#------------------------------------------------------------------------------ #$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $ #$Revision: 819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2221946.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_2221946_Fobs loop_ _publ_author_name 'Khan, Mahmood-ul-Hassan' 'Hameed, Shahid' 'Akhtar, Tashfeen' 'Masuda, Jason D.' _publ_section_title ; 3-Methylthiobenzamide ; _journal_coeditor_code BT2967 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1446 _journal_volume 65 _journal_year 2009 _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 97.186 _cell_angle_gamma 90.000 _cell_length_a 7.7167 _cell_length_b 10.2674 _cell_length_c 10.1003 _exptl_crystal_F_000 320.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file bt2967Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' j in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 127.83 _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 1148.92 1167.73 14.77 o 2 0 0 809.29 857.99 11.00 o 3 0 0 166.43 157.22 2.77 o 4 0 0 414.71 454.13 6.64 o 5 0 0 0.27 0.24 0.80 o 6 0 0 34.51 36.43 2.36 o 7 0 0 23.09 30.36 3.58 o 8 0 0 42.91 38.24 2.07 o 9 0 0 4.74 3.94 1.33 o 1 1 0 320.60 334.97 2.13 o 2 1 0 4240.58 3884.61 32.60 o 3 1 0 0.69 0.73 0.20 o 4 1 0 52.85 50.20 0.91 o 5 1 0 220.87 200.58 2.69 o 6 1 0 140.14 140.50 2.73 o 7 1 0 3.60 1.58 0.87 o 8 1 0 4.07 4.94 1.68 o 9 1 0 4.11 1.40 0.89 o 0 2 0 1418.86 1408.32 16.64 o 1 2 0 1342.49 1376.17 8.36 o 2 2 0 660.23 683.05 4.32 o 3 2 0 118.89 152.16 1.33 o 4 2 0 10.11 8.37 0.38 o 5 2 0 2.72 2.22 0.50 o 6 2 0 2.66 2.46 0.68 o 7 2 0 2.72 3.13 0.77 o 8 2 0 7.93 6.49 0.93 o 9 2 0 2.02 2.04 1.07 o 1 3 0 666.61 658.69 4.18 o 2 3 0 578.78 604.80 3.90 o 3 3 0 32.16 38.70 0.66 o 4 3 0 13.28 10.05 0.40 o 5 3 0 39.08 39.56 0.96 o 6 3 0 173.39 166.77 2.29 o 7 3 0 2.27 1.18 0.60 o 8 3 0 0.17 -0.52 0.77 o 9 3 0 1.32 -0.41 0.96 o 0 4 0 2563.93 2409.73 28.55 o 1 4 0 547.43 538.13 4.10 o 2 4 0 269.93 340.37 2.41 o 3 4 0 23.17 14.68 0.43 o 4 4 0 205.43 189.63 1.69 o 5 4 0 2.60 3.93 0.48 o 6 4 0 13.89 15.69 0.84 o 7 4 0 57.58 62.42 1.72 o 8 4 0 44.08 46.53 1.66 o 9 4 0 1.57 2.12 1.21 o 1 5 0 18.47 13.22 0.51 o 2 5 0 1215.12 1237.67 8.32 o 3 5 0 335.75 348.51 2.59 o 4 5 0 62.57 60.06 1.28 o 5 5 0 371.35 385.08 3.25 o 6 5 0 29.35 33.32 1.12 o 7 5 0 3.10 2.45 0.83 o 8 5 0 2.32 0.41 0.87 o 9 5 0 0.14 0.19 1.07 o 0 6 0 227.47 236.05 3.92 o 1 6 0 19.73 22.64 0.71 o 2 6 0 13.25 18.05 0.56 o 3 6 0 13.49 15.79 0.58 o 4 6 0 3.03 2.74 0.43 o 5 6 0 111.51 115.86 1.65 o 6 6 0 21.34 22.14 1.04 o 7 6 0 19.31 20.95 1.21 o 8 6 0 0.54 1.45 0.83 o 1 7 0 318.98 296.88 3.01 o 2 7 0 283.01 284.41 2.65 o 3 7 0 97.70 94.47 1.54 o 4 7 0 44.52 40.23 1.28 o 5 7 0 57.30 61.45 1.39 o 6 7 0 67.82 68.00 1.71 o 7 7 0 6.70 4.86 0.87 o 8 7 0 2.42 0.63 1.84 o 0 8 0 173.27 178.23 3.63 o 1 8 0 631.83 596.65 6.04 o 2 8 0 64.13 67.53 1.62 o 3 8 0 78.06 74.39 1.65 o 4 8 0 203.60 201.47 3.26 o 5 8 0 94.29 86.28 2.99 o 6 8 0 1.41 1.63 0.88 o 7 8 0 66.02 65.72 3.58 o 1 9 0 171.89 170.12 2.59 o 2 9 0 0.04 -0.73 0.77 o 3 9 0 30.81 27.90 1.55 o 4 9 0 0.00 -0.07 0.82 o 5 9 0 53.15 51.82 1.81 o 6 9 0 17.99 20.09 1.35 o 7 9 0 0.31 -0.15 2.02 o 0 10 0 3.31 1.62 1.44 o 1 10 0 7.22 7.22 0.86 o 2 10 0 96.09 92.38 1.99 o 3 10 0 65.13 61.50 1.70 o 4 10 0 15.65 11.94 1.29 o 5 10 0 4.14 2.74 1.00 o 6 10 0 2.29 0.66 1.01 o 1 11 0 28.81 29.02 1.31 o 2 11 0 5.83 4.61 0.82 o 3 11 0 3.43 3.43 0.86 o 4 11 0 0.04 1.12 0.99 o 5 11 0 2.02 1.72 1.05 o 0 12 0 159.99 164.27 4.12 o 1 12 0 99.16 105.33 2.38 o 2 12 0 2.03 1.77 0.88 o 3 12 0 70.44 72.51 2.35 o 4 12 0 25.93 32.15 1.98 o 1 13 0 72.45 81.54 2.33 o 2 13 0 47.86 45.89 2.49 o -9 1 1 4.38 5.65 1.13 o -8 1 1 6.31 8.39 1.25 o -7 1 1 35.85 40.76 1.45 o -6 1 1 56.40 58.14 1.96 o -5 1 1 158.04 168.02 2.43 o -4 1 1 357.74 364.63 3.36 o -3 1 1 83.54 86.79 1.04 o -2 1 1 16339.38 10699.00 164.95 o -1 1 1 4072.77 3453.20 29.20 o 0 1 1 1370.02 1282.57 17.78 o 1 1 1 278.51 317.53 2.35 o 2 1 1 222.75 216.33 2.40 o 3 1 1 721.48 742.18 6.76 o 4 1 1 0.10 -0.04 0.31 o 5 1 1 9.07 9.83 0.70 o 6 1 1 33.73 35.29 1.26 o 7 1 1 88.61 89.65 2.45 o 8 1 1 10.10 7.96 1.46 o 9 1 1 1.43 0.20 0.83 o -9 2 1 12.72 17.55 1.27 o -8 2 1 20.89 17.41 1.16 o -7 2 1 60.76 56.65 1.66 o -6 2 1 31.55 36.39 1.32 o -5 2 1 100.24 108.34 1.59 o -4 2 1 1807.93 1770.02 12.78 o -3 2 1 1114.48 1084.63 6.79 o -2 2 1 320.50 290.44 2.02 o -1 2 1 982.51 981.58 6.02 o 0 2 1 55.35 81.87 0.84 o 1 2 1 914.60 1005.81 7.08 o 2 2 1 30.59 23.24 0.47 o 3 2 1 386.55 408.98 3.17 o 4 2 1 1076.42 1029.36 9.87 o 5 2 1 518.70 542.03 5.70 o 6 2 1 0.95 2.29 0.68 o 7 2 1 18.35 15.16 0.99 o 8 2 1 29.74 32.98 1.47 o 9 2 1 21.05 17.71 1.51 o -9 3 1 24.24 26.82 1.68 o -8 3 1 0.66 2.57 0.81 o -7 3 1 26.99 32.49 1.13 o -6 3 1 37.36 33.90 1.14 o -5 3 1 8.07 9.55 0.59 o -4 3 1 21.55 30.40 0.63 o -3 3 1 490.58 566.04 3.76 o -2 3 1 272.36 273.05 1.96 o -1 3 1 1019.43 1016.39 6.29 o 0 3 1 1362.45 1332.30 11.29 o 1 3 1 51.10 46.21 0.62 o 2 3 1 3.05 8.79 0.45 o 3 3 1 576.10 590.11 3.90 o 4 3 1 8.18 8.47 0.52 o 5 3 1 0.02 0.51 0.50 o 6 3 1 125.64 125.43 2.20 o 7 3 1 15.43 14.98 1.28 o 8 3 1 100.45 101.84 2.25 o 9 3 1 2.05 3.32 2.03 o -9 4 1 0.14 0.61 1.12 o -8 4 1 2.55 2.76 0.98 o -7 4 1 9.61 11.53 1.08 o -6 4 1 4.75 6.27 0.81 o -5 4 1 0.02 -0.41 0.41 o -4 4 1 166.95 173.01 1.58 o -3 4 1 148.91 144.83 1.32 o -2 4 1 0.09 2.47 0.26 o -1 4 1 25.90 26.49 0.52 o 0 4 1 15.88 18.25 0.63 o 1 4 1 1451.11 1518.02 10.69 o 2 4 1 33.39 47.39 0.69 o 3 4 1 322.78 358.61 2.59 o 4 4 1 54.67 61.81 0.99 o 5 4 1 1.16 0.89 0.50 o 6 4 1 14.13 15.02 0.98 o 7 4 1 5.88 6.59 0.86 o 8 4 1 1.65 1.22 0.85 o 9 4 1 5.17 5.74 1.39 o -9 5 1 0.60 0.13 1.08 o -8 5 1 26.02 30.34 1.64 o -7 5 1 26.03 31.82 2.93 o -6 5 1 1.00 1.66 0.55 o -5 5 1 69.18 59.11 1.08 o -4 5 1 6.80 4.82 0.43 o -3 5 1 60.36 72.00 0.94 o -2 5 1 34.03 28.42 0.67 o -1 5 1 409.94 412.78 3.64 o 0 5 1 450.27 541.88 5.15 o 1 5 1 168.53 180.30 1.88 o 2 5 1 600.36 605.45 4.32 o 3 5 1 11.64 10.30 0.46 o 4 5 1 23.27 22.50 0.68 o 5 5 1 0.82 0.04 0.59 o 6 5 1 36.74 36.73 1.32 o 7 5 1 0.13 -0.70 0.70 o 8 5 1 1.25 2.53 1.05 o 9 5 1 1.79 2.93 1.06 o -8 6 1 1.06 -0.81 1.28 o -7 6 1 51.35 52.51 1.63 o -6 6 1 99.56 104.69 1.63 o -5 6 1 52.73 53.42 1.06 o -4 6 1 227.53 226.82 2.01 o -3 6 1 631.99 599.49 4.16 o -2 6 1 568.91 563.30 4.15 o -1 6 1 3.47 2.62 0.43 o 0 6 1 1059.94 1041.70 9.36 o 1 6 1 585.19 571.90 5.55 o 2 6 1 2.60 5.59 0.50 o 3 6 1 445.92 465.31 4.49 o 4 6 1 469.36 460.91 5.28 o 5 6 1 88.24 93.90 1.95 o 6 6 1 61.50 53.05 1.38 o 7 6 1 3.35 6.55 1.08 o 8 6 1 9.14 9.68 1.30 o -8 7 1 3.15 5.35 1.44 o -7 7 1 37.09 30.36 1.43 o -6 7 1 12.25 12.26 0.76 o -5 7 1 11.48 13.44 0.72 o -4 7 1 52.85 51.74 0.99 o -3 7 1 41.31 44.88 1.00 o -2 7 1 180.58 188.00 2.58 o -1 7 1 513.37 507.28 5.18 o 0 7 1 319.40 299.46 3.45 o 1 7 1 71.14 78.05 1.60 o 2 7 1 333.93 301.65 3.10 o 3 7 1 347.98 340.48 3.68 o 4 7 1 133.26 124.16 2.09 o 5 7 1 97.24 96.93 1.90 o 6 7 1 66.56 67.34 2.03 o 7 7 1 4.08 3.77 1.34 o 8 7 1 0.00 0.81 2.02 o -8 8 1 0.60 0.81 1.73 o -7 8 1 0.17 1.88 0.90 o -6 8 1 7.23 9.06 0.90 o -5 8 1 0.64 1.44 0.68 o -4 8 1 15.76 16.88 1.15 o -3 8 1 20.92 16.93 0.96 o -2 8 1 0.81 -0.37 0.55 o -1 8 1 17.59 15.71 1.13 o 0 8 1 85.09 85.54 1.77 o 1 8 1 1.56 0.08 0.70 o 2 8 1 147.49 137.44 2.30 o 3 8 1 3.21 2.87 0.62 o 4 8 1 2.42 2.22 0.68 o 5 8 1 12.65 9.82 0.90 o 6 8 1 3.32 2.32 0.97 o 7 8 1 0.94 -0.89 0.89 o -7 9 1 1.90 -0.63 2.42 o -6 9 1 9.26 10.11 1.62 o -5 9 1 10.99 8.18 1.06 o -4 9 1 16.91 21.06 1.28 o -3 9 1 17.60 22.63 1.33 o -2 9 1 12.51 11.06 0.98 o -1 9 1 174.85 171.41 2.62 o 0 9 1 260.31 269.94 5.01 o 1 9 1 41.08 36.88 1.32 o 2 9 1 367.31 346.97 4.14 o 3 9 1 196.65 174.87 2.66 o 4 9 1 1.59 0.19 0.94 o 5 9 1 27.62 27.86 1.40 o 6 9 1 25.87 25.84 1.87 o 7 9 1 1.02 1.33 1.25 o -6 10 1 7.12 8.38 1.19 o -5 10 1 0.73 1.62 0.94 o -4 10 1 1.73 0.96 0.89 o -3 10 1 205.96 196.29 3.28 o -2 10 1 149.35 143.21 3.96 o -1 10 1 3.27 2.73 0.85 o 0 10 1 38.47 35.93 1.34 o 1 10 1 30.41 29.57 1.25 o 2 10 1 49.29 54.43 1.58 o 3 10 1 11.59 9.77 0.94 o 4 10 1 142.80 136.53 2.91 o 5 10 1 28.46 34.09 1.66 o 6 10 1 3.95 6.13 1.73 o -5 11 1 65.17 70.88 2.30 o -4 11 1 75.42 75.00 2.89 o -3 11 1 33.53 38.52 1.48 o -2 11 1 74.02 74.68 1.90 o -1 11 1 95.13 94.38 2.10 o 0 11 1 7.17 8.29 0.95 o 1 11 1 39.43 37.31 2.16 o 2 11 1 45.09 43.46 1.54 o 3 11 1 1.80 1.59 0.93 o 4 11 1 13.91 14.55 1.32 o 5 11 1 1.66 2.11 1.08 o -4 12 1 2.12 2.46 1.10 o -3 12 1 1.32 4.30 0.91 o -2 12 1 0.15 1.11 0.83 o -1 12 1 23.60 26.51 1.35 o 0 12 1 27.80 29.81 1.40 o 1 12 1 9.47 9.17 1.57 o 2 12 1 6.29 6.22 0.96 o 3 12 1 0.31 1.95 1.00 o 4 12 1 0.01 0.14 0.99 o -2 13 1 48.46 57.07 2.72 o -1 13 1 33.19 37.94 1.63 o 0 13 1 1.98 3.76 0.97 o 1 13 1 1.19 0.97 0.91 o -10 0 2 0.18 2.19 1.85 o -9 0 2 23.44 28.98 2.02 o -8 0 2 4.84 1.82 1.22 o -7 0 2 102.25 100.20 3.58 o -6 0 2 149.76 143.39 3.38 o -5 0 2 41.21 42.97 1.88 o -4 0 2 719.41 800.60 10.96 o -3 0 2 4306.28 4038.80 50.08 o -2 0 2 963.25 968.31 15.86 o -1 0 2 745.93 794.69 10.14 o 2 0 2 655.09 635.33 6.61 o 3 0 2 1506.13 1582.45 23.39 o 4 0 2 0.11 -0.34 0.44 o 5 0 2 717.22 745.55 10.54 o 6 0 2 138.72 131.47 3.24 o 7 0 2 21.06 25.03 1.66 o 8 0 2 41.49 44.96 2.18 o 9 0 2 51.50 47.07 2.58 o -9 1 2 3.62 2.48 0.90 o -8 1 2 2.09 2.36 1.00 o -7 1 2 35.87 38.34 1.87 o -6 1 2 50.49 37.68 1.39 o -5 1 2 472.44 484.63 5.24 o -4 1 2 48.16 39.95 1.09 o -3 1 2 203.25 178.60 2.51 o -2 1 2 2941.63 2746.72 19.31 o -1 1 2 2595.95 2559.99 33.91 o 0 1 2 104.58 123.32 1.27 o 1 1 2 49.01 52.35 0.91 o 2 1 2 659.96 642.04 5.26 o 3 1 2 1127.42 1222.95 8.85 o 4 1 2 33.74 22.47 0.67 o 5 1 2 24.25 30.27 1.06 o 6 1 2 6.50 6.88 0.80 o 7 1 2 81.50 79.70 1.86 o 8 1 2 9.95 8.34 0.92 o 9 1 2 12.99 15.54 1.45 o -9 2 2 0.00 -0.81 0.88 o -8 2 2 0.01 -0.30 0.76 o -7 2 2 28.75 26.35 1.19 o -6 2 2 38.35 36.81 1.67 o -5 2 2 76.66 82.98 1.21 o -4 2 2 1084.94 1164.93 7.91 o -3 2 2 77.11 74.95 0.82 o -2 2 2 939.34 1044.02 6.49 o -1 2 2 162.17 175.47 1.30 o 0 2 2 428.76 425.85 3.41 o 1 2 2 4.49 8.39 0.50 o 2 2 2 1.45 2.31 0.27 o 3 2 2 13.63 10.11 0.43 o 4 2 2 30.05 27.52 0.78 o 5 2 2 19.70 18.93 1.05 o 6 2 2 62.35 64.76 1.57 o 7 2 2 17.78 18.78 1.06 o 8 2 2 42.22 45.77 2.66 o 9 2 2 11.12 11.19 1.44 o -9 3 2 1.04 0.94 0.88 o -8 3 2 1.09 0.39 0.79 o -7 3 2 13.26 16.03 1.05 o -6 3 2 16.88 15.68 0.84 o -5 3 2 240.68 234.66 2.92 o -4 3 2 88.99 87.21 1.03 o -3 3 2 658.55 698.73 4.57 o -2 3 2 196.00 189.24 1.47 o -1 3 2 1.73 2.28 0.24 o 0 3 2 202.66 231.42 2.30 o 1 3 2 399.30 459.30 3.82 o 2 3 2 505.09 524.49 4.09 o 3 3 2 928.08 993.77 6.76 o 4 3 2 97.56 104.13 1.43 o 5 3 2 31.75 29.55 1.15 o 6 3 2 56.70 59.72 1.81 o 7 3 2 59.06 56.62 1.96 o 8 3 2 13.97 13.90 1.36 o 9 3 2 0.15 1.27 1.25 o -9 4 2 12.16 17.49 1.51 o -8 4 2 0.72 0.96 0.83 o -7 4 2 5.35 6.16 1.20 o -6 4 2 24.32 25.83 0.90 o -5 4 2 233.18 249.16 2.31 o -4 4 2 90.50 90.43 1.08 o -3 4 2 622.50 640.66 4.28 o -2 4 2 775.95 798.56 5.14 o -1 4 2 245.54 257.37 2.01 o 0 4 2 170.57 165.08 1.93 o 1 4 2 1198.96 1238.26 8.84 o 2 4 2 834.96 791.48 5.80 o 3 4 2 497.62 574.12 4.13 o 4 4 2 71.18 69.73 1.12 o 5 4 2 116.57 110.40 1.74 o 6 4 2 28.60 31.41 1.26 o 7 4 2 2.91 3.59 0.82 o 8 4 2 1.27 2.92 1.25 o 9 4 2 4.52 5.53 1.35 o -9 5 2 0.29 0.70 1.02 o -8 5 2 26.56 33.58 2.17 o -7 5 2 2.27 3.29 0.81 o -6 5 2 27.32 28.08 0.82 o -5 5 2 121.67 125.08 1.54 o -4 5 2 288.90 279.68 2.27 o -3 5 2 87.68 86.53 1.04 o -2 5 2 22.99 26.67 0.59 o -1 5 2 1422.12 1395.81 9.96 o 0 5 2 80.26 70.24 1.25 o 1 5 2 202.58 255.81 2.36 o 2 5 2 196.13 191.64 1.79 o 3 5 2 148.73 132.84 1.54 o 4 5 2 60.23 56.94 1.26 o 5 5 2 27.45 27.19 1.05 o 6 5 2 4.18 4.59 0.77 o 7 5 2 37.98 37.82 1.54 o 8 5 2 57.97 56.19 1.84 o -8 6 2 4.04 2.96 1.08 o -7 6 2 14.31 13.26 1.47 o -6 6 2 1.22 1.31 0.50 o -5 6 2 1.97 0.81 0.50 o -4 6 2 0.61 0.76 0.43 o -3 6 2 138.67 132.14 1.39 o -2 6 2 34.80 30.27 0.68 o -1 6 2 190.19 204.95 2.55 o 0 6 2 21.06 29.43 0.97 o 1 6 2 83.65 81.78 1.53 o 2 6 2 9.92 9.87 0.71 o 3 6 2 15.50 18.52 0.77 o 4 6 2 49.50 51.39 1.41 o 5 6 2 8.10 6.04 0.76 o 6 6 2 9.32 9.36 1.08 o 7 6 2 2.41 2.52 1.38 o 8 6 2 1.28 -0.11 1.41 o -8 7 2 1.44 0.78 1.96 o -7 7 2 0.62 1.76 1.10 o -6 7 2 9.81 10.04 0.79 o -5 7 2 86.77 84.17 1.44 o -4 7 2 243.72 241.01 2.32 o -3 7 2 230.96 223.12 2.14 o -2 7 2 433.69 426.38 4.03 o -1 7 2 81.86 79.37 2.36 o 0 7 2 3.63 5.60 0.83 o 1 7 2 13.41 15.08 0.92 o 2 7 2 88.37 83.67 1.78 o 3 7 2 197.10 197.14 2.46 o 4 7 2 147.40 136.64 2.24 o 5 7 2 3.74 4.18 0.87 o 6 7 2 11.23 13.43 1.24 o 7 7 2 14.34 13.07 1.63 o 8 7 2 4.91 2.33 1.54 o -8 8 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