#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/59/2235950.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_2235950_Fobs loop_ _publ_author_name 'Kalashetti, Mallikarjun B.' 'Fathima, Nikhath' 'Khan, Ashraf Y.' 'Begum, Noor Shahina' 'Khazi, I. M.' _publ_section_title ; 4-Imino-2,7-dimethyl-5,6,7,8-tetrahydro-4H-1-benzothieno[2,3-d]pyrimidin-3-amine ; _journal_coeditor_code PV2567 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2468 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 97.221 _cell_angle_beta 102.820 _cell_angle_gamma 112.482 _cell_length_a 6.7514 _cell_length_b 8.7139 _cell_length_c 11.8309 _exptl_crystal_F_000 264.00 _reflns_d_resolution_high 0.7829 _[local]_cod_data_source_file pv2567Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Final Refinement by PV' _shelx_refln_list_code 4 _shelx_f_calc_maximum 159.20 _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 0 301.44 307.15 4.45 o 2 0 0 15.54 18.07 0.66 o 3 0 0 1321.45 1327.65 14.35 o 4 0 0 40.58 30.07 0.56 o 5 0 0 175.65 177.93 1.90 o 6 0 0 157.20 150.30 2.07 o 7 0 0 18.29 18.41 0.60 o -7 1 0 45.32 49.38 1.09 o -6 1 0 34.62 34.73 0.81 o -5 1 0 168.58 161.04 1.78 o -4 1 0 168.43 167.89 1.51 o -3 1 0 4.70 5.34 0.16 o -2 1 0 327.62 327.01 3.23 o -1 1 0 422.98 466.82 3.69 o 0 1 0 2047.34 2015.29 22.29 o 1 1 0 896.39 946.81 13.27 o 2 1 0 33.45 29.46 1.52 o 3 1 0 847.28 939.72 8.63 o 4 1 0 98.51 85.86 1.14 o 5 1 0 13.97 12.27 0.87 o 6 1 0 0.58 1.17 0.27 o 7 1 0 7.33 7.85 0.50 o -8 2 0 34.36 36.13 1.01 o -7 2 0 41.53 45.10 1.03 o -6 2 0 26.88 27.12 0.62 o -5 2 0 31.36 33.65 0.56 o -4 2 0 852.50 892.16 7.36 o -3 2 0 1142.87 1275.88 10.64 o -2 2 0 0.22 0.23 0.12 o -1 2 0 187.40 214.12 1.76 o 0 2 0 175.14 175.23 3.81 o 1 2 0 3.32 2.07 0.12 o 2 2 0 100.73 112.24 1.54 o 3 2 0 176.44 186.05 2.01 o 4 2 0 76.03 69.50 1.00 o 5 2 0 21.38 21.22 0.88 o 6 2 0 5.30 5.76 0.44 o -8 3 0 9.05 9.88 0.65 o -7 3 0 10.12 10.42 0.57 o -6 3 0 193.34 184.36 2.10 o -5 3 0 171.63 174.55 1.79 o -4 3 0 12.10 12.63 0.20 o -3 3 0 252.97 289.55 3.04 o -2 3 0 788.15 893.44 5.82 o -1 3 0 120.03 120.23 1.11 o 0 3 0 130.47 141.96 3.68 o 1 3 0 5.59 2.07 0.10 o 2 3 0 45.15 42.21 0.79 o 3 3 0 176.62 173.63 2.24 o 4 3 0 1.98 2.58 0.50 o 5 3 0 36.74 36.37 0.99 o 6 3 0 3.66 4.66 0.49 o -8 4 0 1.52 2.24 0.40 o -7 4 0 33.34 37.98 1.01 o -6 4 0 190.16 180.14 1.92 o -5 4 0 7.17 7.48 0.22 o -4 4 0 26.45 28.44 0.39 o -3 4 0 1014.27 1179.76 7.25 o -2 4 0 1.69 1.25 0.17 o -1 4 0 189.19 229.26 2.19 o 0 4 0 107.57 92.63 0.93 o 1 4 0 32.04 32.51 0.73 o 2 4 0 6.11 3.73 0.20 o 3 4 0 202.30 192.82 2.51 o 4 4 0 86.94 85.79 1.65 o 5 4 0 24.26 22.70 1.40 o -8 5 0 9.70 11.71 0.71 o -7 5 0 6.19 8.78 0.48 o -6 5 0 1.57 1.20 0.21 o -5 5 0 85.81 81.90 0.89 o -4 5 0 209.69 209.90 1.53 o -3 5 0 351.35 347.34 2.25 o -2 5 0 114.49 113.44 1.05 o -1 5 0 24.77 19.93 0.33 o 0 5 0 118.57 98.58 1.03 o 1 5 0 335.02 323.85 2.64 o 2 5 0 247.37 251.21 2.90 o 3 5 0 11.02 9.69 0.66 o 4 5 0 9.09 7.93 0.66 o 5 5 0 34.30 39.67 2.45 o -8 6 0 9.93 11.30 0.71 o -7 6 0 6.10 6.19 0.33 o -6 6 0 19.62 19.01 0.40 o -5 6 0 64.62 60.79 0.83 o -4 6 0 185.74 192.93 1.39 o -3 6 0 30.64 28.43 0.44 o -2 6 0 304.71 314.07 2.34 o -1 6 0 141.73 136.75 1.25 o 0 6 0 213.51 203.98 2.75 o 1 6 0 309.05 298.61 2.77 o 2 6 0 41.40 39.52 0.71 o 3 6 0 34.88 33.73 2.33 o 4 6 0 11.54 10.68 0.73 o -8 7 0 48.97 53.43 0.95 o -7 7 0 30.75 30.52 0.56 o -6 7 0 38.25 33.85 0.66 o -5 7 0 0.25 0.23 0.11 o -4 7 0 0.70 0.55 0.13 o -3 7 0 2.91 1.04 0.25 o -2 7 0 169.08 150.85 1.56 o -1 7 0 108.40 103.47 1.19 o 0 7 0 6.26 3.43 0.30 o 1 7 0 48.22 44.55 0.77 o 2 7 0 19.13 20.36 0.51 o 3 7 0 33.43 38.89 1.75 o -7 8 0 7.68 7.55 0.40 o -6 8 0 31.94 28.92 0.77 o -5 8 0 23.97 21.53 0.56 o -4 8 0 8.05 6.08 0.37 o -3 8 0 46.48 44.46 0.82 o -2 8 0 5.61 4.66 0.37 o -1 8 0 10.02 9.38 0.45 o 0 8 0 2.70 3.76 0.33 o 1 8 0 5.43 5.48 0.40 o 2 8 0 3.11 3.77 0.48 o -7 9 0 3.21 2.86 0.34 o -6 9 0 1.36 1.31 0.30 o -5 9 0 0.47 0.17 0.23 o -4 9 0 0.02 0.00 0.27 o -3 9 0 1.07 0.57 0.25 o -2 9 0 8.73 9.41 0.64 o -1 9 0 6.79 7.12 0.54 o 0 9 0 37.68 42.52 0.85 o 1 9 0 7.86 9.58 0.95 o -6 10 0 2.93 3.57 0.37 o -5 10 0 8.32 8.17 0.60 o -4 10 0 0.33 0.12 0.30 o -3 10 0 11.11 11.12 0.61 o -2 10 0 0.07 0.09 0.27 o -1 10 0 0.01 0.00 0.27 o 0 10 0 4.02 3.32 0.32 o -4 11 0 24.52 24.96 1.28 o -3 11 0 53.56 56.89 3.96 o 3 -11 1 20.75 22.53 0.84 o 4 -11 1 0.05 0.00 0.47 o 0 -10 1 21.72 24.75 0.65 o 1 -10 1 38.58 39.40 1.08 o 2 -10 1 42.43 48.42 1.28 o 3 -10 1 7.15 7.33 0.51 o 4 -10 1 27.71 27.85 0.98 o 5 -10 1 23.06 24.86 1.28 o 6 -10 1 9.27 8.90 0.51 o -1 -9 1 33.73 39.39 0.95 o 0 -9 1 38.72 39.26 0.95 o 1 -9 1 12.25 12.46 0.73 o 2 -9 1 60.27 56.90 1.11 o 3 -9 1 47.01 47.79 0.99 o 4 -9 1 26.06 28.65 0.92 o 5 -9 1 26.68 26.99 0.72 o 6 -9 1 0.77 0.62 0.27 o 7 -9 1 2.75 3.09 0.31 o -2 -8 1 9.65 8.33 0.57 o -1 -8 1 5.64 3.90 0.37 o 0 -8 1 50.39 46.03 0.82 o 1 -8 1 0.51 0.63 0.20 o 2 -8 1 115.41 107.82 1.58 o 3 -8 1 141.52 140.09 1.68 o 4 -8 1 15.02 15.81 0.49 o 5 -8 1 2.67 3.89 0.31 o 6 -8 1 11.62 10.22 0.49 o 7 -8 1 7.14 7.67 0.36 o -3 -7 1 1.81 1.63 0.49 o -2 -7 1 8.31 7.50 0.48 o -1 -7 1 4.11 4.15 0.20 o 0 -7 1 0.00 0.05 0.12 o 1 -7 1 8.50 8.67 0.37 o 2 -7 1 226.66 203.86 1.72 o 3 -7 1 3.55 3.01 0.23 o 4 -7 1 0.31 0.32 0.15 o 5 -7 1 30.30 22.28 0.44 o 6 -7 1 0.13 0.75 0.21 o 7 -7 1 0.42 0.11 0.20 o 8 -7 1 1.22 1.32 0.32 o -4 -6 1 1.80 1.89 0.33 o -3 -6 1 7.56 8.65 0.66 o -2 -6 1 220.54 235.10 3.71 o -1 -6 1 111.55 113.94 1.26 o 0 -6 1 21.88 22.73 0.49 o 1 -6 1 20.34 16.24 0.36 o 2 -6 1 38.17 41.53 0.52 o 3 -6 1 98.74 91.99 0.84 o 4 -6 1 657.50 623.80 3.82 o 5 -6 1 283.97 253.63 1.86 o 6 -6 1 0.03 0.20 0.14 o 7 -6 1 23.45 25.91 0.68 o 8 -6 1 3.07 2.95 0.44 o -5 -5 1 0.12 0.47 0.33 o -4 -5 1 0.28 0.00 0.33 o -3 -5 1 236.32 242.95 3.71 o -2 -5 1 40.21 40.93 1.06 o -1 -5 1 120.41 109.60 1.14 o 0 -5 1 286.81 304.40 2.95 o 1 -5 1 63.15 66.57 0.64 o 2 -5 1 329.30 335.03 2.29 o 3 -5 1 7.22 8.64 0.31 o 4 -5 1 7.49 5.71 0.20 o 5 -5 1 207.17 194.40 1.70 o 6 -5 1 108.71 98.84 1.12 o 7 -5 1 20.16 19.98 0.47 o 8 -5 1 42.46 45.51 1.02 o -5 -4 1 111.57 111.46 1.98 o -4 -4 1 0.02 0.00 0.16 o -3 -4 1 336.84 331.30 4.53 o -2 -4 1 50.64 49.53 0.89 o -1 -4 1 49.98 54.10 0.98 o 0 -4 1 2588.11 2800.77 23.59 o 1 -4 1 2163.32 2369.00 18.72 o 2 -4 1 503.21 561.31 3.93 o 3 -4 1 25.04 16.23 0.28 o 4 -4 1 329.97 316.07 2.28 o 5 -4 1 61.02 57.11 0.67 o 6 -4 1 53.92 46.63 0.68 o 7 -4 1 32.54 30.50 0.92 o 8 -4 1 22.58 23.60 1.00 o -6 -3 1 6.00 6.88 0.49 o -5 -3 1 21.93 23.31 0.66 o -4 -3 1 49.96 53.98 0.97 o -3 -3 1 42.79 42.83 0.81 o -2 -3 1 91.46 84.41 1.20 o -1 -3 1 3.09 3.27 0.24 o 0 -3 1 13.16 16.02 0.64 o 1 -3 1 236.14 269.98 1.85 o 2 -3 1 1355.37 1478.53 15.00 o 3 -3 1 189.46 232.01 1.82 o 4 -3 1 110.89 108.85 0.91 o 5 -3 1 299.33 282.66 2.26 o 6 -3 1 18.58 17.55 0.65 o 7 -3 1 4.30 5.31 0.44 o 8 -3 1 0.02 0.38 0.31 o -6 -2 1 12.57 12.59 0.46 o -5 -2 1 0.09 0.00 0.14 o -4 -2 1 26.22 26.09 0.55 o -3 -2 1 286.46 255.99 2.62 o -2 -2 1 2.87 0.23 0.13 o -1 -2 1 232.85 270.89 3.96 o 0 -2 1 628.63 675.01 9.52 o 1 -2 1 15.55 17.37 0.22 o 2 -2 1 26.79 19.48 0.40 o 3 -2 1 107.36 141.66 1.55 o 4 -2 1 6.26 6.86 0.22 o 5 -2 1 234.77 237.58 2.16 o 6 -2 1 0.92 0.39 0.15 o 7 -2 1 4.14 6.20 0.37 o -7 -1 1 15.07 14.26 0.83 o -6 -1 1 22.99 18.37 0.60 o -5 -1 1 0.23 0.15 0.12 o -4 -1 1 24.70 28.59 0.54 o -3 -1 1 171.00 205.27 2.50 o -2 -1 1 358.84 379.84 9.67 o -1 -1 1 335.29 409.25 5.77 o 0 -1 1 1262.70 1399.43 16.42 o 1 -1 1 159.57 189.38 1.97 o 2 -1 1 34.87 45.78 0.93 o 3 -1 1 68.29 68.66 0.90 o 4 -1 1 51.75 54.88 0.78 o 5 -1 1 162.45 162.60 1.71 o 6 -1 1 17.81 20.56 0.78 o 7 -1 1 4.80 4.05 0.40 o -7 0 1 13.51 13.57 0.60 o -6 0 1 37.22 32.58 0.63 o -5 0 1 62.63 58.26 0.80 o -4 0 1 162.96 169.44 1.69 o -3 0 1 188.60 201.51 2.20 o -2 0 1 398.64 442.68 6.81 o -1 0 1 2542.88 2784.08 25.16 o 0 0 1 164.25 178.53 3.61 o 1 0 1 1028.30 1109.40 14.88 o 2 0 1 161.44 185.21 2.05 o 3 0 1 184.09 201.54 2.42 o 4 0 1 264.44 266.51 2.79 o 5 0 1 308.39 287.87 3.06 o 6 0 1 2.74 4.27 0.34 o 7 0 1 17.74 15.89 0.57 o -8 1 1 7.09 7.59 0.41 o -7 1 1 0.11 0.00 0.16 o -6 1 1 16.81 17.75 0.52 o -5 1 1 7.97 8.24 0.28 o -4 1 1 430.39 446.17 3.95 o -3 1 1 641.79 605.43 6.86 o -2 1 1 205.65 216.98 2.19 o -1 1 1 457.16 527.53 4.16 o 0 1 1 1963.82 1873.58 20.89 o 1 1 1 551.27 575.60 6.59 o 2 1 1 800.97 876.54 16.87 o 3 1 1 24.03 20.23 0.44 o 4 1 1 60.44 55.08 0.86 o 5 1 1 89.41 89.99 1.29 o 6 1 1 34.43 37.72 0.87 o 7 1 1 26.92 26.71 0.87 o -8 2 1 11.92 13.22 0.60 o -7 2 1 1.65 1.17 0.27 o -6 2 1 25.23 24.89 0.73 o -5 2 1 26.64 25.51 0.57 o -4 2 1 53.82 46.15 0.65 o -3 2 1 316.28 319.80 3.84 o -2 2 1 539.30 527.42 4.30 o -1 2 1 1135.22 1086.62 10.29 o 0 2 1 1582.65 1584.07 17.54 o 1 2 1 474.25 488.31 6.80 o 2 2 1 378.34 394.22 4.34 o 3 2 1 48.63 50.34 0.81 o 4 2 1 32.14 30.78 0.65 o 5 2 1 41.40 41.69 0.87 o 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313.83 293.98 2.50 o 2 5 1 33.11 31.26 0.63 o 3 5 1 13.18 14.35 0.66 o 4 5 1 3.61 3.02 0.58 o -8 6 1 5.70 6.50 0.50 o -7 6 1 0.06 0.00 0.18 o -6 6 1 27.96 24.11 0.59 o -5 6 1 26.52 24.04 0.64 o -4 6 1 30.72 31.04 0.46 o -3 6 1 207.30 208.47 1.62 o -2 6 1 0.95 1.47 0.15 o -1 6 1 11.40 9.50 0.28 o 0 6 1 24.54 24.19 0.43 o 1 6 1 0.46 0.23 0.19 o 2 6 1 39.05 35.80 0.71 o 3 6 1 10.88 12.13 1.27 o 4 6 1 28.97 30.42 1.15 o -8 7 1 0.42 0.30 0.19 o -7 7 1 3.45 3.71 0.26 o -6 7 1 26.99 27.91 0.63 o -5 7 1 16.65 15.49 0.40 o -4 7 1 36.47 33.77 0.59 o -3 7 1 856.08 835.48 6.31 o -2 7 1 2.32 1.27 0.21 o -1 7 1 0.38 0.29 0.13 o 0 7 1 183.64 161.99 1.87 o 1 7 1 3.50 2.47 0.26 o 2 7 1 22.02 22.08 0.59 o 3 7 1 22.55 23.34 0.81 o -7 8 1 7.44 8.49 0.38 o -6 8 1 10.71 10.97 0.56 o -5 8 1 45.72 48.04 0.85 o -4 8 1 0.68 0.64 0.23 o -3 8 1 61.25 69.66 1.05 o -2 8 1 55.04 65.37 1.15 o -1 8 1 4.43 5.19 0.40 o 0 8 1 109.52 100.75 1.37 o 1 8 1 23.62 22.34 0.55 o 2 8 1 12.64 14.04 0.59 o -7 9 1 30.56 34.39 0.89 o -6 9 1 12.64 13.95 0.87 o -5 9 1 7.07 7.61 0.68 o -4 9 1 39.05 41.67 1.01 o -3 9 1 29.02 32.46 0.83 o -2 9 1 0.79 1.19 0.31 o -1 9 1 15.18 16.12 0.72 o 0 9 1 21.83 23.23 0.74 o 1 9 1 16.04 19.66 0.67 o -6 10 1 2.76 1.14 0.27 o -5 10 1 67.01 70.37 2.85 o -4 10 1 1.75 1.55 0.40 o -3 10 1 9.70 11.19 0.75 o -2 10 1 6.48 7.25 0.51 o -1 10 1 13.10 14.65 0.75 o 3 -11 2 1.51 0.37 0.37 o 4 -11 2 17.88 19.51 1.67 o 0 -10 2 12.97 14.84 0.50 o 1 -10 2 3.56 4.09 0.52 o 2 -10 2 9.34 8.33 0.57 o 3 -10 2 2.83 2.70 0.37 o 4 -10 2 81.90 90.65 1.82 o 5 -10 2 15.68 12.46 1.12 o 6 -10 2 22.89 25.61 0.79 o -1 -9 2 14.87 15.82 0.59 o 0 -9 2 14.84 16.83 0.59 o 1 -9 2 5.49 6.45 0.44 o 2 -9 2 21.66 22.84 0.70 o 3 -9 2 29.74 32.29 0.84 o 4 -9 2 1.17 0.35 0.30 o 5 -9 2 5.25 5.64 0.40 o 6 -9 2 35.38 35.76 1.02 o 7 -9 2 9.36 7.16 0.45 o -3 -8 2 5.45 5.59 0.66 o -2 -8 2 6.98 6.24 0.59 o -1 -8 2 106.76 101.39 1.95 o 0 -8 2 0.30 0.23 0.21 o 1 -8 2 50.72 59.15 0.92 o 2 -8 2 198.56 219.90 2.53 o 3 -8 2 0.91 1.09 0.24 o 4 -8 2 84.49 94.71 1.26 o 5 -8 2 30.28 30.36 0.68 o 6 -8 2 4.99 5.69 0.37 o 7 -8 2 0.18 0.04 0.17 o -3 -7 2 21.17 22.87 0.99 o -2 -7 2 5.57 4.21 0.49 o -1 -7 2 79.77 69.73 1.06 o 0 -7 2 0.15 0.10 0.12 o 1 -7 2 9.53 12.12 0.41 o 2 -7 2 867.35 841.63 5.67 o 3 -7 2 58.55 54.30 0.71 o 4 -7 2 48.39 49.52 0.79 o 5 -7 2 52.57 47.58 0.67 o 6 -7 2 8.67 9.60 0.38 o 7 -7 2 0.12 0.38 0.27 o -4 -6 2 4.42 4.90 0.49 o -3 -6 2 15.22 15.19 0.82 o -2 -6 2 8.87 8.92 0.60 o -1 -6 2 2.72 3.01 0.26 o 0 -6 2 12.67 12.29 0.33 o 1 -6 2 0.13 0.45 0.20 o 2 -6 2 152.72 152.16 1.41 o 3 -6 2 43.74 41.15 0.54 o 4 -6 2 36.19 35.24 0.47 o 5 -6 2 80.78 70.56 0.73 o 6 -6 2 0.06 0.06 0.15 o 7 -6 2 3.20 3.44 0.29 o 8 -6 2 5.20 5.19 0.47 o -5 -5 2 0.06 0.47 0.33 o -4 -5 2 34.62 36.95 0.99 o -3 -5 2 35.87 34.54 0.91 o -2 -5 2 165.44 160.64 2.30 o -1 -5 2 61.47 51.93 0.61 o 0 -5 2 94.67 103.23 1.08 o 1 -5 2 178.23 205.04 1.69 o 2 -5 2 15.37 16.55 0.24 o 3 -5 2 20.94 28.65 0.39 o 4 -5 2 20.26 25.11 0.39 o 5 -5 2 22.07 18.16 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