#------------------------------------------------------------------------------ #$Date: 2010-11-03 10:57:48 +0200 (Wed, 03 Nov 2010) $ #$Revision: 1704 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2227009.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_2227009_Fobs loop_ _publ_author_name 'Nguyen, Quynh Pham Bao' 'Kang, Sung Ok' 'Kim, Taek Hyeon' _publ_section_title ; Tetrabutylammonium N-benzoyl-6-nitro-1,3-benzothiazol-2-aminide ; _journal_coeditor_code LX2157 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1970 _journal_volume 66 _journal_year 2010 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.699 _cell_angle_gamma 90.000 _cell_length_a 7.9234 _cell_length_b 25.0589 _cell_length_c 15.4916 _exptl_crystal_F_000 1168.00 _reflns_d_resolution_high 0.7488 _[local]_cod_data_source_file lx2157Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' KSO-ma in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 479.90 _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+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -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 3 1 -19 44.49 213.67 89.61 o 5 1 -19 14.67 15.19 105.69 o 4 2 -19 25.16 -9.50 47.74 o 3 3 -19 3.10 0.00 71.22 o 5 3 -19 0.16 39.45 62.53 o 4 4 -19 48.95 101.66 57.96 o 5 5 -19 73.47 131.65 68.18 o 4 6 -19 1.18 27.57 73.52 o 4 8 -19 30.62 87.31 96.50 o 4 0 -18 11.26 -62.03 62.03 o 6 0 -18 10.42 64.33 82.71 o 3 1 -18 35.17 137.20 74.67 o 5 1 -18 11.98 -5.07 54.10 o 4 2 -18 24.04 21.38 74.67 o 6 2 -18 23.21 62.34 98.80 o 3 3 -18 208.46 229.02 67.71 o 5 3 -18 79.44 139.59 58.88 o 4 4 -18 6.05 -21.83 51.70 o 6 4 -18 6.83 38.13 61.28 o 3 5 -18 69.06 43.65 71.22 o 5 5 -18 18.68 -3.45 51.99 o 4 6 -18 65.81 167.10 60.05 o 6 6 -18 41.88 58.64 156.24 o 5 7 -18 13.28 -29.32 53.97 o 4 8 -18 51.93 183.81 89.61 o 5 9 -18 26.59 -68.93 68.93 o 4 10 -18 13.96 -2.30 71.22 o 5 11 -18 21.18 9.19 80.42 o 3 1 -17 8.12 0.00 47.11 o 5 1 -17 19.69 1.23 48.66 o 7 1 -17 18.58 24.12 60.11 o 4 2 -17 18.09 -7.64 49.40 o 6 2 -17 0.18 7.36 47.41 o 3 3 -17 19.72 5.58 45.14 o 5 3 -17 40.67 41.59 55.61 o 7 3 -17 33.78 43.47 60.05 o 4 4 -17 221.03 197.70 68.00 o 6 4 -17 30.41 69.03 103.39 o 3 5 -17 164.18 166.57 58.22 o 5 5 -17 47.60 68.21 56.79 o 4 6 -17 54.14 107.05 51.31 o 6 6 -17 31.08 59.49 60.89 o 3 7 -17 100.26 113.46 52.63 o 5 7 -17 33.84 4.45 50.29 o 4 8 -17 29.16 55.14 47.91 o 6 8 -17 31.07 116.41 91.90 o 5 9 -17 5.72 45.95 78.12 o 4 10 -17 97.73 156.24 91.90 o 6 10 -17 21.16 -34.46 82.71 o 5 11 -17 2.54 34.46 78.12 o 4 12 -17 44.91 87.31 82.71 o 5 13 -17 23.96 -25.27 71.22 o 2 0 -16 39.76 -27.57 45.95 o 4 0 -16 103.68 117.18 78.12 o 6 0 -16 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19 -14 18.66 -50.55 57.44 o 5 19 -14 4.10 63.27 51.16 o 2 20 -14 74.12 89.61 73.52 o 4 20 -14 14.29 -62.03 62.03 o 3 21 -14 4.62 -57.44 57.44 o 2 22 -14 25.14 -29.87 64.33 o 4 22 -14 17.67 -11.49 75.82 o 3 23 -14 13.18 -66.63 68.93 o 2 24 -14 19.11 -52.84 78.12 o 1 1 -13 213.77 287.20 78.12 o 3 1 -13 22.25 -8.83 30.74 o 5 1 -13 458.40 797.35 99.94 o 7 1 -13 71.88 42.67 47.10 o 9 1 -13 36.47 24.99 58.49 o 2 2 -13 325.38 340.91 120.62 o 4 2 -13 179.49 214.77 56.84 o 6 2 -13 46.21 98.80 49.66 o 8 2 -13 22.21 62.03 52.33 o 1 3 -13 125.88 151.64 50.55 o 3 3 -13 15.16 93.48 38.89 o 5 3 -13 93.31 106.05 46.11 o 7 3 -13 14.12 12.57 42.48 o 2 4 -13 199.22 182.74 44.66 o 4 4 -13 341.16 352.92 70.32 o 6 4 -13 42.71 63.82 56.29 o 8 4 -13 7.97 28.88 71.22 o 1 5 -13 82.98 82.71 45.95 o 3 5 -13 53.79 8.33 40.21 o 5 5 -13 43.75 88.06 42.15 o 7 5 -13 28.95 64.02 86.16 o 2 6 -13 205.84 178.82 53.99 o 4 6 -13 318.05 306.67 61.81 o 6 6 -13 13.38 -11.82 38.60 o 8 6 -13 3.19 -10.55 46.28 o 1 7 -13 689.02 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42.15 o 3 11 -12 1927.55 2103.78 104.67 o 5 11 -12 584.74 649.12 91.26 o 7 11 -12 85.96 31.75 44.66 o 2 12 -12 7.69 -9.19 43.65 o 4 12 -12 236.15 268.36 48.69 o 6 12 -12 125.51 105.12 40.84 o 8 12 -12 27.15 -3.93 50.29 o 3 13 -12 378.85 304.36 99.94 o 5 13 -12 91.52 32.96 33.93 o 7 13 -12 14.72 -10.25 40.23 o 2 14 -12 16.31 75.82 57.44 o 4 14 -12 21.38 77.79 58.59 o 6 14 -12 63.32 95.28 40.90 o 8 14 -12 36.66 4.90 49.53 o 3 15 -12 30.75 -36.76 36.76 o 5 15 -12 15.72 -61.67 67.78 o 7 15 -12 51.60 -25.09 40.52 o 2 16 -12 65.01 -6.89 45.95 o 4 16 -12 12.11 -32.37 32.37 o 6 16 -12 0.76 -42.40 44.66 o 1 17 -12 101.44 80.42 62.03 o 3 17 -12 85.91 193.00 87.31 o 5 17 -12 67.58 28.62 111.43 o 7 17 -12 16.09 114.88 80.42 o 2 18 -12 42.86 13.79 62.03 o 4 18 -12 47.55 92.57 47.74 o 6 18 -12 32.29 119.71 56.03 o 1 19 -12 51.72 -36.76 50.55 o 3 19 -12 15.76 -27.57 52.84 o 5 19 -12 4.34 17.03 57.44 o 2 20 -12 10.15 -43.65 43.65 o 4 20 -12 54.90 -4.60 64.33 o 6 20 -12 65.18 170.57 67.06 o 1 21 -12 25.79 52.84 66.63 o 3 21 -12 61.55 -2.30 57.44 o 5 21 -12 15.47 76.71 49.66 o 0 22 -12 30.07 55.14 62.03 o 2 22 -12 73.61 135.56 85.01 o 4 22 -12 44.59 9.19 68.93 o 1 23 -12 74.42 -9.19 50.55 o 3 23 -12 72.54 149.34 87.31 o 5 23 -12 12.10 87.31 78.12 o 0 24 -12 29.93 -36.76 52.84 o 2 24 -12 17.90 82.71 78.12 o 4 24 -12 0.84 -62.03 62.03 o 1 25 -12 15.20 -6.89 59.74 o 3 25 -12 3.23 -2.30 64.33 o 0 26 -12 21.78 18.38 66.63 o 2 26 -12 2.38 32.17 80.42 o 1 27 -12 5.39 -9.19 64.33 o 1 1 -11 321.36 360.71 56.24 o 3 1 -11 2521.86 2543.05 129.09 o 5 1 -11 658.11 734.48 86.00 o 7 1 -11 188.66 145.56 64.33 o 9 1 -11 61.68 6.31 51.16 o 2 2 -11 245.36 293.64 52.63 o 4 2 -11 504.18 469.61 73.11 o 6 2 -11 152.18 122.12 42.48 o 8 2 -11 86.52 64.49 48.41 o 1 3 -11 40.06 24.12 42.51 o 3 3 -11 183.01 115.49 36.53 o 5 3 -11 24.64 72.45 36.53 o 7 3 -11 23.58 1.68 36.31 o 9 3 -11 2.19 -42.85 42.85 o 2 4 -11 189.27 220.93 53.99 o 4 4 -11 480.45 508.75 75.22 o 6 4 -11 90.16 70.77 40.23 o 8 4 -11 93.12 -19.53 80.42 o 1 5 -11 228.57 215.26 47.10 o 3 5 -11 255.39 312.93 55.76 o 5 5 -11 153.36 227.46 45.53 o 7 5 -11 67.23 38.18 41.87 o 9 5 -11 24.00 84.73 53.54 o 2 6 -11 301.48 385.24 60.52 o 4 6 -11 58.58 79.20 28.54 o 6 6 -11 24.53 28.17 45.95 o 8 6 -11 108.48 72.09 44.71 o 1 7 -11 127.95 29.87 39.06 o 3 7 -11 663.42 638.13 71.18 o 5 7 -11 256.91 298.52 48.24 o 7 7 -11 88.51 177.20 72.37 o 9 7 -11 20.05 48.10 49.37 o 2 8 -11 797.26 842.37 71.18 o 4 8 -11 77.27 102.99 32.77 o 6 8 -11 5.94 36.09 28.49 o 8 8 -11 13.65 -40.52 40.52 o 1 9 -11 455.65 425.05 75.82 o 3 9 -11 409.82 489.79 92.16 o 5 9 -11 155.61 141.39 35.77 o 7 9 -11 42.72 84.93 56.29 o 9 9 -11 16.88 -51.99 51.99 o 2 10 -11 755.48 866.57 73.56 o 4 10 -11 125.41 184.74 38.42 o 6 10 -11 268.67 264.56 72.49 o 8 10 -11 83.08 23.30 45.26 o 1 11 -11 221.38 195.29 48.25 o 3 11 -11 104.58 100.11 31.62 o 5 11 -11 335.48 524.63 65.02 o 7 11 -11 63.91 62.57 45.40 o 2 12 -11 1280.00 1229.35 75.27 o 4 12 -11 379.84 391.46 52.96 o 6 12 -11 80.74 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