#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/38/2233804.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_2233804_Fobs loop_ _publ_author_name 'Bulhosa, Maria C. S.' 'Gervini, Vanessa Carratu' 'Bresolin, Leandro' 'Locatelli, Aline' 'de Oliveira, Adriano Bof' _publ_section_title ; N'-[3-(Hydroxyimino)butan-2-ylidene]-4-methylbenzene-1-sulfonohydrazide ; _journal_coeditor_code FY2042 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o592 _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 83.586 _cell_angle_beta 77.453 _cell_angle_gamma 87.688 _cell_length_a 5.5740 _cell_length_b 10.4354 _cell_length_c 11.3997 _exptl_crystal_F_000 284.00 _reflns_d_resolution_high 0.7488 _[local]_cod_data_source_file fy2042Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P-1 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 83.83 _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, -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 35.75 38.16 0.23 o 2 0 0 242.77 249.39 1.31 o 3 0 0 94.64 86.04 0.87 o 4 0 0 78.71 76.50 0.72 o 5 0 0 12.00 10.54 0.32 o 6 0 0 79.91 81.10 1.08 o 7 0 0 20.10 18.91 0.68 o -7 1 0 1.39 2.49 0.53 o -6 1 0 62.35 57.91 0.92 o -5 1 0 8.04 7.16 0.36 o -4 1 0 0.92 1.01 0.15 o -3 1 0 211.57 265.68 1.68 o -2 1 0 212.29 225.04 1.30 o -1 1 0 254.54 244.90 1.04 o 0 1 0 1311.11 1353.42 8.86 o 1 1 0 772.16 819.17 8.82 o 2 1 0 330.16 315.78 1.82 o 3 1 0 3.45 7.03 0.16 o 4 1 0 16.36 16.24 0.35 o 5 1 0 12.16 12.07 0.32 o 6 1 0 2.66 3.30 0.27 o 7 1 0 7.44 7.72 0.40 o -7 2 0 11.00 14.08 0.83 o -6 2 0 36.23 34.23 1.09 o -5 2 0 3.43 3.44 0.53 o -4 2 0 18.49 19.02 0.41 o -3 2 0 89.74 111.08 1.15 o -2 2 0 113.85 93.86 0.74 o -1 2 0 712.06 758.82 4.61 o 0 2 0 169.98 158.91 0.82 o 1 2 0 7027.52 7020.55 110.57 o 2 2 0 1.35 0.30 0.07 o 3 2 0 183.56 223.44 2.22 o 4 2 0 122.73 111.74 0.79 o 5 2 0 17.40 14.43 0.35 o 6 2 0 10.56 10.66 0.36 o 7 2 0 32.41 32.56 0.67 o -7 3 0 20.12 23.51 1.06 o -6 3 0 74.30 70.86 1.83 o -5 3 0 515.68 509.19 5.10 o -4 3 0 97.04 95.53 1.04 o -3 3 0 375.88 428.14 2.64 o -2 3 0 482.63 472.41 3.06 o -1 3 0 156.09 168.32 2.33 o 0 3 0 45.30 46.37 0.37 o 1 3 0 1155.53 1270.80 8.61 o 2 3 0 255.56 270.85 4.98 o 3 3 0 26.68 15.78 0.18 o 4 3 0 66.71 67.77 0.54 o 5 3 0 8.82 7.00 0.25 o 6 3 0 9.95 9.77 0.38 o 7 3 0 1.57 1.75 0.43 o -6 4 0 27.93 24.85 1.04 o -5 4 0 43.86 43.29 1.00 o -4 4 0 79.50 84.34 1.13 o -3 4 0 387.01 342.15 2.21 o -2 4 0 1.72 1.42 0.17 o -1 4 0 1157.63 1245.14 6.94 o 0 4 0 333.21 341.06 2.35 o 1 4 0 1.73 3.03 0.11 o 2 4 0 1128.10 1179.18 8.90 o 3 4 0 17.24 17.34 1.05 o 4 4 0 22.10 23.63 0.40 o 5 4 0 0.58 0.56 0.12 o 6 4 0 25.40 25.73 0.64 o -6 5 0 16.04 16.60 0.93 o -5 5 0 63.55 65.20 1.30 o -4 5 0 509.24 503.81 4.70 o -3 5 0 822.26 797.29 6.02 o -2 5 0 203.95 220.63 2.09 o -1 5 0 21.22 28.94 0.50 o 0 5 0 0.12 4.76 0.16 o 1 5 0 130.56 144.12 1.01 o 2 5 0 114.12 121.22 1.30 o 3 5 0 107.35 99.06 2.67 o 4 5 0 19.77 17.65 0.40 o 5 5 0 18.77 18.78 0.72 o 6 5 0 32.38 33.64 0.62 o -6 6 0 1.81 1.24 0.51 o -5 6 0 0.10 -0.23 0.32 o -4 6 0 0.31 0.11 0.27 o -3 6 0 670.33 649.49 5.44 o -2 6 0 92.48 92.87 1.03 o -1 6 0 208.35 261.30 1.83 o 0 6 0 124.30 161.02 1.11 o 1 6 0 95.87 91.87 0.92 o 2 6 0 0.83 0.68 0.11 o 3 6 0 3.62 5.87 0.27 o 4 6 0 45.46 40.47 0.71 o 5 6 0 19.18 19.66 1.47 o 6 6 0 10.93 10.75 0.65 o -6 7 0 63.35 69.69 1.91 o -5 7 0 16.83 17.57 0.82 o -4 7 0 103.47 105.22 1.50 o -3 7 0 272.93 273.04 2.69 o -2 7 0 62.28 57.83 0.90 o -1 7 0 23.37 21.59 0.44 o 0 7 0 59.63 56.49 0.61 o 1 7 0 87.15 69.87 0.81 o 2 7 0 10.24 8.51 0.24 o 3 7 0 71.60 78.37 0.80 o 4 7 0 28.92 25.52 0.63 o 5 7 0 4.49 4.42 0.91 o 6 7 0 28.16 27.79 1.42 o -5 8 0 2.60 2.94 0.57 o -4 8 0 0.64 0.19 0.31 o -3 8 0 0.40 0.02 0.24 o -2 8 0 123.86 130.78 1.57 o -1 8 0 64.42 63.67 0.82 o 0 8 0 12.00 9.76 0.30 o 1 8 0 453.86 468.01 3.37 o 2 8 0 71.08 65.52 0.76 o 3 8 0 2.46 3.05 0.15 o 4 8 0 50.92 50.67 1.57 o 5 8 0 0.03 -0.07 0.63 o 6 8 0 4.47 3.51 0.28 o -5 9 0 39.26 44.58 1.26 o -4 9 0 10.93 9.69 0.66 o -3 9 0 19.15 18.88 0.86 o -2 9 0 20.86 21.42 0.81 o -1 9 0 125.60 113.73 1.66 o 0 9 0 48.18 48.73 0.69 o 1 9 0 0.20 -0.08 0.17 o 2 9 0 40.67 40.18 0.52 o 3 9 0 31.96 34.05 0.47 o 4 9 0 44.79 41.57 1.09 o 5 9 0 0.09 0.42 0.15 o -4 10 0 0.24 -0.36 0.36 o -3 10 0 0.28 0.19 0.36 o -2 10 0 4.87 3.05 0.45 o -1 10 0 143.24 137.53 2.43 o 0 10 0 95.25 95.03 1.23 o 1 10 0 14.28 13.95 0.42 o 2 10 0 69.85 71.87 0.79 o 3 10 0 31.63 33.25 0.48 o 4 10 0 19.81 21.36 0.66 o 5 10 0 21.93 21.99 1.34 o -4 11 0 8.56 8.08 0.87 o -3 11 0 3.07 1.71 0.47 o -2 11 0 0.27 0.03 0.38 o -1 11 0 0.12 -0.45 0.45 o 0 11 0 1.49 0.95 0.35 o 1 11 0 24.72 24.04 0.56 o 2 11 0 1.67 2.20 0.22 o 3 11 0 46.74 46.34 0.62 o 4 11 0 11.28 12.11 0.40 o -3 12 0 7.94 9.04 0.89 o -2 12 0 5.74 5.82 0.74 o -1 12 0 10.13 9.49 0.95 o 0 12 0 0.45 -0.09 0.47 o 1 12 0 17.75 17.96 0.89 o 2 12 0 13.33 13.44 0.46 o 3 12 0 16.94 18.22 0.44 o -2 13 0 23.71 25.69 1.29 o -1 13 0 2.84 3.14 1.02 o 0 13 0 10.90 11.15 0.87 o 1 13 0 8.84 9.22 0.77 o 2 13 0 0.05 -0.27 0.27 o -2 -13 1 25.04 25.91 0.65 o -1 -13 1 5.56 5.79 0.70 o 0 -13 1 2.05 1.67 0.95 o 1 -13 1 8.00 6.46 0.79 o 2 -13 1 48.25 53.31 1.79 o -3 -12 1 6.20 7.05 0.32 o -2 -12 1 25.33 25.88 0.60 o -1 -12 1 10.60 11.97 0.66 o 0 -12 1 89.03 94.15 2.06 o 1 -12 1 2.78 3.31 0.70 o 2 -12 1 8.90 10.16 0.92 o 3 -12 1 5.49 3.26 0.55 o -4 -11 1 0.04 0.13 0.24 o -3 -11 1 17.07 19.18 0.42 o -2 -11 1 0.01 0.07 0.20 o -1 -11 1 25.43 26.13 0.58 o 0 -11 1 46.89 49.14 2.14 o 1 -11 1 41.49 42.90 1.36 o 2 -11 1 65.14 61.44 1.54 o 3 -11 1 40.27 41.76 1.19 o 4 -11 1 4.51 5.34 0.79 o -4 -10 1 7.20 6.28 0.54 o -3 -10 1 1.26 0.29 0.18 o -2 -10 1 30.64 32.73 0.57 o -1 -10 1 0.29 0.36 0.19 o 0 -10 1 13.24 14.40 0.50 o 1 -10 1 59.06 61.08 1.54 o 2 -10 1 35.54 33.69 0.99 o 3 -10 1 0.28 -0.19 0.35 o 4 -10 1 41.19 44.56 1.54 o -5 -9 1 20.24 17.23 0.57 o -4 -9 1 3.12 3.26 0.28 o -3 -9 1 1.71 1.55 0.15 o -2 -9 1 0.44 0.52 0.16 o -1 -9 1 197.11 189.58 2.68 o 0 -9 1 48.71 48.93 0.77 o 1 -9 1 34.49 29.59 0.66 o 2 -9 1 338.66 322.89 3.66 o 3 -9 1 39.18 41.37 0.91 o 4 -9 1 69.02 71.99 1.35 o 5 -9 1 10.30 10.69 0.76 o -5 -8 1 15.83 13.96 0.55 o -4 -8 1 12.06 10.69 0.26 o -3 -8 1 16.71 14.87 0.27 o -2 -8 1 27.43 24.68 0.39 o -1 -8 1 183.10 169.96 1.48 o 0 -8 1 13.06 16.40 0.37 o 1 -8 1 61.73 57.07 0.77 o 2 -8 1 123.56 122.38 1.50 o 3 -8 1 1.00 1.13 0.29 o 4 -8 1 3.75 4.55 0.48 o 5 -8 1 24.52 25.96 0.93 o -6 -7 1 2.88 2.82 0.21 o -5 -7 1 20.56 21.27 0.33 o -4 -7 1 40.96 42.75 0.86 o -3 -7 1 2.93 3.60 0.14 o -2 -7 1 36.68 34.09 0.40 o -1 -7 1 75.17 81.98 0.76 o 0 -7 1 10.12 5.68 0.24 o 1 -7 1 84.22 80.31 0.82 o 2 -7 1 62.92 60.52 1.00 o 3 -7 1 607.98 592.81 6.08 o 4 -7 1 125.84 123.86 1.86 o 5 -7 1 37.57 34.97 1.04 o 6 -7 1 11.17 12.77 0.99 o -6 -6 1 3.07 4.46 0.38 o -5 -6 1 16.68 17.76 0.36 o -4 -6 1 3.41 2.21 0.60 o -3 -6 1 313.54 300.14 1.91 o -2 -6 1 119.61 108.94 0.77 o -1 -6 1 61.87 58.23 0.57 o 0 -6 1 6.15 5.92 0.22 o 1 -6 1 34.41 33.17 0.50 o 2 -6 1 24.80 15.08 0.46 o 3 -6 1 13.80 9.89 0.75 o 4 -6 1 292.76 290.68 3.32 o 5 -6 1 12.69 13.73 0.70 o 6 -6 1 27.38 25.79 1.14 o -6 -5 1 1.04 1.89 0.27 o -5 -5 1 1.88 2.18 0.29 o -4 -5 1 9.35 9.48 0.30 o -3 -5 1 78.73 84.79 0.74 o -2 -5 1 197.52 202.89 1.24 o -1 -5 1 217.01 227.65 1.49 o 0 -5 1 11.25 8.07 0.24 o 1 -5 1 3.46 1.70 0.15 o 2 -5 1 74.85 85.71 1.05 o 3 -5 1 6.80 5.37 0.36 o 4 -5 1 1160.75 1157.11 9.18 o 5 -5 1 7.87 8.03 0.72 o 6 -5 1 8.59 7.92 0.74 o -6 -4 1 0.41 0.37 0.17 o -5 -4 1 3.45 4.05 0.19 o -4 -4 1 0.45 -0.01 0.07 o -3 -4 1 25.13 20.22 0.25 o -2 -4 1 1865.08 1904.89 14.45 o -1 -4 1 376.55 364.15 2.44 o 0 -4 1 272.80 285.11 1.72 o 1 -4 1 1074.10 1134.58 7.52 o 2 -4 1 35.85 28.97 0.59 o 3 -4 1 2.78 1.22 0.16 o 4 -4 1 120.79 112.27 1.21 o 5 -4 1 9.08 10.64 0.72 o 6 -4 1 0.01 -0.42 0.56 o -6 -3 1 0.66 0.51 0.18 o -5 -3 1 0.05 0.06 0.10 o -4 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51.07 48.72 0.73 o 5 -1 1 141.30 137.96 1.69 o 6 -1 1 4.00 3.15 0.39 o 7 -1 1 11.03 10.00 1.12 o -7 0 1 6.80 6.67 0.42 o -6 0 1 2.50 2.11 0.25 o -5 0 1 118.80 117.23 1.07 o -4 0 1 19.80 19.62 0.35 o -3 0 1 189.20 187.06 1.33 o -2 0 1 15.64 16.56 0.18 o -1 0 1 196.63 220.49 1.26 o 0 0 1 1556.62 1541.96 18.06 o 1 0 1 1345.25 1393.15 7.39 o 2 0 1 682.63 672.22 3.52 o 3 0 1 72.78 94.36 0.98 o 4 0 1 54.47 58.11 0.94 o 5 0 1 110.31 106.43 1.35 o 6 0 1 185.90 182.64 3.95 o 7 0 1 0.01 0.28 0.24 o -7 1 1 8.88 9.51 0.74 o -6 1 1 193.14 193.10 2.20 o -5 1 1 68.09 65.70 0.76 o -4 1 1 347.19 344.59 2.37 o -3 1 1 292.05 277.73 1.76 o -2 1 1 898.08 955.46 5.79 o -1 1 1 740.67 773.72 3.74 o 0 1 1 689.09 753.76 3.79 o 1 1 1 710.03 713.65 4.86 o 2 1 1 59.73 84.37 0.66 o 3 1 1 111.34 122.01 0.94 o 4 1 1 67.31 69.72 0.64 o 5 1 1 57.27 57.00 0.74 o 6 1 1 8.80 9.37 0.51 o 7 1 1 34.53 35.71 0.93 o -7 2 1 0.37 0.39 0.42 o -6 2 1 4.42 4.66 0.44 o -5 2 1 197.07 190.00 1.95 o -4 2 1 233.20 232.12 1.64 o -3 2 1 8.44 5.47 0.17 o -2 2 1 2921.51 3100.46 17.71 o -1 2 1 1.05 0.34 0.06 o 0 2 1 182.05 228.29 1.11 o 1 2 1 11.07 13.38 0.16 o 2 2 1 321.76 338.46 5.90 o 3 2 1 37.40 34.98 0.44 o 4 2 1 37.79 49.12 0.47 o 5 2 1 254.78 265.04 2.04 o 6 2 1 3.13 3.03 0.25 o 7 2 1 30.54 30.07 0.74 o -6 3 1 4.20 4.93 0.47 o -5 3 1 458.38 442.49 3.88 o -4 3 1 180.91 182.37 1.48 o -3 3 1 320.00 333.56 2.14 o -2 3 1 22.10 9.71 0.24 o -1 3 1 8.31 7.04 0.31 o 0 3 1 1852.03 1847.39 10.67 o 1 3 1 1630.15 1709.68 10.67 o 2 3 1 1.68 0.98 0.35 o 3 3 1 20.03 17.42 0.58 o 4 3 1 4.05 5.87 0.14 o 5 3 1 128.81 131.81 1.33 o 6 3 1 3.37 3.20 0.23 o 7 3 1 3.05 3.38 0.34 o -6 4 1 9.58 8.56 0.59 o -5 4 1 3.03 1.82 0.36 o -4 4 1 184.50 178.68 2.94 o -3 4 1 51.50 51.89 0.85 o -2 4 1 0.40 0.67 0.16 o -1 4 1 704.43 771.54 4.79 o 0 4 1 222.52 258.44 1.71 o 1 4 1 155.35 130.63 0.88 o 2 4 1 988.11 1032.57 9.13 o 3 4 1 38.10 35.45 1.40 o 4 4 1 39.63 39.80 0.44 o 5 4 1 7.05 8.41 0.35 o 6 4 1 31.35 29.52 0.65 o 7 4 1 9.97 8.99 0.39 o -6 5 1 0.01 0.06 0.34 o -5 5 1 0.35 0.00 0.28 o -4 5 1 68.05 65.30 1.07 o -3 5 1 0.37 0.53 0.20 o -2 5 1 65.66 52.99 0.79 o -1 5 1 54.84 72.12 0.74 o 0 5 1 48.95 74.00 0.65 o 1 5 1 25.45 32.61 0.35 o 2 5 1 437.81 467.29 5.38 o 3 5 1 5.26 7.02 0.84 o 4 5 1 6.68 6.18 0.84 o 5 5 1 17.61 15.41 0.45 o 6 5 1 10.47 9.61 0.41 o -6 6 1 5.04 5.36 0.73 o -5 6 1 50.54 51.57 1.46 o -4 6 1 43.12 41.22 1.21 o -3 6 1 103.94 93.32 1.12 o -2 6 1 85.99 82.55 1.07 o -1 6 1 31.97 30.79 0.48 o 0 6 1 53.42 45.66 0.50 o 1 6 1 6.75 5.08 0.20 o 2 6 1 112.56 94.36 0.78 o 3 6 1 294.43 306.87 8.85 o 4 6 1 47.13 52.44 2.11 o 5 6 1 0.10 -0.07 0.49 o 6 6 1 1.33 1.17 0.15 o -6 7 1 61.72 64.18 1.86 o -5 7 1 9.06 8.48 1.68 o -4 7 1 49.49 50.05 1.13 o -3 7 1 78.80 78.36 1.29 o -2 7 1 4.31 3.22 0.32 o -1 7 1 16.07 13.95 0.35 o 0 7 1 174.97 195.63 1.62 o 1 7 1 127.86 129.78 1.13 o 2 7 1 363.84 369.85 2.39 o 3 7 1 118.85 114.76 1.16 o 4 7 1 13.59 14.11 1.33 o 5 7 1 8.31 10.46 1.26 o 6 7 1 0.14 0.98 0.77 o -5 8 1 14.46 15.62 0.99 o 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