#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/08/2230883.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_2230883_Fobs loop_ _publ_author_name 'Archana, R.' 'Prabakaran, K.' 'Rajendra Prasad, K. J.' 'Thiruvalluvar, A.' 'Butcher, R. J.' _publ_section_title ; 6-Methyl-2,3,4,9-tetrahydro-1H-carbazole-1-thione ; _journal_coeditor_code TK2746 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1642 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 115.009 _cell_angle_beta 104.901 _cell_angle_gamma 98.074 _cell_length_a 7.0846 _cell_length_b 9.5287 _cell_length_c 9.6384 _exptl_crystal_F_000 228.00 _reflns_d_resolution_high 0.8072 _[local]_cod_data_source_file tk2746Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' psf in P-1 z=2 C13H13NS' _shelx_refln_list_code 4 _shelx_f_calc_maximum 50.34 _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 0.61 0.95 0.17 o 2 0 0 65.13 63.14 1.89 o 3 0 0 6.20 3.28 0.59 o 4 0 0 328.49 328.46 6.74 o 5 0 0 13.50 17.00 1.03 o 6 0 0 0.58 0.46 0.30 o 7 0 0 10.25 12.34 0.62 o 8 0 0 5.56 4.75 0.47 o -8 1 0 13.93 15.69 1.00 o -7 1 0 52.50 60.35 2.53 o -6 1 0 69.05 72.89 2.92 o -5 1 0 64.53 76.68 2.29 o -4 1 0 115.07 121.99 4.05 o -3 1 0 5.90 5.29 0.71 o -2 1 0 211.21 218.71 3.54 o 0 1 0 443.00 416.61 17.83 o 1 1 0 783.77 768.44 4.34 o 2 1 0 458.83 404.66 4.97 o 3 1 0 465.60 427.12 6.48 o 4 1 0 95.16 94.22 3.74 o 5 1 0 128.40 135.51 5.05 o 6 1 0 66.58 71.85 1.95 o 7 1 0 25.18 27.03 0.84 o -8 2 0 0.21 0.42 0.17 o -7 2 0 6.95 7.13 0.86 o -6 2 0 12.96 12.62 0.86 o -5 2 0 119.22 134.09 2.24 o -4 2 0 388.30 407.63 7.44 o -3 2 0 448.29 467.52 6.64 o -2 2 0 981.50 985.15 5.53 o -1 2 0 1098.78 1066.56 4.45 o 0 2 0 76.25 89.72 5.74 o 1 2 0 120.07 122.14 1.52 o 2 2 0 10.78 9.32 0.62 o 3 2 0 152.66 151.11 4.02 o 4 2 0 3.50 1.94 0.35 o 5 2 0 0.05 -0.05 0.13 o 6 2 0 21.09 22.27 0.86 o 7 2 0 48.36 55.22 1.82 o -8 3 0 24.70 24.32 0.92 o -7 3 0 0.53 1.15 0.29 o -6 3 0 113.92 102.19 3.54 o -5 3 0 5.19 6.48 0.51 o -4 3 0 127.15 134.68 4.30 o -3 3 0 73.59 58.60 1.74 o -2 3 0 927.08 997.81 5.34 o -1 3 0 196.79 245.64 3.88 o 0 3 0 1.00 2.05 0.45 o 1 3 0 1352.69 1345.87 5.80 o 2 3 0 0.81 2.49 0.78 o 3 3 0 40.14 54.73 2.50 o 4 3 0 16.48 14.80 0.88 o 5 3 0 141.64 142.31 5.60 o 6 3 0 32.37 33.63 1.22 o -8 4 0 10.28 11.05 0.59 o -7 4 0 72.12 69.95 2.78 o -6 4 0 1.44 1.35 0.33 o -5 4 0 213.61 208.69 2.86 o -4 4 0 146.87 156.44 4.82 o -3 4 0 320.64 385.40 4.65 o -2 4 0 195.85 275.88 3.14 o -1 4 0 31.71 36.21 1.29 o 0 4 0 226.17 251.24 4.51 o 1 4 0 512.17 569.28 6.12 o 2 4 0 266.14 321.33 7.21 o 3 4 0 60.67 62.58 1.60 o 4 4 0 24.92 23.99 1.17 o 5 4 0 26.41 24.60 1.13 o 6 4 0 103.01 112.33 2.89 o -8 5 0 4.22 3.79 0.53 o -7 5 0 72.32 74.06 3.33 o -6 5 0 0.92 0.71 0.28 o -5 5 0 140.11 131.02 2.20 o -4 5 0 68.64 61.39 2.06 o -3 5 0 224.06 224.78 6.43 o -2 5 0 80.72 75.15 3.60 o -1 5 0 195.11 221.13 7.02 o 0 5 0 466.86 523.43 7.68 o 1 5 0 16.54 9.77 1.30 o 2 5 0 26.75 30.23 0.92 o 3 5 0 1.29 0.93 0.29 o 4 5 0 3.75 3.04 0.43 o 5 5 0 3.30 3.43 0.41 o -7 6 0 14.66 13.52 1.17 o -6 6 0 0.37 0.68 0.26 o -5 6 0 0.18 0.07 0.21 o -4 6 0 7.36 8.01 0.64 o -3 6 0 12.53 11.23 0.71 o -2 6 0 14.75 15.03 1.75 o -1 6 0 424.30 414.42 9.05 o 0 6 0 25.50 26.15 1.72 o 1 6 0 2.91 2.54 0.36 o 2 6 0 223.99 214.06 3.21 o 3 6 0 246.94 230.85 6.34 o 4 6 0 3.75 3.49 0.41 o 5 6 0 0.38 0.82 0.27 o -7 7 0 14.22 14.06 1.07 o -6 7 0 0.11 0.19 0.26 o -5 7 0 1.10 1.42 0.46 o -4 7 0 195.91 183.88 10.97 o -3 7 0 90.85 94.07 2.13 o -2 7 0 139.38 139.18 2.60 o -1 7 0 84.70 72.59 2.44 o 0 7 0 152.62 146.93 3.02 o 1 7 0 2.44 1.90 0.38 o 2 7 0 38.19 35.67 1.60 o 3 7 0 3.09 1.94 0.52 o 4 7 0 14.57 15.58 1.06 o -7 8 0 0.11 -0.17 0.17 o -6 8 0 10.32 9.77 0.72 o -5 8 0 1.57 1.05 0.28 o -4 8 0 2.57 2.35 0.39 o -3 8 0 3.68 4.87 0.55 o -2 8 0 209.88 193.30 3.57 o -1 8 0 1.13 1.98 0.40 o 0 8 0 8.98 8.09 0.74 o 1 8 0 11.54 11.49 0.83 o 2 8 0 12.68 12.23 0.78 o 3 8 0 0.20 0.02 0.17 o -6 9 0 0.26 -0.13 0.19 o -5 9 0 68.41 65.89 2.13 o -4 9 0 16.83 20.57 1.03 o -3 9 0 0.53 0.68 0.36 o -2 9 0 2.77 1.06 0.29 o -1 9 0 24.05 22.88 1.16 o 0 9 0 5.46 8.03 0.67 o 1 9 0 0.16 0.21 0.16 o 2 9 0 0.05 -0.04 0.17 o -5 10 0 1.43 1.46 0.30 o -4 10 0 21.82 23.30 1.24 o -3 10 0 2.65 2.43 0.44 o -2 10 0 31.31 38.88 1.75 o -1 10 0 0.06 -0.09 0.19 o 0 10 0 3.77 5.65 0.62 o -1 -10 1 24.34 27.23 1.26 o 0 -10 1 6.86 8.71 0.60 o 1 -10 1 0.33 0.35 0.18 o 2 -10 1 9.12 12.04 1.04 o 3 -10 1 4.78 6.78 0.69 o 4 -10 1 8.13 7.71 0.67 o 5 -10 1 5.41 5.92 0.39 o -3 -9 1 7.23 7.43 0.61 o -2 -9 1 7.24 6.30 0.51 o -1 -9 1 18.55 19.28 1.01 o 0 -9 1 22.04 23.55 1.17 o 1 -9 1 3.14 4.22 0.53 o 2 -9 1 35.80 40.93 1.58 o 3 -9 1 0.43 -0.04 0.14 o 4 -9 1 0.11 0.36 0.27 o 5 -9 1 25.20 26.12 1.07 o -4 -8 1 0.02 -0.05 0.18 o -3 -8 1 5.60 7.05 0.59 o -2 -8 1 90.02 85.93 2.19 o -1 -8 1 5.55 5.29 0.59 o 0 -8 1 19.63 18.93 1.11 o 1 -8 1 0.18 0.19 0.23 o 2 -8 1 383.93 359.29 4.00 o 3 -8 1 8.42 6.44 1.00 o 4 -8 1 23.77 22.55 1.69 o 5 -8 1 8.98 9.60 0.75 o 6 -8 1 18.28 15.13 1.21 o 7 -8 1 6.28 6.11 0.61 o -5 -7 1 8.87 11.57 0.76 o -4 -7 1 17.55 17.00 1.30 o -3 -7 1 65.80 63.68 4.92 o -2 -7 1 30.52 28.84 1.96 o -1 -7 1 8.32 7.55 0.79 o 0 -7 1 28.20 25.35 1.42 o 1 -7 1 63.03 67.10 1.87 o 2 -7 1 7.28 10.89 0.60 o 3 -7 1 44.24 44.42 2.59 o 4 -7 1 126.59 114.13 3.80 o 5 -7 1 77.78 70.72 4.27 o 6 -7 1 8.17 6.58 0.89 o 7 -7 1 26.56 24.17 1.37 o -5 -6 1 0.19 -0.27 0.27 o -4 -6 1 5.26 5.16 0.83 o -3 -6 1 36.09 34.30 3.28 o -2 -6 1 195.77 207.17 5.09 o -1 -6 1 63.64 66.19 2.21 o 0 -6 1 60.18 65.11 3.54 o 1 -6 1 148.89 133.88 5.07 o 2 -6 1 7.80 8.98 1.38 o 3 -6 1 31.29 30.04 1.44 o 4 -6 1 124.55 108.88 2.91 o 5 -6 1 132.14 129.38 5.42 o 6 -6 1 0.38 0.24 0.18 o 7 -6 1 0.77 0.07 0.25 o -6 -5 1 18.40 19.58 1.21 o -5 -5 1 3.63 3.53 0.67 o -4 -5 1 1.98 1.76 0.55 o -3 -5 1 31.87 31.62 1.57 o -2 -5 1 220.16 200.73 6.37 o -1 -5 1 93.93 69.30 3.52 o 0 -5 1 201.42 207.82 5.75 o 1 -5 1 321.92 402.79 8.00 o 2 -5 1 16.01 8.26 0.76 o 3 -5 1 345.70 342.06 17.02 o 4 -5 1 3.67 4.85 0.37 o 5 -5 1 5.54 5.23 0.51 o 6 -5 1 0.15 0.16 0.22 o 7 -5 1 56.70 57.90 3.58 o -6 -4 1 3.01 2.48 0.58 o -5 -4 1 3.63 3.29 0.73 o -4 -4 1 21.51 20.77 1.62 o -3 -4 1 44.09 46.65 1.44 o -2 -4 1 30.71 35.19 1.48 o -1 -4 1 147.48 159.35 5.68 o 0 -4 1 559.90 553.40 3.89 o 1 -4 1 1031.56 1089.36 21.06 o 2 -4 1 0.25 0.26 0.18 o 3 -4 1 4.35 9.63 2.09 o 4 -4 1 46.14 50.31 2.87 o 5 -4 1 91.49 96.17 1.75 o 6 -4 1 18.08 14.86 1.37 o 7 -4 1 5.83 4.94 0.52 o 8 -4 1 23.76 25.46 1.77 o -7 -3 1 17.29 18.30 1.15 o -6 -3 1 26.14 27.13 1.81 o -5 -3 1 23.99 23.44 1.73 o -4 -3 1 2.23 4.24 0.86 o -3 -3 1 157.20 167.27 4.72 o -2 -3 1 469.56 474.14 4.99 o -1 -3 1 331.69 320.48 5.71 o 0 -3 1 95.37 97.23 5.26 o 1 -3 1 651.76 686.80 8.70 o 2 -3 1 320.73 304.07 3.69 o 3 -3 1 0.92 2.69 1.94 o 4 -3 1 0.96 0.64 0.39 o 5 -3 1 4.78 3.66 0.35 o 6 -3 1 18.24 17.57 2.11 o 7 -3 1 1.21 1.29 0.43 o 8 -3 1 12.37 12.09 0.79 o -7 -2 1 4.10 4.47 0.44 o -6 -2 1 10.93 9.40 0.98 o -5 -2 1 26.51 29.32 1.04 o -4 -2 1 71.18 61.03 3.05 o -3 -2 1 0.44 0.62 0.31 o -2 -2 1 10.66 14.72 0.84 o -1 -2 1 294.10 276.06 4.37 o 0 -2 1 1509.02 1314.89 8.54 o 1 -2 1 557.63 613.03 2.87 o 2 -2 1 50.35 51.15 1.92 o 3 -2 1 61.69 61.24 1.85 o 4 -2 1 301.57 279.11 6.30 o 5 -2 1 221.29 217.97 3.86 o 6 -2 1 2.48 2.46 0.59 o 7 -2 1 31.40 33.92 1.92 o 8 -2 1 1.76 1.82 0.42 o -7 -1 1 33.76 35.34 1.32 o -6 -1 1 98.12 105.37 9.18 o -5 -1 1 28.11 31.78 3.01 o -4 -1 1 12.98 10.37 1.23 o -3 -1 1 129.59 124.14 3.47 o -2 -1 1 892.53 844.63 15.77 o -1 -1 1 132.59 140.27 2.47 o 0 -1 1 1403.90 1211.47 5.53 o 1 -1 1 141.19 137.07 2.37 o 2 -1 1 24.08 26.23 1.33 o 3 -1 1 83.24 89.93 3.02 o 4 -1 1 47.07 51.76 2.73 o 5 -1 1 49.10 52.42 1.87 o 6 -1 1 29.68 28.92 1.84 o 7 -1 1 22.53 22.49 1.51 o -8 0 1 6.99 7.27 0.48 o -7 0 1 25.93 28.57 3.01 o -6 0 1 59.79 62.22 2.54 o -5 0 1 134.13 132.88 3.01 o -4 0 1 141.17 122.97 4.06 o -3 0 1 0.29 0.43 0.24 o -2 0 1 259.12 260.35 3.79 o -1 0 1 55.02 51.09 1.15 o 0 0 1 446.38 487.98 3.69 o 2 0 1 0.50 0.47 0.22 o 3 0 1 354.47 342.89 5.92 o 4 0 1 20.14 19.50 1.71 o 5 0 1 8.80 8.58 0.74 o 6 0 1 6.71 7.08 0.94 o 7 0 1 23.24 27.41 1.06 o -8 1 1 1.54 1.22 0.24 o -7 1 1 18.02 18.39 1.43 o -6 1 1 102.79 104.77 4.26 o -5 1 1 0.46 0.44 0.18 o -4 1 1 539.25 538.58 8.39 o -3 1 1 377.75 350.42 5.46 o -2 1 1 158.57 157.12 2.80 o -1 1 1 113.19 107.75 2.31 o 0 1 1 1452.85 1486.70 14.52 o 1 1 1 2071.86 2012.81 5.48 o 2 1 1 94.28 85.74 2.40 o 3 1 1 16.73 14.76 1.27 o 4 1 1 3.19 4.40 0.87 o 5 1 1 18.75 17.27 0.98 o 6 1 1 7.70 7.59 0.63 o 7 1 1 0.90 1.06 0.31 o -8 2 1 0.42 0.29 0.25 o -7 2 1 38.86 38.75 1.90 o -6 2 1 9.33 9.85 0.62 o -5 2 1 12.03 9.02 0.58 o -4 2 1 12.38 14.41 1.38 o -3 2 1 60.05 75.81 2.54 o -2 2 1 31.39 33.61 1.00 o -1 2 1 1023.91 1008.86 8.14 o 0 2 1 531.85 508.92 15.42 o 1 2 1 1.61 1.04 0.16 o 2 2 1 198.67 194.48 3.01 o 3 2 1 230.29 243.26 5.12 o 4 2 1 62.50 60.52 1.76 o 5 2 1 0.02 0.30 0.49 o 6 2 1 3.00 3.47 0.41 o -8 3 1 3.22 3.82 0.58 o -7 3 1 90.48 89.83 2.22 o -6 3 1 5.19 5.66 0.60 o -5 3 1 23.58 23.53 0.81 o -4 3 1 138.01 161.23 3.24 o -3 3 1 215.37 234.51 6.64 o -2 3 1 1.45 3.11 1.97 o -1 3 1 190.69 199.44 3.60 o 0 3 1 865.20 929.87 6.68 o 1 3 1 141.71 139.59 5.60 o 2 3 1 49.98 57.28 2.61 o 3 3 1 3.42 4.23 0.39 o 4 3 1 9.67 9.93 0.75 o 5 3 1 10.00 10.37 0.83 o 6 3 1 1.24 1.17 0.34 o -8 4 1 0.08 -0.01 0.28 o -7 4 1 0.47 0.63 0.24 o -6 4 1 122.72 118.98 2.98 o -5 4 1 32.25 28.00 0.91 o -4 4 1 120.88 131.22 4.18 o -3 4 1 2.84 3.65 0.67 o -2 4 1 627.05 673.87 15.76 o -1 4 1 10.18 28.00 1.28 o 0 4 1 150.57 185.67 3.43 o 1 4 1 35.34 39.81 1.74 o 2 4 1 40.58 36.46 1.07 o 3 4 1 108.77 96.90 1.92 o 4 4 1 12.79 11.94 0.84 o 5 4 1 2.20 2.45 0.39 o -8 5 1 5.09 5.12 0.63 o -7 5 1 21.62 21.06 1.88 o -6 5 1 8.01 9.19 0.77 o -5 5 1 21.75 21.74 0.96 o -4 5 1 420.82 398.15 4.40 o -3 5 1 107.34 91.56 4.23 o -2 5 1 23.73 29.95 1.45 o -1 5 1 54.18 64.15 2.20 o 0 5 1 142.72 156.96 5.03 o 1 5 1 116.87 123.96 1.62 o 2 5 1 13.63 15.87 0.66 o 3 5 1 53.70 53.36 1.46 o 4 5 1 8.92 9.94 0.73 o 5 5 1 1.34 1.55 0.34 o -8 6 1 0.05 0.16 0.16 o -7 6 1 16.67 15.43 1.72 o -6 6 1 88.41 82.15 2.22 o -5 6 1 34.55 28.74 1.34 o -4 6 1 209.06 201.08 4.08 o -3 6 1 124.02 118.85 2.53 o -2 6 1 37.38 32.49 1.87 o -1 6 1 0.49 0.16 0.20 o 0 6 1 40.07 35.59 1.06 o 1 6 1 19.80 18.02 0.85 o 2 6 1 0.50 0.19 0.14 o 3 6 1 36.28 34.07 1.35 o 4 6 1 22.89 20.82 0.87 o -7 7 1 1.85 3.28 0.38 o -6 7 1 7.20 6.90 0.61 o -5 7 1 22.02 17.84 2.35 o -4 7 1 10.05 11.94 0.87 o -3 7 1 55.31 50.33 2.76 o -2 7 1 0.25 0.31 0.24 o -1 7 1 378.64 333.52 4.66 o 0 7 1 1.47 1.37 0.36 o 1 7 1 15.37 14.17 0.94 o 2 7 1 19.45 18.30 0.98 o 3 7 1 59.70 56.34 2.11 o -6 8 1 2.19 0.79 0.35 o -5 8 1 0.64 0.67 0.21 o -4 8 1 14.47 14.58 1.33 o -3 8 1 0.17 0.50 0.39 o -2 8 1 0.33 1.56 0.35 o -1 8 1 57.04 52.57 1.84 o 0 8 1 6.78 6.74 0.64 o 1 8 1 14.49 15.11 0.88 o 2 8 1 3.37 3.57 0.55 o -5 9 1 3.28 4.10 0.58 o -4 9 1 34.37 41.41 1.98 o -3 9 1 4.14 3.73 0.67 o -2 9 1 17.14 18.58 1.46 o -1 9 1 7.94 8.07 0.93 o 0 9 1 0.04 -0.03 0.21 o 1 9 1 0.63 1.11 0.30 o -4 10 1 10.16 11.83 0.74 o -3 10 1 44.49 56.14 1.76 o -2 10 1 0.04 0.14 0.18 o -1 10 1 4.28 5.80 0.56 o -2 -10 2 9.58 10.75 0.52 o -1 -10 2 2.98 2.74 0.34 o 0 -10 2 6.96 6.28 0.55 o 1 -10 2 15.26 21.86 1.42 o 2 -10 2 25.99 26.03 1.44 o 3 -10 2 2.11 1.60 0.40 o 4 -10 2 4.21 5.38 0.66 o 5 -10 2 5.85 6.42 0.64 o -3 -9 2 1.68 1.06 0.23 o -2 -9 2 1.17 1.12 0.42 o -1 -9 2 25.67 23.60 1.15 o 0 -9 2 45.08 42.62 2.27 o 1 -9 2 8.46 7.56 0.53 o 2 -9 2 1.39 1.71 1.47 o 3 -9 2 95.72 93.08 3.31 o 4 -9 2 0.10 -0.16 0.23 o 5 -9 2 1.05 0.93 0.27 o 6 -9 2 5.84 4.54 0.58 o -4 -8 2 8.70 9.89 0.88 o -3 -8 2 38.75 38.52 1.78 o -2 -8 2 6.19 8.92 1.07 o -1 -8 2 43.71 39.82 2.21 o 0 -8 2 4.65 5.34 0.94 o 1 -8 2 165.90 183.32 5.67 o 2 -8 2 72.31 65.61 1.96 o 3 -8 2 101.71 85.58 3.31 o 4 -8 2 26.67 22.20 1.72 o 5 -8 2 75.53 67.50 2.89 o 6 -8 2 0.51 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