#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:28:51 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181053 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/33/2213344.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_2213344_Fobs loop_ _publ_author_name 'Hansen, Lars Kr.' 'Perlovich, German L.' 'Bauer-Brandl, Annette' _publ_section_title ; Redetermination of 3-hydroxybenzamide ; _journal_coeditor_code HB2354 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2359 _journal_page_last o2360 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.0000 _cell_angle_beta 92.414(11) _cell_angle_gamma 90.0000 _cell_length_a 10.873(5) _cell_length_b 5.064(2) _cell_length_c 11.641(5) _cod_data_source_file hb2354IIsup2.hkl _cod_data_source_block II loop_ _symmetry_equiv_pos_as_xyz +X,+Y,+Z 1/2-X,1/2+Y,1/2-Z -X,-Y,-Z 1/2+X,1/2-Y,1/2+Z loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_sigma _refln_F_calc _refln_observed_status 2 0 0 304.89 1.24 0.00 o 4 0 0 589.68 2.09 0.00 o 6 0 0 247.36 2.25 0.00 o 8 0 0 251.49 2.64 0.00 o 10 0 0 98.13 3.49 0.00 o 12 0 0 70.30 3.80 0.00 o 1 1 0 95.38 1.28 0.00 o 2 1 0 346.16 1.48 0.00 o 3 1 0 240.74 1.31 0.00 o 4 1 0 89.96 1.56 0.00 o 6 1 0 121.97 1.90 0.00 o 8 1 0 86.65 2.67 0.00 o 9 1 0 144.35 2.31 0.00 o 11 1 0 98.93 3.59 0.00 o 12 1 0 22.99 4.70 0.00 o 0 2 0 102.41 1.54 0.00 o 1 2 0 248.27 1.33 0.00 o 2 2 0 59.64 1.85 0.00 o 3 2 0 484.68 3.50 0.00 o 4 2 0 40.54 2.52 0.00 o 5 2 0 44.01 1.96 0.00 o 6 2 0 67.59 2.06 0.00 o 7 2 0 182.39 2.02 0.00 o 8 2 0 26.74 3.86 0.00 o 9 2 0 120.99 2.69 0.00 o 10 2 0 61.66 3.81 0.00 o 11 2 0 80.30 4.17 0.00 o 1 3 0 71.23 2.29 0.00 o 2 3 0 24.33 1.79 0.00 o 3 3 0 82.15 2.18 0.00 o 4 3 0 95.36 1.90 0.00 o 5 3 0 65.50 1.95 0.00 o 6 3 0 51.40 1.48 0.00 o 7 3 0 30.69 2.63 0.00 o 8 3 0 42.37 5.93 0.00 o 9 3 0 20.81 4.27 0.00 o 10 3 0 24.11 4.20 0.00 o 12 3 0 49.14 3.69 0.00 o 0 4 0 187.84 1.94 0.00 o 2 4 0 67.51 2.08 0.00 o 3 4 0 78.10 1.22 0.00 o 4 4 0 90.49 2.26 0.00 o 5 4 0 139.65 2.87 0.00 o 6 4 0 43.08 2.77 0.00 o 7 4 0 48.19 2.75 0.00 o 10 4 0 22.78 3.91 0.00 o 1 5 0 22.13 3.16 0.00 o 3 5 0 66.43 2.86 0.00 o 4 5 0 33.16 2.79 0.00 o 0 6 0 84.65 6.10 0.00 o 2 6 0 72.27 4.67 0.00 o 3 6 0 54.65 3.93 0.00 o 2 7 0 28.74 5.81 0.00 o 3 7 0 24.53 5.23 0.00 o -13 0 1 26.81 3.92 0.00 o -11 0 1 111.58 3.60 0.00 o -9 0 1 32.87 3.37 0.00 o -7 0 1 147.83 2.19 0.00 o -5 0 1 297.57 2.41 0.00 o -3 0 1 309.96 1.41 0.00 o 5 0 1 233.68 2.14 0.00 o 7 0 1 34.46 2.76 0.00 o 9 0 1 177.13 2.24 0.00 o 11 0 1 181.66 5.00 0.00 o 13 0 1 118.12 3.52 0.00 o -13 1 1 30.84 4.52 0.00 o -11 1 1 71.37 3.41 0.00 o -10 1 1 66.37 2.70 0.00 o -9 1 1 187.44 2.19 0.00 o -8 1 1 29.85 2.71 0.00 o -7 1 1 208.10 2.56 0.00 o -6 1 1 224.14 3.26 0.00 o -5 1 1 49.29 1.81 0.00 o -4 1 1 180.90 1.82 0.00 o -3 1 1 123.78 1.35 0.00 o -2 1 1 17.40 2.68 0.00 o -1 1 1 37.58 2.44 0.00 o 0 1 1 370.33 1.29 0.00 o 1 1 1 619.98 1.98 0.00 o 2 1 1 349.23 1.49 0.00 o 3 1 1 61.90 1.62 0.00 o 4 1 1 179.23 1.88 0.00 o 5 1 1 15.99 3.63 0.00 o 6 1 1 116.44 2.26 0.00 o 8 1 1 125.51 2.26 0.00 o 9 1 1 110.89 2.71 0.00 o 10 1 1 45.47 3.92 0.00 o 11 1 1 88.52 2.67 0.00 o 13 1 1 20.21 4.91 0.00 o -13 2 1 41.44 4.68 0.00 o -12 2 1 51.32 4.66 0.00 o -10 2 1 123.05 3.83 0.00 o -9 2 1 36.38 4.19 0.00 o -8 2 1 40.40 3.02 0.00 o -7 2 1 83.69 2.00 0.00 o -6 2 1 184.89 2.35 0.00 o -5 2 1 89.03 2.08 0.00 o -4 2 1 179.07 1.93 0.00 o -3 2 1 135.46 1.75 0.00 o -2 2 1 314.55 2.55 0.00 o -1 2 1 188.48 1.35 0.00 o 0 2 1 147.54 1.43 0.00 o 1 2 1 67.21 1.48 0.00 o 2 2 1 142.92 2.09 0.00 o 3 2 1 193.78 1.97 0.00 o 4 2 1 86.15 1.84 0.00 o 5 2 1 45.36 2.10 0.00 o 6 2 1 132.64 2.22 0.00 o 8 2 1 93.02 2.26 0.00 o 9 2 1 56.96 2.81 0.00 o 10 2 1 62.09 3.26 0.00 o 11 2 1 19.76 4.64 0.00 o -11 3 1 27.50 4.11 0.00 o -10 3 1 106.39 6.19 0.00 o -9 3 1 27.62 3.64 0.00 o -8 3 1 53.42 3.16 0.00 o -7 3 1 35.67 1.94 0.00 o -6 3 1 57.55 2.66 0.00 o -5 3 1 21.02 2.76 0.00 o -4 3 1 125.87 1.88 0.00 o -3 3 1 132.36 2.03 0.00 o -2 3 1 36.57 1.86 0.00 o -1 3 1 111.41 2.23 0.00 o 2 3 1 88.18 1.94 0.00 o 3 3 1 40.86 2.23 0.00 o 4 3 1 81.88 1.97 0.00 o 5 3 1 39.52 2.76 0.00 o 6 3 1 115.41 2.07 0.00 o 7 3 1 19.00 4.82 0.00 o 8 3 1 80.07 2.67 0.00 o 9 3 1 31.34 3.60 0.00 o 10 3 1 49.10 3.50 0.00 o 12 3 1 49.50 7.19 0.00 o -10 4 1 35.17 3.73 0.00 o -5 4 1 29.04 3.47 0.00 o -4 4 1 40.38 3.55 0.00 o -3 4 1 71.10 1.57 0.00 o -2 4 1 98.05 2.02 0.00 o -1 4 1 98.18 2.01 0.00 o 0 4 1 46.54 2.32 0.00 o 2 4 1 79.37 2.03 0.00 o 3 4 1 59.62 1.73 0.00 o 4 4 1 46.27 1.95 0.00 o 5 4 1 23.31 2.84 0.00 o 6 4 1 114.19 4.49 0.00 o 9 4 1 25.72 3.27 0.00 o 11 4 1 18.14 4.41 0.00 o -9 5 1 27.90 6.49 0.00 o -7 5 1 49.32 4.28 0.00 o -6 5 1 42.37 3.33 0.00 o -5 5 1 60.99 3.39 0.00 o -4 5 1 59.80 2.47 0.00 o -3 5 1 67.23 2.85 0.00 o -1 5 1 233.15 4.14 0.00 o 0 5 1 74.45 2.49 0.00 o 1 5 1 26.27 3.06 0.00 o 2 5 1 64.11 2.83 0.00 o 3 5 1 152.38 4.30 0.00 o 4 5 1 52.31 2.51 0.00 o 5 5 1 83.21 3.90 0.00 o 6 5 1 38.12 2.79 0.00 o 7 5 1 35.82 3.87 0.00 o 10 5 1 43.27 7.40 0.00 o -5 6 1 28.58 4.07 0.00 o -4 6 1 19.37 3.68 0.00 o -3 6 1 23.07 3.62 0.00 o -2 6 1 49.67 3.82 0.00 o 0 6 1 23.98 3.66 0.00 o 2 6 1 79.09 4.97 0.00 o 3 6 1 39.22 3.41 0.00 o 4 6 1 28.08 3.18 0.00 o 5 6 1 23.99 3.29 0.00 o 8 6 1 66.23 10.78 0.00 o 1 7 1 21.85 5.24 0.00 o -12 0 2 30.07 6.38 0.00 o -10 0 2 35.33 5.27 0.00 o -8 0 2 146.89 2.16 0.00 o -6 0 2 56.59 1.73 0.00 o -4 0 2 771.36 3.22 0.00 o -2 0 2 560.63 5.36 0.00 o 0 0 2 41.80 2.81 0.00 o 4 0 2 447.32 1.84 0.00 o 6 0 2 31.48 2.34 0.00 o 8 0 2 91.06 2.31 0.00 o 10 0 2 152.73 2.88 0.00 o 12 0 2 93.78 5.69 0.00 o -12 1 2 17.99 4.22 0.00 o -11 1 2 34.30 3.27 0.00 o -9 1 2 156.04 3.00 0.00 o -8 1 2 30.04 3.53 0.00 o -7 1 2 83.01 1.98 0.00 o -6 1 2 235.74 3.38 0.00 o -5 1 2 30.69 2.11 0.00 o -4 1 2 37.51 1.88 0.00 o -3 1 2 97.15 1.30 0.00 o -2 1 2 340.95 1.46 0.00 o -1 1 2 182.22 1.23 0.00 o 0 1 2 126.99 0.93 0.00 o 1 1 2 813.99 5.54 0.00 o 2 1 2 837.22 5.73 0.00 o 3 1 2 253.84 1.46 0.00 o 4 1 2 303.84 2.48 0.00 o 5 1 2 352.05 2.77 0.00 o 6 1 2 167.15 2.69 0.00 o 8 1 2 21.15 4.16 0.00 o 9 1 2 71.09 2.36 0.00 o 11 1 2 66.56 3.15 0.00 o 12 1 2 75.96 2.90 0.00 o -12 2 2 38.81 5.16 0.00 o -11 2 2 74.27 3.71 0.00 o -10 2 2 48.99 3.20 0.00 o -9 2 2 51.86 2.68 0.00 o -8 2 2 152.64 2.24 0.00 o -7 2 2 232.01 1.63 0.00 o -6 2 2 31.88 2.71 0.00 o -5 2 2 37.57 2.03 0.00 o -4 2 2 153.99 1.87 0.00 o -3 2 2 19.35 3.07 0.00 o -2 2 2 100.33 1.63 0.00 o -1 2 2 62.69 1.55 0.00 o 0 2 2 222.38 1.87 0.00 o 1 2 2 11.72 2.78 0.00 o 2 2 2 70.34 1.52 0.00 o 3 2 2 297.99 2.34 0.00 o 4 2 2 39.39 2.56 0.00 o 5 2 2 158.82 2.68 0.00 o 8 2 2 73.62 2.65 0.00 o 9 2 2 109.83 2.54 0.00 o 11 2 2 45.18 4.35 0.00 o 13 2 2 57.28 3.76 0.00 o -12 3 2 49.25 3.90 0.00 o -11 3 2 56.77 4.70 0.00 o -9 3 2 76.09 3.18 0.00 o -8 3 2 83.37 2.27 0.00 o -7 3 2 104.86 2.44 0.00 o -6 3 2 43.07 2.09 0.00 o -5 3 2 84.40 2.58 0.00 o -4 3 2 100.06 1.80 0.00 o -3 3 2 126.47 1.95 0.00 o -2 3 2 294.82 3.37 0.00 o -1 3 2 188.14 2.77 0.00 o 0 3 2 48.36 1.94 0.00 o 1 3 2 51.43 1.67 0.00 o 2 3 2 134.15 2.01 0.00 o 3 3 2 44.88 2.04 0.00 o 4 3 2 47.22 2.13 0.00 o 5 3 2 25.32 3.13 0.00 o 6 3 2 53.90 2.22 0.00 o 7 3 2 38.98 2.95 0.00 o 9 3 2 16.52 4.19 0.00 o 11 3 2 20.75 4.15 0.00 o -11 4 2 34.31 3.64 0.00 o -10 4 2 99.83 6.05 0.00 o -9 4 2 52.51 2.79 0.00 o -8 4 2 88.75 4.22 0.00 o -4 4 2 81.54 2.17 0.00 o -3 4 2 37.02 1.97 0.00 o -1 4 2 51.34 2.17 0.00 o 0 4 2 135.58 1.91 0.00 o 1 4 2 86.11 2.03 0.00 o 2 4 2 51.25 1.80 0.00 o 3 4 2 42.86 1.41 0.00 o 4 4 2 64.72 1.95 0.00 o 5 4 2 68.39 2.19 0.00 o 6 4 2 14.20 3.55 0.00 o 7 4 2 70.65 2.53 0.00 o 8 4 2 28.68 3.09 0.00 o -9 5 2 38.94 3.51 0.00 o -8 5 2 21.28 4.72 0.00 o -4 5 2 81.92 2.43 0.00 o -3 5 2 42.53 2.51 0.00 o -1 5 2 139.23 4.01 0.00 o 0 5 2 109.85 3.44 0.00 o 1 5 2 91.10 3.14 0.00 o 2 5 2 34.45 2.79 0.00 o 3 5 2 21.29 3.06 0.00 o 4 5 2 51.23 3.09 0.00 o 6 5 2 26.67 3.02 0.00 o 7 5 2 36.17 3.74 0.00 o 8 5 2 44.92 3.39 0.00 o 9 5 2 38.39 3.18 0.00 o 10 5 2 42.15 7.38 0.00 o -7 6 2 44.33 7.59 0.00 o -4 6 2 30.64 3.50 0.00 o -3 6 2 20.13 4.31 0.00 o 0 6 2 29.39 3.52 0.00 o 2 6 2 32.52 3.33 0.00 o 3 6 2 16.64 4.05 0.00 o 5 6 2 30.53 3.09 0.00 o -11 0 3 35.75 2.78 0.00 o -7 0 3 51.76 2.22 0.00 o -5 0 3 537.40 5.43 0.00 o -3 0 3 33.57 2.31 0.00 o -1 0 3 418.49 1.61 0.00 o 3 0 3 386.33 1.76 0.00 o 5 0 3 168.28 1.93 0.00 o 7 0 3 122.35 3.43 0.00 o 9 0 3 21.97 4.32 0.00 o 11 0 3 91.76 4.46 0.00 o 13 0 3 83.46 5.96 0.00 o -14 1 3 28.84 6.45 0.00 o -12 1 3 43.99 3.09 0.00 o -11 1 3 44.86 2.72 0.00 o -9 1 3 68.66 2.36 0.00 o -7 1 3 64.37 1.88 0.00 o -6 1 3 23.81 2.42 0.00 o -5 1 3 49.63 1.85 0.00 o -4 1 3 107.18 1.55 0.00 o -3 1 3 218.34 1.42 0.00 o -1 1 3 47.04 2.09 0.00 o 0 1 3 234.21 1.21 0.00 o 1 1 3 228.68 1.22 0.00 o 2 1 3 324.03 1.42 0.00 o 3 1 3 135.70 1.63 0.00 o 4 1 3 176.68 1.92 0.00 o 5 1 3 84.82 1.94 0.00 o 6 1 3 60.80 2.34 0.00 o 7 1 3 110.75 2.24 0.00 o 9 1 3 24.77 3.17 0.00 o 10 1 3 39.78 3.80 0.00 o 12 1 3 87.17 6.70 0.00 o -14 2 3 53.79 10.87 0.00 o -13 2 3 19.07 4.00 0.00 o -10 2 3 62.03 3.54 0.00 o -9 2 3 87.53 2.47 0.00 o -8 2 3 297.55 4.65 0.00 o -7 2 3 112.49 1.83 0.00 o -6 2 3 63.51 1.83 0.00 o -5 2 3 98.99 1.82 0.00 o -4 2 3 185.86 2.87 0.00 o -3 2 3 123.08 1.73 0.00 o -2 2 3 393.95 2.88 0.00 o 0 2 3 52.03 1.40 0.00 o 1 2 3 91.73 1.43 0.00 o 2 2 3 91.19 1.51 0.00 o 3 2 3 246.02 2.14 0.00 o 4 2 3 114.34 2.19 0.00 o 5 2 3 145.04 2.16 0.00 o 8 2 3 19.42 4.04 0.00 o 10 2 3 74.76 2.86 0.00 o 12 2 3 25.09 4.01 0.00 o 13 2 3 33.27 3.59 0.00 o -12 3 3 34.06 3.68 0.00 o -10 3 3 46.91 2.88 0.00 o -9 3 3 75.71 2.75 0.00 o -8 3 3 24.75 5.94 0.00 o -6 3 3 78.23 3.34 0.00 o -5 3 3 52.90 1.81 0.00 o -4 3 3 79.29 1.80 0.00 o -3 3 3 119.62 1.71 0.00 o -2 3 3 18.51 2.46 0.00 o -1 3 3 275.49 2.90 0.00 o 0 3 3 32.52 2.09 0.00 o 1 3 3 43.47 1.69 0.00 o 2 3 3 85.98 1.75 0.00 o 4 3 3 57.77 1.71 0.00 o 5 3 3 28.68 2.72 0.00 o 6 3 3 36.96 2.55 0.00 o 7 3 3 113.87 2.40 0.00 o 8 3 3 52.84 2.51 0.00 o 9 3 3 75.04 2.57 0.00 o 11 3 3 51.74 4.13 0.00 o 12 3 3 37.64 3.33 0.00 o -8 4 3 33.17 3.35 0.00 o -7 4 3 51.99 2.83 0.00 o -5 4 3 75.94 2.46 0.00 o -3 4 3 71.88 1.91 0.00 o -2 4 3 58.36 1.66 0.00 o -1 4 3 22.06 2.46 0.00 o 0 4 3 57.87 2.00 0.00 o 1 4 3 302.26 2.47 0.00 o 2 4 3 80.33 1.83 0.00 o 3 4 3 26.63 2.03 0.00 o 4 4 3 57.60 2.32 0.00 o 5 4 3 79.40 2.19 0.00 o 6 4 3 34.09 2.73 0.00 o 7 4 3 33.92 3.95 0.00 o 8 4 3 68.42 2.46 0.00 o 9 4 3 30.93 4.40 0.00 o 10 4 3 24.84 3.48 0.00 o 11 4 3 29.79 5.74 0.00 o -8 5 3 16.93 4.12 0.00 o -7 5 3 28.05 3.95 0.00 o -5 5 3 62.23 2.77 0.00 o -3 5 3 52.79 2.23 0.00 o -2 5 3 25.12 2.55 0.00 o -1 5 3 16.02 3.14 0.00 o 0 5 3 39.48 2.58 0.00 o 1 5 3 129.32 3.81 0.00 o 2 5 3 35.48 2.52 0.00 o 3 5 3 43.80 2.39 0.00 o 4 5 3 24.99 4.43 0.00 o 6 5 3 37.00 3.58 0.00 o 7 5 3 59.90 4.16 0.00 o 8 5 3 16.25 3.58 0.00 o 10 5 3 52.89 8.81 0.00 o -3 6 3 50.67 3.72 0.00 o -2 6 3 28.09 3.66 0.00 o -1 6 3 25.58 3.45 0.00 o 1 6 3 16.64 3.93 0.00 o 4 6 3 99.48 2.68 0.00 o 5 6 3 27.37 3.36 0.00 o -12 0 4 49.24 2.58 0.00 o -10 0 4 51.95 2.42 0.00 o -8 0 4 39.07 2.27 0.00 o -6 0 4 203.71 3.03 0.00 o -4 0 4 80.76 1.75 0.00 o -2 0 4 498.89 1.84 0.00 o 2 0 4 280.27 1.59 0.00 o 4 0 4 102.76 1.86 0.00 o 6 0 4 347.87 3.74 0.00 o 8 0 4 144.03 2.23 0.00 o 10 0 4 33.01 6.68 0.00 o 12 0 4 56.31 6.35 0.00 o -13 1 4 63.12 4.38 0.00 o -11 1 4 62.24 3.34 0.00 o -10 1 4 23.38 3.61 0.00 o -9 1 4 56.61 2.31 0.00 o -7 1 4 16.13 2.81 0.00 o -6 1 4 114.88 1.95 0.00 o -5 1 4 149.90 2.46 0.00 o -4 1 4 132.13 1.67 0.00 o -3 1 4 380.59 2.87 0.00 o -2 1 4 221.87 2.10 0.00 o -1 1 4 146.30 1.43 0.00 o 0 1 4 356.87 1.64 0.00 o 1 1 4 167.71 1.25 0.00 o 2 1 4 35.22 2.01 0.00 o 3 1 4 310.68 2.47 0.00 o 4 1 4 277.47 2.37 0.00 o 5 1 4 143.08 2.48 0.00 o 7 1 4 78.64 2.14 0.00 o 9 1 4 75.32 3.40 0.00 o 11 1 4 51.36 4.70 0.00 o 12 1 4 25.57 5.31 0.00 o 13 1 4 19.29 4.44 0.00 o -13 2 4 17.58 4.40 0.00 o -12 2 4 22.09 4.61 0.00 o -11 2 4 46.49 3.65 0.00 o -10 2 4 66.38 2.43 0.00 o -8 2 4 31.95 2.83 0.00 o -7 2 4 101.18 1.95 0.00 o -6 2 4 106.12 1.63 0.00 o -5 2 4 54.53 1.78 0.00 o -4 2 4 13.73 3.14 0.00 o -3 2 4 148.34 1.68 0.00 o -2 2 4 270.27 2.25 0.00 o -1 2 4 74.32 1.59 0.00 o 0 2 4 79.88 1.28 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