#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2213352.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_2213352_Fobs loop_ _publ_author_name 'Hansen, Lars Kr.' 'Perlovich, German L.' 'Bauer-Brandl, Annette' _publ_section_title ; 3-(Acetylamino)benzoic acid ; _journal_coeditor_code HB2363 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2361 _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 93.393(8) _cell_angle_gamma 90.0000 _cell_length_a 3.9522(15) _cell_length_b 10.699(4) _cell_length_c 19.831(7) _[local]_cod_data_source_file hb2363IIsup2.hkl _[local]_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 0 111.75 1.75 0.00 o 4 0 0 38.09 2.56 0.00 o 1 1 0 80.34 1.05 0.00 o 2 1 0 17.02 2.21 0.00 o 3 1 0 22.24 2.69 0.00 o 0 2 0 548.05 2.60 0.00 o 1 2 0 528.38 2.62 0.00 o 2 2 0 25.96 1.96 0.00 o 3 2 0 89.63 2.41 0.00 o 1 3 0 57.25 1.30 0.00 o 2 3 0 13.55 2.00 0.00 o 3 3 0 39.74 2.01 0.00 o 4 3 0 18.24 3.29 0.00 o 0 4 0 172.57 1.37 0.00 o 2 4 0 37.00 2.24 0.00 o 3 4 0 11.89 1.89 0.00 o 4 4 0 15.46 3.92 0.00 o 1 5 0 82.49 1.41 0.00 o 2 5 0 46.55 2.11 0.00 o 3 5 0 50.26 1.86 0.00 o 0 6 0 81.55 1.53 0.00 o 1 6 0 103.19 1.73 0.00 o 2 6 0 21.96 1.92 0.00 o 3 6 0 14.85 3.46 0.00 o 4 6 0 31.19 5.01 0.00 o 1 7 0 65.16 2.14 0.00 o 2 7 0 34.71 2.85 0.00 o 3 7 0 25.31 2.28 0.00 o 1 8 0 36.74 2.06 0.00 o 2 8 0 16.78 3.94 0.00 o 3 8 0 15.99 3.75 0.00 o 0 10 0 104.92 4.04 0.00 o 1 10 0 45.38 2.30 0.00 o 1 11 0 36.17 3.05 0.00 o 2 11 0 16.74 3.84 0.00 o 1 12 0 16.07 3.97 0.00 o 2 13 0 23.40 4.63 0.00 o -3 0 1 73.97 2.29 0.00 o -1 0 1 344.63 1.80 0.00 o 1 0 1 435.48 3.43 0.00 o 3 0 1 124.15 3.16 0.00 o -4 1 1 17.50 3.58 0.00 o -3 1 1 22.06 2.38 0.00 o -2 1 1 196.17 2.15 0.00 o -1 1 1 122.09 1.06 0.00 o 1 1 1 642.86 4.01 0.00 o 2 1 1 129.92 1.68 0.00 o -3 2 1 17.14 2.40 0.00 o -2 2 1 118.73 1.47 0.00 o -1 2 1 119.62 1.26 0.00 o 0 2 1 282.39 1.52 0.00 o 1 2 1 625.50 3.63 0.00 o 2 2 1 193.15 1.88 0.00 o 3 2 1 58.21 1.90 0.00 o 4 2 1 20.90 2.90 0.00 o -3 3 1 77.36 2.68 0.00 o -2 3 1 125.78 1.53 0.00 o -1 3 1 114.29 1.45 0.00 o 0 3 1 43.48 1.45 0.00 o 1 3 1 28.44 1.53 0.00 o 2 3 1 34.90 1.78 0.00 o 3 3 1 13.61 2.59 0.00 o -2 4 1 40.44 1.92 0.00 o -1 4 1 14.61 3.00 0.00 o 0 4 1 118.28 1.30 0.00 o 1 4 1 60.17 1.43 0.00 o 2 4 1 181.91 3.54 0.00 o 3 4 1 63.23 2.46 0.00 o 4 4 1 29.73 3.93 0.00 o 5 4 1 22.94 3.87 0.00 o -2 5 1 58.26 1.98 0.00 o -1 5 1 102.01 1.50 0.00 o 0 5 1 118.30 1.61 0.00 o 1 5 1 27.55 1.84 0.00 o 2 5 1 61.75 1.92 0.00 o 4 5 1 34.27 2.84 0.00 o -2 6 1 20.11 2.79 0.00 o -1 6 1 43.26 1.68 0.00 o 0 6 1 66.90 1.51 0.00 o 1 6 1 65.86 1.71 0.00 o 2 6 1 41.48 1.52 0.00 o 4 6 1 42.77 6.17 0.00 o -3 7 1 71.52 3.17 0.00 o 0 7 1 33.35 2.01 0.00 o 1 7 1 30.59 2.01 0.00 o 2 7 1 19.93 3.05 0.00 o -3 8 1 31.97 3.05 0.00 o -2 8 1 25.33 3.89 0.00 o -1 8 1 31.47 1.77 0.00 o 0 8 1 33.75 2.44 0.00 o 1 8 1 82.56 2.30 0.00 o -3 9 1 15.81 3.44 0.00 o -2 9 1 59.41 2.57 0.00 o 0 9 1 41.83 2.85 0.00 o 1 9 1 99.00 2.46 0.00 o 2 9 1 38.54 2.55 0.00 o -1 10 1 20.27 3.90 0.00 o 0 10 1 53.81 3.31 0.00 o 1 10 1 21.76 4.04 0.00 o -2 11 1 16.65 3.81 0.00 o -1 11 1 20.57 3.20 0.00 o 1 11 1 53.51 3.85 0.00 o -2 12 1 26.46 3.18 0.00 o -1 12 1 70.97 2.45 0.00 o 0 12 1 42.41 3.09 0.00 o 1 12 1 18.22 3.09 0.00 o 2 12 1 21.09 4.53 0.00 o -2 14 1 17.31 4.34 0.00 o 1 14 1 14.38 3.62 0.00 o -2 0 2 43.90 1.59 0.00 o 2 0 2 165.46 1.63 0.00 o 4 0 2 44.38 4.21 0.00 o -4 1 2 28.30 2.63 0.00 o -2 1 2 55.13 1.43 0.00 o -1 1 2 21.54 1.88 0.00 o 0 1 2 53.10 0.95 0.00 o 1 1 2 391.57 2.02 0.00 o 2 1 2 74.29 1.45 0.00 o 3 1 2 21.90 2.52 0.00 o 4 1 2 24.33 2.79 0.00 o -3 2 2 25.72 1.99 0.00 o -2 2 2 188.17 1.90 0.00 o -1 2 2 43.90 1.43 0.00 o 0 2 2 338.43 1.76 0.00 o 1 2 2 536.23 2.62 0.00 o 4 2 2 25.10 2.79 0.00 o -4 3 2 23.07 2.98 0.00 o -3 3 2 17.47 2.04 0.00 o -2 3 2 23.59 1.45 0.00 o -1 3 2 44.26 1.52 0.00 o 0 3 2 163.11 1.28 0.00 o 1 3 2 357.58 1.94 0.00 o 2 3 2 266.35 3.11 0.00 o 3 3 2 30.60 2.13 0.00 o -4 4 2 26.53 3.60 0.00 o -2 4 2 104.29 1.96 0.00 o -1 4 2 206.57 2.20 0.00 o 0 4 2 175.76 1.41 0.00 o 1 4 2 161.01 1.86 0.00 o 2 4 2 210.14 4.24 0.00 o 3 4 2 81.12 2.01 0.00 o -4 5 2 22.76 2.91 0.00 o -2 5 2 18.77 2.40 0.00 o -1 5 2 59.15 1.54 0.00 o 0 5 2 47.85 1.78 0.00 o 1 5 2 23.49 2.03 0.00 o 2 5 2 64.09 1.94 0.00 o 3 5 2 62.36 2.74 0.00 o -2 6 2 10.99 2.78 0.00 o -1 6 2 93.73 1.74 0.00 o 0 6 2 33.59 1.86 0.00 o 1 6 2 43.86 1.78 0.00 o 2 6 2 22.02 1.73 0.00 o 3 6 2 44.24 2.17 0.00 o 4 6 2 18.80 4.04 0.00 o -3 7 2 20.35 2.58 0.00 o -2 7 2 19.91 2.56 0.00 o -1 7 2 21.48 2.03 0.00 o 1 7 2 25.79 2.18 0.00 o 2 7 2 100.88 3.25 0.00 o 3 7 2 33.57 2.92 0.00 o -2 8 2 25.66 3.45 0.00 o -1 8 2 48.39 1.92 0.00 o 0 8 2 29.16 2.22 0.00 o 1 8 2 20.19 2.46 0.00 o 2 8 2 12.02 2.69 0.00 o 3 8 2 18.95 3.86 0.00 o -2 9 2 65.21 2.63 0.00 o -1 9 2 26.52 2.01 0.00 o 2 9 2 38.98 2.75 0.00 o -3 10 2 17.83 3.74 0.00 o -2 10 2 14.88 3.65 0.00 o -1 10 2 36.46 2.29 0.00 o 0 10 2 116.53 4.27 0.00 o 2 10 2 16.70 3.52 0.00 o -3 11 2 26.76 4.88 0.00 o -2 11 2 30.14 2.77 0.00 o -1 11 2 16.18 3.44 0.00 o 0 11 2 28.37 3.50 0.00 o 1 11 2 29.64 3.07 0.00 o -2 12 2 54.85 4.09 0.00 o -1 12 2 75.48 2.52 0.00 o 0 13 2 13.85 3.25 0.00 o -3 0 3 57.26 2.39 0.00 o -1 0 3 414.97 2.09 0.00 o 1 0 3 525.97 2.58 0.00 o 3 0 3 43.11 2.24 0.00 o -3 1 3 41.74 2.07 0.00 o -2 1 3 36.58 1.49 0.00 o -1 1 3 159.27 1.17 0.00 o 0 1 3 197.67 1.25 0.00 o 1 1 3 77.88 1.28 0.00 o 2 1 3 125.06 1.46 0.00 o 3 1 3 43.51 2.20 0.00 o -3 2 3 22.18 2.06 0.00 o -2 2 3 45.63 1.52 0.00 o -1 2 3 11.66 2.59 0.00 o 0 2 3 295.06 1.65 0.00 o 1 2 3 124.65 1.39 0.00 o 3 2 3 47.46 2.19 0.00 o -3 3 3 64.60 2.27 0.00 o -2 3 3 80.03 1.56 0.00 o -1 3 3 260.08 1.61 0.00 o 0 3 3 27.26 1.86 0.00 o 1 3 3 46.84 1.72 0.00 o 2 3 3 251.35 2.96 0.00 o 3 3 3 65.85 2.59 0.00 o -3 4 3 35.54 2.25 0.00 o -2 4 3 89.19 2.23 0.00 o -1 4 3 74.39 1.43 0.00 o 0 4 3 55.70 1.53 0.00 o 1 4 3 70.27 1.54 0.00 o 2 4 3 108.02 2.38 0.00 o 3 4 3 22.61 2.07 0.00 o -5 5 3 18.48 4.64 0.00 o -3 5 3 26.93 3.80 0.00 o -2 5 3 13.54 2.88 0.00 o -1 5 3 136.80 1.69 0.00 o 0 5 3 304.28 2.87 0.00 o 1 5 3 26.02 1.98 0.00 o 2 5 3 100.34 2.48 0.00 o 3 5 3 56.30 2.78 0.00 o 4 5 3 41.02 2.57 0.00 o -3 6 3 26.82 2.72 0.00 o -2 6 3 12.02 3.01 0.00 o -1 6 3 70.17 1.64 0.00 o 0 6 3 12.39 2.90 0.00 o 1 6 3 42.94 1.87 0.00 o 3 6 3 107.35 3.19 0.00 o -1 7 3 24.18 1.98 0.00 o 0 7 3 79.10 2.07 0.00 o 1 7 3 11.98 3.03 0.00 o 3 7 3 17.16 4.27 0.00 o -3 8 3 40.73 3.70 0.00 o -2 8 3 38.48 2.76 0.00 o 0 8 3 133.34 3.02 0.00 o 1 8 3 79.90 2.31 0.00 o 2 8 3 65.71 2.81 0.00 o 3 8 3 18.79 4.10 0.00 o -2 9 3 17.05 4.05 0.00 o -1 9 3 18.57 2.23 0.00 o 0 9 3 12.76 2.69 0.00 o 1 9 3 58.13 2.10 0.00 o 2 9 3 17.96 4.02 0.00 o -1 10 3 125.59 3.67 0.00 o 0 10 3 105.51 3.22 0.00 o 3 10 3 17.27 3.82 0.00 o -1 11 3 16.49 3.63 0.00 o 0 11 3 46.65 3.43 0.00 o 1 11 3 27.61 4.04 0.00 o -2 12 3 20.16 3.79 0.00 o -1 12 3 51.90 8.03 0.00 o 1 12 3 22.65 4.39 0.00 o 2 12 3 38.59 6.18 0.00 o 0 13 3 14.75 3.11 0.00 o 0 14 3 16.24 4.12 0.00 o 1 14 3 15.90 3.00 0.00 o -2 0 4 90.50 1.43 0.00 o 2 0 4 130.92 1.81 0.00 o -4 1 4 24.73 2.60 0.00 o -3 1 4 55.79 1.94 0.00 o -2 1 4 50.94 1.40 0.00 o -1 1 4 97.74 1.06 0.00 o 0 1 4 56.94 1.29 0.00 o 1 1 4 82.27 1.28 0.00 o 3 1 4 19.73 2.78 0.00 o -4 2 4 19.75 2.70 0.00 o -3 2 4 53.22 2.89 0.00 o -2 2 4 158.94 1.73 0.00 o -1 2 4 24.35 1.42 0.00 o 0 2 4 139.76 1.28 0.00 o 2 2 4 142.95 2.05 0.00 o 4 2 4 19.10 3.04 0.00 o -3 3 4 29.65 1.84 0.00 o -2 3 4 38.53 1.36 0.00 o -1 3 4 108.59 1.52 0.00 o 0 3 4 55.41 1.47 0.00 o 1 3 4 102.56 1.49 0.00 o 2 3 4 88.48 1.74 0.00 o 3 3 4 21.55 2.58 0.00 o 4 3 4 29.63 3.80 0.00 o -2 4 4 28.36 2.10 0.00 o -1 4 4 26.68 1.64 0.00 o 0 4 4 86.49 1.52 0.00 o 1 4 4 143.63 1.85 0.00 o 2 4 4 34.73 2.05 0.00 o 3 4 4 17.00 2.59 0.00 o 4 4 4 17.09 4.06 0.00 o -4 5 4 23.66 3.26 0.00 o -1 5 4 88.17 1.46 0.00 o 0 5 4 117.90 1.71 0.00 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3.06 0.00 o 2 6 5 26.16 2.18 0.00 o -2 7 5 52.03 2.15 0.00 o -1 7 5 117.69 2.85 0.00 o 0 7 5 89.47 2.37 0.00 o 2 7 5 118.50 2.66 0.00 o 3 7 5 39.31 3.25 0.00 o 4 7 5 47.28 7.34 0.00 o -2 8 5 13.90 3.16 0.00 o -1 8 5 65.50 2.56 0.00 o 0 8 5 45.30 2.01 0.00 o 1 8 5 83.72 2.93 0.00 o 2 8 5 38.65 2.48 0.00 o -1 9 5 42.39 2.63 0.00 o 0 9 5 42.98 1.99 0.00 o 1 9 5 31.35 4.38 0.00 o 2 9 5 60.55 3.05 0.00 o 3 9 5 40.10 6.03 0.00 o 4 9 5 29.53 3.82 0.00 o 1 10 5 20.27 3.24 0.00 o 2 10 5 24.45 3.99 0.00 o -1 11 5 24.29 3.91 0.00 o 0 11 5 38.26 2.92 0.00 o 3 11 5 28.19 5.53 0.00 o -3 12 5 15.47 3.68 0.00 o 1 13 5 17.11 3.71 0.00 o -4 0 6 68.28 4.06 0.00 o 0 0 6 371.48 1.94 0.00 o 2 0 6 17.72 2.63 0.00 o 4 0 6 28.29 3.73 0.00 o -4 1 6 47.83 3.23 0.00 o -3 1 6 17.74 2.02 0.00 o -2 1 6 197.55 2.35 0.00 o 0 1 6 170.59 1.34 0.00 o 1 1 6 16.21 3.02 0.00 o 3 1 6 37.75 2.00 0.00 o -4 2 6 42.60 3.18 0.00 o -3 2 6 30.95 2.51 0.00 o 0 2 6 36.55 1.75 0.00 o 1 2 6 49.78 1.84 0.00 o 2 2 6 69.58 1.70 0.00 o 3 2 6 10.51 2.35 0.00 o -3 3 6 81.85 2.76 0.00 o -2 3 6 36.32 1.52 0.00 o -1 3 6 90.86 1.40 0.00 o 0 3 6 166.69 1.90 0.00 o 1 3 6 120.55 1.69 0.00 o 2 3 6 43.09 1.92 0.00 o 3 3 6 24.42 2.44 0.00 o 4 3 6 32.21 4.03 0.00 o -3 4 6 70.08 2.18 0.00 o -2 4 6 57.19 1.86 0.00 o -1 4 6 49.30 1.50 0.00 o 0 4 6 24.25 2.55 0.00 o 1 4 6 58.14 1.56 0.00 o 2 4 6 37.49 1.92 0.00 o -3 5 6 33.59 4.69 0.00 o -1 5 6 343.45 4.24 0.00 o 0 5 6 172.97 1.94 0.00 o 1 5 6 24.92 1.70 0.00 o 2 5 6 88.09 2.38 0.00 o 3 5 6 27.65 2.94 0.00 o 4 5 6 29.72 4.97 0.00 o -3 6 6 31.19 2.78 0.00 o -2 6 6 37.60 2.10 0.00 o -1 6 6 23.85 2.18 0.00 o 0 6 6 94.39 2.34 0.00 o 3 6 6 18.76 3.64 0.00 o -3 7 6 25.39 3.54 0.00 o -2 7 6 18.00 2.54 0.00 o -1 7 6 105.59 2.65 0.00 o 0 7 6 16.02 2.74 0.00 o 1 7 6 112.79 2.79 0.00 o 2 7 6 105.75 2.53 0.00 o -3 8 6 17.06 3.96 0.00 o 0 8 6 16.24 2.69 0.00 o 1 8 6 32.03 2.50 0.00 o 2 8 6 45.63 2.44 0.00 o 3 8 6 18.75 3.28 0.00 o -1 9 6 32.02 5.03 0.00 o 0 9 6 21.10 2.28 0.00 o 1 9 6 86.58 3.52 0.00 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