#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:23:45 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180859 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/90/2019099.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_2019099_Fobs loop_ _publ_author_name 'J\'unior, Anderson A. B. C.' 'De Carvalho, Gustavo S. G.' 'Marques, Lippy F.' 'Corr\^ea, Charlane C.' 'Da Silva, Adilson D.' 'Machado, Fl\'avia C.' _publ_section_title ; The zwitterionic structure of 2-hydroxy-4-[(2-hydroxybenzylidene)amino]benzoic acid ; _journal_coeditor_code SK3499 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 934 _journal_page_last 936 _journal_volume 69 _journal_year 2013 _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 90.000 _cell_angle_beta 96.212 _cell_angle_gamma 90.000 _cell_length_a 3.8393 _cell_length_b 18.3309 _cell_length_c 16.4738 _exptl_crystal_F_000 536.00 _reflns_d_resolution_high 0.8006 _cod_data_source_file sk3499Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' teste in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 245.09 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 1.61 0.96 0.27 o 4 0 0 65.14 62.91 2.28 o 1 1 0 5808.95 5773.69 16.02 o 2 1 0 27.03 21.73 0.42 o 3 1 0 293.05 290.49 1.85 o 4 1 0 90.86 88.21 2.44 o 1 2 0 644.52 590.93 1.84 o 2 2 0 86.50 87.44 0.79 o 3 2 0 143.04 139.77 1.37 o 4 2 0 0.04 0.10 0.82 o 1 3 0 2970.27 2888.63 9.42 o 2 3 0 837.46 802.73 2.65 o 3 3 0 35.50 38.98 1.11 o 4 3 0 4.03 1.86 0.94 o 0 4 0 201.27 211.49 2.03 o 1 4 0 44.23 35.00 0.51 o 2 4 0 166.51 157.86 1.19 o 3 4 0 104.05 106.94 1.26 o 4 4 0 11.48 10.79 0.97 o 1 5 0 93.40 81.69 0.86 o 2 5 0 37.93 39.14 0.67 o 3 5 0 0.50 0.37 0.28 o 4 5 0 36.82 36.02 1.60 o 0 6 0 4263.88 4125.70 24.50 o 1 6 0 198.36 212.33 1.34 o 2 6 0 0.25 0.78 0.28 o 3 6 0 12.79 12.34 0.53 o 4 6 0 20.37 25.06 1.36 o 1 7 0 228.52 239.71 1.56 o 2 7 0 301.77 290.92 2.36 o 3 7 0 107.44 109.19 1.35 o 4 7 0 11.21 13.27 1.22 o 0 8 0 1542.53 1666.48 7.04 o 1 8 0 29.47 23.08 0.57 o 2 8 0 19.61 16.71 0.49 o 3 8 0 3.01 1.80 0.37 o 4 8 0 275.82 297.60 4.67 o 1 9 0 354.29 389.50 2.42 o 2 9 0 44.64 44.00 0.92 o 3 9 0 62.85 69.97 1.30 o 4 9 0 161.34 175.12 3.71 o 0 10 0 4919.81 5324.64 28.98 o 1 10 0 467.64 485.48 2.88 o 2 10 0 9.85 9.42 0.54 o 3 10 0 10.72 10.85 0.75 o 4 10 0 3.48 4.82 1.00 o 1 11 0 1.74 0.48 0.32 o 2 11 0 16.26 18.58 0.77 o 3 11 0 170.72 181.90 2.74 o 4 11 0 3.57 2.52 1.08 o 0 12 0 81.46 96.21 2.10 o 1 12 0 393.85 398.41 3.06 o 2 12 0 41.17 42.61 1.17 o 3 12 0 0.02 1.99 0.79 o 4 12 0 37.19 36.85 2.00 o 1 13 0 203.39 200.48 2.24 o 2 13 0 33.48 33.46 0.87 o 3 13 0 25.81 24.03 1.28 o 0 14 0 124.69 134.57 2.92 o 1 14 0 0.60 0.47 0.44 o 2 14 0 111.31 114.89 1.76 o 3 14 0 4.01 3.79 0.89 o 1 15 0 37.89 30.79 1.12 o 2 15 0 81.99 87.48 1.74 o 3 15 0 1.51 3.04 1.02 o 0 16 0 12.02 8.17 0.93 o 1 16 0 270.32 255.82 3.45 o 2 16 0 145.53 157.20 2.78 o 3 16 0 2.57 1.31 0.98 o 1 17 0 86.20 77.58 2.03 o 2 17 0 154.96 166.93 3.23 o 3 17 0 45.37 51.50 2.38 o 0 18 0 31.53 26.02 1.60 o 1 18 0 23.02 19.00 1.21 o 2 18 0 4.31 3.87 0.86 o 1 19 0 13.07 7.80 0.94 o 2 19 0 1.07 0.48 0.93 o 0 20 0 107.07 100.21 3.38 o 1 20 0 94.23 97.33 2.50 o 2 20 0 0.87 -0.60 0.95 o 1 21 0 59.54 58.28 2.23 o 0 22 0 7.87 5.06 1.44 o 1 22 0 1.22 1.02 0.93 o -3 0 1 311.97 315.04 2.93 o -1 0 1 404.88 352.68 2.35 o 1 0 1 416.51 345.63 1.49 o 3 0 1 198.49 202.98 2.03 o -4 1 1 109.57 109.65 3.10 o -3 1 1 101.48 96.68 1.13 o -2 1 1 7.11 4.58 0.27 o -1 1 1 396.16 405.02 1.50 o 1 1 1 275.48 241.89 1.15 o 2 1 1 187.56 183.50 1.08 o 3 1 1 377.01 373.77 2.02 o 4 1 1 57.72 57.41 2.40 o -4 2 1 2.70 1.21 0.65 o -3 2 1 10.75 9.22 0.42 o -2 2 1 66.44 77.73 0.88 o -1 2 1 10983.92 10981.23 40.45 o 0 2 1 914.90 487.62 50.79 o 1 2 1 192.65 191.11 1.12 o 2 2 1 0.00 -0.06 0.16 o 3 2 1 189.08 187.70 1.34 o 4 2 1 43.15 39.08 3.21 o -4 3 1 1.73 0.50 0.85 o -3 3 1 49.08 49.05 0.84 o -2 3 1 0.44 0.81 0.25 o -1 3 1 17412.49 16769.58 72.37 o 0 3 1 4478.35 4328.44 31.15 o 1 3 1 179.56 207.77 0.99 o 2 3 1 43.91 45.89 0.60 o 3 3 1 64.80 65.17 0.83 o 4 3 1 2.86 1.94 1.00 o -4 4 1 0.15 -0.84 0.84 o -3 4 1 3.99 3.76 0.31 o -2 4 1 36.76 39.19 0.84 o -1 4 1 10.01 7.64 0.34 o 0 4 1 2.19 2.75 0.57 o 1 4 1 498.88 502.25 2.03 o 2 4 1 766.26 777.45 3.57 o 3 4 1 0.71 -0.14 0.24 o 4 4 1 0.98 -0.88 0.88 o -4 5 1 6.05 6.34 0.87 o -3 5 1 7.15 7.30 0.45 o -2 5 1 457.13 467.22 2.31 o -1 5 1 398.52 389.90 2.03 o 0 5 1 455.17 399.27 2.78 o 1 5 1 121.45 144.03 1.02 o 2 5 1 618.62 591.72 5.67 o 3 5 1 46.31 44.73 0.79 o 4 5 1 10.60 10.65 1.00 o -4 6 1 3.94 5.52 0.89 o -3 6 1 0.89 0.53 0.33 o -2 6 1 964.03 1031.25 5.76 o -1 6 1 730.13 732.60 3.24 o 0 6 1 24.01 12.62 0.47 o 1 6 1 208.94 193.88 1.41 o 2 6 1 483.47 502.62 5.89 o 3 6 1 18.25 16.21 0.47 o 4 6 1 28.03 27.24 1.44 o -4 7 1 18.92 18.82 1.34 o -3 7 1 27.69 25.72 0.78 o -2 7 1 6.92 5.04 0.37 o -1 7 1 1374.32 1422.69 6.32 o 0 7 1 599.79 660.99 3.20 o 1 7 1 58.29 43.48 0.71 o 2 7 1 26.95 32.40 0.68 o 3 7 1 0.51 0.43 0.25 o 4 7 1 0.06 1.03 0.82 o -4 8 1 47.58 51.43 2.10 o -3 8 1 0.15 -0.39 0.39 o -2 8 1 0.79 0.57 0.25 o -1 8 1 0.13 0.71 0.24 o 0 8 1 708.56 718.76 4.62 o 1 8 1 583.51 607.93 3.32 o 2 8 1 0.08 -0.25 0.25 o 3 8 1 38.94 38.41 0.80 o 4 8 1 92.46 104.23 2.81 o -4 9 1 7.11 11.74 1.31 o -3 9 1 15.63 13.69 0.65 o -2 9 1 35.90 33.98 0.78 o -1 9 1 91.16 91.91 1.19 o 0 9 1 2531.58 2701.11 12.25 o 1 9 1 61.61 84.19 1.16 o 2 9 1 31.27 27.96 0.67 o 3 9 1 34.92 36.70 0.91 o 4 9 1 0.40 1.41 0.94 o -4 10 1 0.86 3.36 0.97 o -3 10 1 45.09 48.54 1.20 o -2 10 1 25.19 23.20 0.73 o -1 10 1 3.45 3.67 0.39 o 0 10 1 403.18 498.57 3.17 o 1 10 1 0.87 2.46 0.35 o 2 10 1 9.71 9.93 0.54 o 3 10 1 463.12 479.08 3.99 o 4 10 1 0.14 -0.87 0.91 o -4 11 1 20.17 16.38 1.42 o -3 11 1 51.31 54.90 1.49 o -2 11 1 87.85 93.70 1.53 o -1 11 1 13.84 13.31 0.57 o 0 11 1 334.44 366.77 6.42 o 1 11 1 3.66 6.55 0.42 o 2 11 1 51.66 53.22 1.21 o 3 11 1 724.05 789.22 5.70 o 4 11 1 11.99 8.76 1.11 o -4 12 1 3.12 1.78 1.08 o -3 12 1 109.78 112.74 2.46 o -2 12 1 11.05 9.71 0.62 o -1 12 1 134.24 144.84 1.85 o 0 12 1 657.40 717.08 3.97 o 1 12 1 20.93 16.96 0.66 o 2 12 1 151.97 154.16 1.92 o 3 12 1 214.08 217.51 3.16 o 4 12 1 34.24 32.10 1.80 o -3 13 1 37.83 38.25 1.61 o -2 13 1 12.72 12.55 0.73 o -1 13 1 61.87 66.72 1.37 o 0 13 1 98.19 100.60 1.61 o 1 13 1 477.26 491.41 3.33 o 2 13 1 1.84 1.41 0.45 o 3 13 1 21.07 23.95 1.48 o -3 14 1 77.27 74.51 2.23 o -2 14 1 329.21 336.02 2.65 o -1 14 1 72.74 73.33 1.57 o 0 14 1 90.84 87.78 1.66 o 1 14 1 10.38 9.00 0.61 o 2 14 1 186.76 194.50 2.44 o 3 14 1 47.03 47.57 2.06 o -3 15 1 42.02 40.46 1.73 o -2 15 1 67.54 66.93 1.61 o -1 15 1 31.16 25.21 1.05 o 0 15 1 56.22 60.31 1.43 o 1 15 1 115.11 107.72 2.02 o 2 15 1 69.19 68.95 1.51 o 3 15 1 5.00 6.51 1.08 o -3 16 1 67.70 69.23 2.71 o -2 16 1 98.49 96.90 2.29 o -1 16 1 26.41 20.93 1.01 o 0 16 1 13.42 11.26 0.76 o 1 16 1 4.06 2.66 0.61 o 2 16 1 6.02 5.86 0.87 o 3 16 1 46.50 51.74 2.18 o -3 17 1 34.88 42.20 2.39 o -2 17 1 5.76 5.33 0.91 o -1 17 1 39.47 36.42 1.49 o 0 17 1 258.71 235.69 2.92 o 1 17 1 9.29 7.64 0.85 o 2 17 1 2.23 1.80 0.81 o 3 17 1 13.44 13.51 1.47 o -2 18 1 14.54 11.47 1.04 o -1 18 1 138.44 130.50 2.64 o 0 18 1 2.05 1.33 0.55 o 1 18 1 0.19 1.37 0.72 o 2 18 1 0.39 -0.57 0.84 o -2 19 1 22.78 22.52 1.37 o -1 19 1 2.43 0.52 0.82 o 0 19 1 16.27 12.87 1.02 o 1 19 1 0.62 0.14 0.80 o 2 19 1 3.31 0.84 0.92 o -2 20 1 20.73 21.39 1.53 o -1 20 1 19.70 20.20 1.20 o 0 20 1 60.81 46.55 1.88 o 1 20 1 4.39 5.83 0.93 o 2 20 1 3.18 2.60 1.00 o -1 21 1 6.81 6.94 0.98 o 0 21 1 37.02 34.35 1.65 o 1 21 1 2.03 2.10 0.90 o -1 22 1 5.14 1.28 0.98 o 0 22 1 5.18 6.63 1.06 o 1 22 1 2.62 6.14 1.11 o -4 0 2 25.52 24.26 1.91 o -2 0 2 24.17 32.67 0.84 o 0 0 2 42.56 18.18 3.04 o 2 0 2 201.62 218.59 1.61 o 4 0 2 1.70 2.21 1.38 o -4 1 2 36.26 32.90 1.37 o -3 1 2 11.00 6.84 0.40 o -2 1 2 112.41 117.69 1.09 o -1 1 2 6120.89 5959.69 15.05 o 0 1 2 80.72 86.35 2.87 o 1 1 2 89.07 66.06 0.58 o 2 1 2 332.39 314.60 1.37 o 3 1 2 218.42 222.14 1.40 o 4 1 2 1.07 0.57 0.88 o -4 2 2 31.23 30.27 1.23 o -3 2 2 4.90 3.98 0.39 o -2 2 2 1.53 1.88 0.38 o -1 2 2 1705.65 1630.16 4.84 o 0 2 2 8846.05 8370.62 47.68 o 1 2 2 370.88 314.00 1.44 o 2 2 2 156.76 136.43 1.18 o 3 2 2 12.91 12.97 0.53 o 4 2 2 34.38 35.74 1.86 o -4 3 2 6.23 4.03 0.61 o -3 3 2 0.05 -0.29 0.33 o -2 3 2 1537.21 1540.29 6.00 o -1 3 2 3598.83 3589.77 12.83 o 0 3 2 1501.42 1393.56 6.48 o 1 3 2 353.71 385.64 1.80 o 2 3 2 91.32 91.12 1.14 o 3 3 2 0.29 0.40 0.40 o 4 3 2 149.77 153.02 3.51 o -4 4 2 1.15 0.23 0.61 o -3 4 2 72.00 78.03 1.11 o -2 4 2 185.27 176.34 1.33 o -1 4 2 364.83 376.22 1.79 o 0 4 2 16.14 11.71 0.36 o 1 4 2 1360.29 1363.88 3.15 o 2 4 2 443.30 459.11 2.61 o 3 4 2 1.59 0.94 0.38 o 4 4 2 44.44 44.55 2.03 o -4 5 2 1.69 0.43 0.71 o -3 5 2 153.89 156.24 1.53 o -2 5 2 690.96 697.46 3.87 o -1 5 2 12.82 8.57 0.49 o 0 5 2 8.32 8.19 0.34 o 1 5 2 987.01 986.35 3.16 o 2 5 2 28.34 30.56 0.53 o 3 5 2 0.11 -0.23 0.41 o 4 5 2 4.43 2.58 0.96 o -4 6 2 8.33 6.71 0.97 o -3 6 2 90.55 100.54 1.12 o -2 6 2 1.71 2.49 0.38 o -1 6 2 253.32 282.50 1.76 o 0 6 2 10.83 12.08 0.41 o 1 6 2 47.02 38.27 0.58 o 2 6 2 177.97 184.01 1.99 o 3 6 2 76.70 77.21 1.41 o 4 6 2 54.36 56.87 1.89 o -4 7 2 0.10 -0.83 0.83 o -3 7 2 29.77 28.35 0.74 o -2 7 2 24.20 20.05 0.62 o -1 7 2 417.42 426.42 2.19 o 0 7 2 60.04 66.41 0.95 o 1 7 2 41.49 35.87 0.69 o 2 7 2 163.46 170.84 1.40 o 3 7 2 65.21 67.05 1.31 o 4 7 2 7.17 7.13 0.97 o -4 8 2 0.74 -0.55 0.89 o -3 8 2 38.27 39.01 1.02 o -2 8 2 91.52 89.17 1.20 o -1 8 2 374.45 449.43 2.61 o 0 8 2 285.70 328.15 2.36 o 1 8 2 0.75 0.67 0.23 o 2 8 2 25.36 27.95 0.62 o 3 8 2 276.80 292.34 3.02 o 4 8 2 17.98 18.29 1.39 o -4 9 2 32.83 37.79 1.97 o -3 9 2 7.80 8.17 0.55 o -2 9 2 15.14 11.05 0.44 o -1 9 2 2901.92 3137.38 13.94 o 0 9 2 83.00 118.41 1.42 o 1 9 2 389.61 385.54 2.48 o 2 9 2 87.37 76.31 1.14 o 3 9 2 98.39 93.26 1.56 o 4 9 2 19.67 14.32 1.22 o -4 10 2 180.18 182.44 3.84 o -3 10 2 6.94 6.86 0.52 o -2 10 2 36.69 37.39 0.93 o -1 10 2 140.22 171.29 1.66 o 0 10 2 146.64 161.56 1.81 o 1 10 2 23.29 23.17 0.70 o 2 10 2 2.77 2.36 0.29 o 3 10 2 86.87 89.99 1.75 o 4 10 2 7.56 5.28 0.93 o -4 11 2 110.27 118.57 3.19 o -3 11 2 10.80 9.18 0.62 o -2 11 2 32.97 33.10 0.91 o -1 11 2 53.21 59.88 1.00 o 0 11 2 165.95 164.85 1.84 o 1 11 2 348.85 347.77 2.43 o 2 11 2 3.12 2.02 0.35 o 3 11 2 47.72 46.38 1.86 o 4 11 2 5.31 4.42 1.16 o -4 12 2 40.12 41.81 2.04 o -3 12 2 1.96 1.44 0.76 o -2 12 2 126.13 125.86 1.82 o -1 12 2 1231.91 1304.11 5.56 o 0 12 2 16.50 27.96 0.78 o 1 12 2 171.76 161.08 1.87 o 2 12 2 67.70 62.83 1.13 o 3 12 2 1.49 2.00 0.86 o -3 13 2 25.16 25.48 1.37 o -2 13 2 4.72 4.98 0.60 o -1 13 2 22.71 23.73 0.79 o 0 13 2 24.61 26.91 0.81 o 1 13 2 67.46 65.72 1.30 o 2 13 2 283.33 297.73 2.50 o 3 13 2 66.54 66.10 2.24 o -3 14 2 10.48 12.59 1.14 o -2 14 2 53.59 48.20 1.44 o -1 14 2 5.27 5.10 0.51 o 0 14 2 1.72 0.54 0.41 o 1 14 2 99.23 95.69 1.61 o 2 14 2 699.57 707.47 5.62 o 3 14 2 9.28 8.31 1.07 o -3 15 2 38.01 39.40 1.74 o -2 15 2 42.45 45.53 1.39 o -1 15 2 7.40 10.18 0.65 o 0 15 2 55.87 57.69 1.40 o 1 15 2 20.96 19.66 0.96 o 2 15 2 151.31 161.90 2.49 o 3 15 2 17.36 15.57 1.34 o -3 16 2 100.79 104.93 2.91 o -2 16 2 11.98 10.30 0.95 o -1 16 2 67.73 62.82 1.57 o 0 16 2 66.20 67.40 1.59 o 1 16 2 106.04 95.26 2.03 o 2 16 2 186.95 190.93 3.31 o 3 16 2 62.62 65.46 2.63 o -3 17 2 42.63 43.92 2.44 o -2 17 2 1.52 0.58 0.80 o -1 17 2 127.14 114.02 2.08 o 0 17 2 68.62 62.18 1.55 o 1 17 2 25.39 17.56 0.91 o 2 17 2 38.82 33.83 1.55 o 3 17 2 3.49 6.03 1.19 o -2 18 2 0.40 0.88 0.84 o -1 18 2 48.89 36.21 1.51 o 0 18 2 96.95 96.11 2.05 o 1 18 2 9.67 10.70 0.92 o 2 18 2 15.91 14.15 1.28 o -2 19 2 13.38 9.63 1.09 o -1 19 2 9.07 5.21 0.88 o 0 19 2 2.57 3.01 0.70 o 1 19 2 78.08 78.75 2.31 o 2 19 2 0.00 -0.84 1.06 o -2 20 2 6.03 7.07 1.13 o -1 20 2 19.16 17.93 1.31 o 0 20 2 29.31 23.20 1.35 o 1 20 2 1.80 1.93 0.83 o 2 20 2 18.35 20.89 1.55 o -1 21 2 33.25 29.70 1.64 o 0 21 2 2.95 3.08 0.83 o 1 21 2 20.55 20.95 1.47 o -1 22 2 0.02 -0.09 1.01 o 0 22 2 4.29 1.68 0.91 o 1 22 2 1.69 1.41 0.95 o -3 0 3 16.46 15.62 0.88 o -1 0 3 60069.33 61540.26 414.22 o 1 0 3 408.23 394.22 1.84 o 3 0 3 204.90 191.49 1.63 o -4 1 3 42.72 39.86 1.43 o -3 1 3 12.63 10.10 0.49 o -2 1 3 664.85 669.02 2.68 o -1 1 3 2793.01 2689.44 9.01 o 0 1 3 1932.76 2009.70 7.49 o 1 1 3 0.83 0.11 0.15 o 2 1 3 1093.31 1092.53 3.23 o 3 1 3 248.06 254.21 1.92 o 4 1 3 3.87 1.94 0.95 o -4 2 3 0.00 0.32 0.60 o -3 2 3 1.38 1.22 0.39 o -2 2 3 255.80 236.29 1.71 o -1 2 3 1953.05 1895.82 4.74 o 0 2 3 0.85 1.73 0.21 o 1 2 3 267.80 211.95 1.22 o 2 2 3 2631.77 2702.42 8.15 o 3 2 3 48.12 51.18 0.95 o 4 2 3 10.23 8.21 1.10 o -4 3 3 9.66 9.00 0.85 o -3 3 3 1.54 1.80 0.37 o -2 3 3 1142.82 1105.94 4.26 o -1 3 3 529.99 484.49 1.94 o 0 3 3 77.40 73.59 0.87 o 1 3 3 2460.27 2458.94 5.53 o 2 3 3 442.18 499.76 2.59 o 3 3 3 4.17 4.36 0.45 o 4 3 3 28.05 29.57 1.87 o -4 4 3 22.22 21.88 1.16 o -3 4 3 0.33 0.06 0.34 o -2 4 3 1180.64 1170.47 5.95 o -1 4 3 100.85 102.43 0.92 o 0 4 3 1564.80 1469.51 5.97 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