.72 o 15 2 1 1.16 -0.42 1.08 o -15 3 1 6.91 6.62 1.83 o -14 3 1 0.02 0.43 1.08 o -13 3 1 16.15 19.99 1.97 o -12 3 1 0.94 0.82 0.76 o -11 3 1 0.97 -0.52 0.65 o -10 3 1 21.66 22.39 1.00 o -9 3 1 108.99 101.82 2.02 o -8 3 1 46.83 46.15 1.23 o -7 3 1 12.62 14.23 0.72 o -6 3 1 89.82 77.84 1.77 o -5 3 1 807.06 874.42 9.05 o -4 3 1 1018.82 1057.79 10.06 o -3 3 1 901.38 919.48 8.14 o -2 3 1 8.94 28.40 0.72 o -1 3 1 615.23 564.24 6.20 o 0 3 1 449.71 437.39 4.87 o 1 3 1 913.64 973.50 9.09 o 2 3 1 5.05 3.82 0.22 o 3 3 1 57.71 50.31 0.76 o 4 3 1 146.90 159.23 2.00 o 5 3 1 167.84 172.74 3.03 o 6 3 1 2.03 -0.27 0.27 o 7 3 1 256.43 267.89 4.08 o 8 3 1 211.12 197.68 3.80 o 9 3 1 65.26 62.51 2.02 o 10 3 1 0.61 -0.25 0.70 o 11 3 1 3.45 1.60 0.81 o 12 3 1 0.01 -0.77 0.77 o 13 3 1 8.11 9.69 1.90 o 14 3 1 7.44 8.48 1.56 o -14 4 1 3.45 2.95 1.40 o -13 4 1 1.16 1.79 2.60 o -12 4 1 0.42 -0.83 0.83 o -11 4 1 7.40 8.23 1.16 o -10 4 1 110.25 102.88 3.06 o -9 4 1 113.29 111.86 2.20 o -8 4 1 14.69 13.28 0.80 o -7 4 1 370.54 381.42 6.42 o -6 4 1 58.13 56.97 1.06 o -5 4 1 380.46 408.98 4.23 o -4 4 1 27.22 29.41 0.71 o -3 4 1 437.59 490.23 5.17 o -2 4 1 270.85 299.41 3.87 o -1 4 1 91.62 97.10 1.73 o 0 4 1 2.93 7.18 0.42 o 1 4 1 356.68 373.61 4.30 o 2 4 1 69.81 70.66 1.12 o 3 4 1 24.90 27.17 0.67 o 4 4 1 7.43 6.55 0.38 o 5 4 1 122.34 108.94 1.54 o 6 4 1 68.38 81.73 1.42 o 7 4 1 12.80 12.14 1.25 o 8 4 1 19.38 19.39 1.07 o 9 4 1 75.94 79.34 4.42 o 10 4 1 29.85 29.20 1.88 o 11 4 1 0.46 0.17 0.90 o 12 4 1 0.00 -0.53 1.17 o 13 4 1 2.57 5.21 1.64 o -13 5 1 30.09 37.01 4.58 o -12 5 1 2.70 2.74 1.34 o -11 5 1 32.88 35.54 2.50 o -10 5 1 30.54 33.32 2.33 o -9 5 1 27.94 29.27 2.10 o -8 5 1 223.57 238.13 4.79 o -7 5 1 19.06 17.26 1.19 o -6 5 1 530.20 521.43 6.92 o -5 5 1 0.09 1.54 0.37 o -4 5 1 417.31 449.01 5.82 o -3 5 1 121.18 126.17 2.12 o -2 5 1 210.17 211.30 3.44 o -1 5 1 236.50 264.70 4.03 o 0 5 1 107.69 93.77 1.98 o 1 5 1 505.56 513.45 7.38 o 2 5 1 6.22 6.02 0.36 o 3 5 1 64.52 63.34 1.36 o 4 5 1 16.23 16.24 0.63 o 5 5 1 15.38 15.07 0.79 o 6 5 1 92.46 91.92 2.12 o 7 5 1 0.94 1.60 0.80 o 8 5 1 222.22 215.86 4.84 o 9 5 1 28.50 28.90 2.19 o 10 5 1 45.53 48.52 2.80 o 11 5 1 8.59 11.30 1.76 o 12 5 1 7.47 6.24 1.60 o -12 6 1 27.29 29.52 2.57 o -11 6 1 19.30 18.50 3.92 o -10 6 1 7.08 8.56 1.45 o -9 6 1 3.07 3.19 1.09 o -8 6 1 0.00 -0.39 0.86 o -7 6 1 4.57 4.95 0.85 o -6 6 1 76.32 73.35 3.53 o -5 6 1 24.11 21.99 1.05 o -4 6 1 16.88 16.35 0.81 o -3 6 1 24.20 28.86 1.39 o -2 6 1 15.86 14.81 1.24 o -1 6 1 28.19 26.40 1.98 o 0 6 1 172.75 178.30 5.09 o 1 6 1 24.02 22.18 1.07 o 2 6 1 107.67 100.77 2.56 o 3 6 1 35.16 34.82 1.54 o 4 6 1 42.33 42.92 1.34 o 5 6 1 220.88 223.78 3.94 o 6 6 1 3.36 2.43 0.86 o 7 6 1 71.81 77.66 2.57 o 8 6 1 9.24 6.38 1.19 o 9 6 1 42.00 45.56 3.87 o 10 6 1 0.90 0.49 1.10 o 11 6 1 13.52 15.29 1.97 o -10 7 1 1.18 -0.13 1.06 o -9 7 1 3.13 3.08 1.08 o -8 7 1 13.07 8.97 1.98 o -7 7 1 3.20 4.63 1.51 o -6 7 1 2.29 2.19 0.97 o -5 7 1 15.22 16.95 1.28 o -4 7 1 0.02 -0.62 0.62 o -3 7 1 9.47 7.73 1.02 o -2 7 1 17.77 17.97 1.94 o -1 7 1 3.73 1.76 1.16 o 0 7 1 41.70 35.41 2.47 o 1 7 1 0.82 0.45 1.06 o 2 7 1 5.79 5.81 0.83 o 3 7 1 11.24 12.39 1.07 o 4 7 1 62.31 65.42 2.30 o 5 7 1 1.91 2.70 2.13 o 6 7 1 5.51 3.25 1.70 o 7 7 1 0.05 -0.71 0.78 o 8 7 1 1.09 0.43 1.18 o 9 7 1 0.76 0.56 1.09 o -5 8 1 0.00 1.23 1.51 o -4 8 1 0.24 2.08 1.70 o -3 8 1 26.63 26.06 2.27 o -2 8 1 5.15 3.94 1.56 o -1 8 1 35.28 35.08 2.60 o 0 8 1 11.59 13.31 1.79 o 1 8 1 0.53 1.90 1.18 o 2 8 1 7.36 7.29 3.12 o 3 8 1 8.15 9.25 2.69 o 4 8 1 6.42 6.42 2.46 o 5 8 1 18.94 21.35 3.21 o 6 8 1 2.53 4.16 2.27 o 7 8 1 4.44 4.06 1.79 o -2 9 1 8.65 8.88 2.46 o -1 9 1 12.09 10.58 2.55 o 0 9 1 0.98 1.51 2.08 o 1 9 1 8.68 9.07 2.64 o -16 0 2 0.73 1.13 1.43 o -15 0 2 57.62 60.88 3.41 o -14 0 2 37.13 35.07 2.79 o -13 0 2 56.94 56.27 5.29 o -12 0 2 225.15 225.44 6.33 o -11 0 2 378.04 403.86 9.47 o -10 0 2 30.33 42.81 2.17 o -9 0 2 19.69 15.87 1.61 o -8 0 2 1384.87 1395.98 26.72 o -7 0 2 187.01 166.20 4.19 o -6 0 2 178.92 170.98 4.13 o -5 0 2 1835.54 1951.60 29.48 o -4 0 2 447.61 450.52 6.30 o -3 0 2 6414.01 6156.53 92.10 o -2 0 2 859.42 881.27 11.54 o -1 0 2 2990.98 3054.24 39.62 o 0 0 2 1950.69 1982.40 25.64 o 1 0 2 17725.98 15608.78 367.42 o 2 0 2 0.53 -0.19 0.19 o 3 0 2 55.75 65.51 1.07 o 4 0 2 1589.91 1708.12 22.73 o 5 0 2 827.68 854.19 13.63 o 6 0 2 196.57 201.01 5.10 o 7 0 2 1587.38 1677.68 32.13 o 8 0 2 4.40 4.70 1.00 o 9 0 2 554.03 563.31 12.43 o 10 0 2 66.05 59.42 2.94 o 11 0 2 74.40 80.88 3.61 o 12 0 2 0.47 1.13 1.17 o 13 0 2 21.15 23.87 2.39 o 14 0 2 9.95 8.27 3.31 o -16 1 2 17.38 16.77 1.59 o -15 1 2 11.95 10.72 1.52 o -14 1 2 1.94 1.23 0.92 o -13 1 2 0.03 0.08 0.83 o -12 1 2 49.37 49.10 2.48 o -11 1 2 1.38 1.75 0.77 o -10 1 2 113.65 103.62 2.49 o -9 1 2 31.57 24.05 1.19 o -8 1 2 0.04 -0.25 0.38 o -7 1 2 295.03 353.21 5.41 o -6 1 2 59.41 96.78 1.74 o -5 1 2 4.42 12.69 0.57 o -4 1 2 3227.39 3147.88 30.71 o -3 1 2 980.56 922.18 8.60 o -2 1 2 30.53 30.05 0.48 o -1 1 2 142.35 150.32 1.55 o 0 1 2 2523.43 2595.40 22.37 o 1 1 2 150.70 159.53 1.63 o 2 1 2 326.64 428.69 3.81 o 3 1 2 935.07 862.72 8.26 o 4 1 2 2.60 3.35 0.37 o 5 1 2 200.30 162.31 2.59 o 6 1 2 646.40 706.22 8.15 o 7 1 2 90.08 77.34 1.69 o 8 1 2 736.15 754.21 9.74 o 9 1 2 43.00 41.08 1.67 o 10 1 2 34.63 32.34 1.69 o 11 1 2 1.28 0.16 0.71 o 12 1 2 7.27 4.27 1.01 o 13 1 2 0.03 -0.31 0.86 o 14 1 2 1.53 1.61 1.03 o -16 2 2 0.51 1.58 1.25 o -15 2 2 3.19 1.93 1.00 o -14 2 2 18.09 16.48 1.43 o -13 2 2 115.52 107.37 3.09 o -12 2 2 274.15 279.50 5.25 o -11 2 2 1.29 0.59 0.69 o -10 2 2 11.86 7.98 0.88 o -9 2 2 0.89 1.88 0.55 o -8 2 2 151.42 156.04 2.97 o -7 2 2 325.50 343.97 4.75 o -6 2 2 25.97 37.75 0.98 o -5 2 2 0.16 3.92 0.42 o -4 2 2 1809.40 1826.68 16.83 o -3 2 2 481.87 494.25 4.76 o -2 2 2 94.54 73.85 0.90 o -1 2 2 334.75 333.18 3.41 o 0 2 2 3390.27 3366.30 27.66 o 1 2 2 43.03 45.73 0.62 o 2 2 2 16.01 23.60 0.46 o 3 2 2 13.72 17.32 0.64 o 4 2 2 79.83 73.17 1.24 o 5 2 2 107.34 109.91 1.85 o 6 2 2 138.02 137.40 3.30 o 7 2 2 1.80 0.29 0.55 o 8 2 2 121.49 123.59 2.82 o 9 2 2 16.57 16.21 1.20 o 10 2 2 28.19 25.73 2.13 o 11 2 2 119.11 118.68 3.17 o 12 2 2 3.93 2.69 0.93 o 13 2 2 67.33 59.53 2.44 o 14 2 2 0.38 -0.96 1.10 o -16 3 2 22.25 26.68 2.27 o -15 3 2 51.35 50.42 2.85 o -14 3 2 14.53 12.53 1.52 o -13 3 2 93.57 94.04 3.25 o -12 3 2 25.15 22.74 1.66 o -11 3 2 211.11 216.54 4.24 o -10 3 2 16.75 17.85 1.18 o -9 3 2 48.02 42.05 1.49 o -8 3 2 191.06 179.85 4.82 o -7 3 2 120.78 162.53 3.41 o -6 3 2 3.21 0.10 0.27 o -5 3 2 108.51 117.43 1.74 o -4 3 2 2149.06 2261.86 22.29 o -3 3 2 877.73 947.82 8.35 o -2 3 2 172.67 152.94 1.79 o -1 3 2 1393.72 1452.44 13.44 o 0 3 2 407.59 403.92 3.49 o 1 3 2 964.32 976.75 8.19 o 2 3 2 171.26 165.10 1.76 o 3 3 2 739.44 791.00 7.21 o 4 3 2 20.91 20.11 0.86 o 5 3 2 520.16 497.96 6.01 o 6 3 2 544.42 574.43 6.93 o 7 3 2 1121.78 1106.81 13.87 o 8 3 2 594.51 621.84 10.15 o 9 3 2 8.14 7.03 0.98 o 10 3 2 136.29 135.46 3.81 o 11 3 2 41.93 39.70 2.32 o 12 3 2 61.39 61.30 2.75 o 13 3 2 4.86 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