#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/09/2010904.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_2010904_Fobs loop_ _publ_author_name 'Steiner, Thomas' 'Schreurs, Antoine M. M.' 'Lutz, Martin' 'Kroon, Jan' _publ_section_title ; Strong intramolecular O---H···O hydrogen bonds in quinaldic acid N-oxide and picolinic acid N-oxide ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 577 _journal_page_last 579 _journal_volume 56 _journal_year 2000 _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 112.610 _cell_angle_gamma 90.000 _cell_length_a 6.8020 _cell_length_b 6.0660 _cell_length_c 7.8040 _exptl_crystal_F_000 144.00 _reflns_d_resolution_high 0.7716 _[local]_cod_data_source_file de1129Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'de1129 compound (i): picolinic acid n-oxide' _shelx_refln_list_code 4 _shelx_f_calc_maximum 46.73 _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+1/2, -z' '-x, -y, -z' 'x, -y-1/2, 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 0 166.07 168.29 3.52 o 2 0 0 24.95 23.90 0.74 o 3 0 0 540.12 603.07 9.70 o 4 0 0 2.98 3.72 0.19 o 5 0 0 58.90 57.31 0.91 o 6 0 0 159.76 145.34 2.63 o 7 0 0 0.01 0.55 0.31 o 8 0 0 0.00 0.01 0.30 o 1 1 0 1189.67 1147.85 13.52 o 2 1 0 1.52 0.53 0.09 o 3 1 0 638.58 685.15 4.99 o 4 1 0 364.86 401.50 3.20 o 5 1 0 2.90 4.76 0.09 o 6 1 0 42.52 37.05 0.27 o 7 1 0 1.01 0.53 0.18 o 8 1 0 0.09 0.31 0.42 o 1 2 0 116.49 108.55 0.92 o 2 2 0 13.76 13.21 0.14 o 3 2 0 339.30 377.33 5.75 o 4 2 0 2.19 2.54 0.11 o 5 2 0 42.41 39.86 0.77 o 6 2 0 127.99 118.21 2.54 o 7 2 0 0.02 -0.24 0.24 o 1 3 0 358.11 377.87 4.11 o 2 3 0 0.50 0.93 0.10 o 3 3 0 264.07 271.97 1.81 o 4 3 0 188.72 205.64 2.52 o 5 3 0 0.81 0.85 0.18 o 6 3 0 31.94 29.63 0.54 o 7 3 0 0.87 -0.01 0.50 o 0 4 0 2184.09 2325.72 64.87 o 1 4 0 29.07 26.74 0.15 o 2 4 0 3.98 4.38 0.18 o 3 4 0 134.59 140.54 1.32 o 4 4 0 1.30 1.53 0.22 o 5 4 0 18.59 19.14 0.42 o 6 4 0 71.38 69.31 2.22 o 7 4 0 0.37 0.29 1.12 o 1 5 0 110.49 109.34 0.45 o 2 5 0 1.42 1.63 0.12 o 3 5 0 73.33 73.19 2.22 o 4 5 0 72.25 72.92 1.13 o 5 5 0 0.02 -0.37 0.37 o 6 5 0 19.63 20.67 0.79 o 0 6 0 598.36 580.27 8.79 o 1 6 0 3.26 3.74 0.17 o 2 6 0 1.04 1.17 0.19 o 3 6 0 55.92 54.24 1.49 o 4 6 0 0.72 0.12 0.66 o 5 6 0 6.63 6.86 0.71 o 1 7 0 45.43 40.58 1.07 o 2 7 0 2.02 1.67 0.22 o 3 7 0 18.86 19.34 1.38 o -8 0 1 0.01 -0.40 0.43 o -7 0 1 0.56 1.15 0.29 o -6 0 1 13.76 12.62 0.17 o -5 0 1 60.15 58.48 0.99 o -4 0 1 6.04 6.66 0.35 o -3 0 1 10.33 11.29 0.18 o -2 0 1 148.63 145.19 1.21 o 0 0 1 629.81 620.27 6.36 o 1 0 1 463.40 429.60 13.68 o 2 0 1 40.95 42.50 0.77 o 3 0 1 100.21 104.39 1.78 o 4 0 1 46.28 47.94 2.88 o 5 0 1 76.22 67.75 1.91 o 6 0 1 2.08 2.22 0.18 o 7 0 1 8.32 9.44 0.41 o -8 1 1 11.91 12.94 0.57 o -7 1 1 15.41 12.59 0.28 o -6 1 1 10.71 11.38 0.17 o -5 1 1 34.54 35.33 0.21 o -4 1 1 51.03 61.55 0.33 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16.35 0.33 o 7 3 1 3.93 3.65 0.99 o -7 4 1 0.13 1.12 0.43 o -6 4 1 4.29 3.94 0.36 o -5 4 1 15.60 15.51 0.41 o -4 4 1 1.31 1.49 0.12 o -3 4 1 0.07 0.08 0.13 o -2 4 1 16.68 15.74 0.31 o -1 4 1 80.91 80.14 0.96 o 0 4 1 85.23 86.52 0.90 o 1 4 1 57.72 58.82 0.68 o 2 4 1 11.42 12.64 0.22 o 3 4 1 18.80 19.44 0.20 o 4 4 1 11.08 11.39 0.32 o 5 4 1 39.32 40.12 1.38 o 6 4 1 0.57 0.61 0.66 o -6 5 1 2.37 3.33 0.43 o -5 5 1 9.48 11.39 0.45 o -4 5 1 15.21 16.57 0.42 o -3 5 1 1.03 1.20 0.14 o -2 5 1 7.11 7.28 0.21 o -1 5 1 94.59 101.72 4.41 o 0 5 1 13.45 12.78 0.16 o 1 5 1 28.27 28.95 0.55 o 2 5 1 6.55 6.80 0.15 o 3 5 1 29.84 29.96 0.31 o 4 5 1 0.83 1.50 0.31 o 5 5 1 0.13 0.03 0.28 o -5 6 1 4.36 4.25 0.57 o -4 6 1 0.43 1.49 0.26 o -3 6 1 0.88 0.82 0.14 o -2 6 1 1.52 1.87 0.18 o -1 6 1 29.29 28.83 0.44 o 0 6 1 24.73 26.17 0.32 o 1 6 1 11.33 12.00 0.30 o 2 6 1 6.17 6.57 0.28 o 3 6 1 4.18 4.63 0.25 o 4 6 1 2.77 2.84 0.50 o -3 7 1 1.08 1.32 1.08 o -2 7 1 0.48 0.73 0.28 o -1 7 1 41.36 37.60 0.76 o 0 7 1 10.06 9.10 0.32 o 1 7 1 6.88 6.58 0.22 o 2 7 1 3.60 2.76 0.23 o 3 7 1 11.55 12.07 0.70 o -8 0 2 6.51 7.80 0.43 o -7 0 2 0.67 0.96 0.29 o -6 0 2 10.29 10.39 0.30 o -5 0 2 32.33 32.28 0.39 o -4 0 2 15.70 17.69 0.26 o -3 0 2 0.07 -0.03 0.08 o -2 0 2 6.57 6.19 0.28 o -1 0 2 89.53 86.50 1.75 o 0 0 2 393.56 386.12 6.45 o 1 0 2 119.18 111.56 1.54 o 2 0 2 80.62 76.00 0.84 o 3 0 2 18.59 20.30 0.14 o 4 0 2 40.46 36.58 0.32 o 5 0 2 0.01 0.11 0.12 o 6 0 2 16.00 16.75 0.58 o -8 1 2 0.47 1.29 0.33 o -7 1 2 19.28 18.77 0.31 o -6 1 2 5.37 5.39 0.36 o -5 1 2 147.97 151.56 0.83 o -4 1 2 0.51 1.16 0.08 o -3 1 2 158.83 163.68 4.39 o -2 1 2 253.35 237.48 4.37 o -1 1 2 329.93 340.12 3.29 o 0 1 2 27.09 30.21 0.24 o 1 1 2 7.83 10.80 0.13 o 2 1 2 38.22 38.26 0.34 o 3 1 2 30.89 29.96 0.31 o 4 1 2 4.36 4.69 0.14 o 5 1 2 0.41 0.03 0.12 o 6 1 2 0.01 -0.14 0.14 o 7 1 2 0.92 1.21 0.42 o -8 2 2 5.79 5.62 0.31 o -7 2 2 0.59 1.24 0.39 o -6 2 2 9.07 9.82 0.34 o -5 2 2 23.00 21.36 1.11 o -4 2 2 8.66 8.01 0.36 o -3 2 2 0.23 0.48 0.10 o -2 2 2 3.12 2.32 0.09 o -1 2 2 46.15 46.76 0.40 o 0 2 2 219.91 214.68 1.70 o 1 2 2 68.54 64.71 0.65 o 2 2 2 45.28 42.98 0.34 o 3 2 2 12.17 12.09 0.26 o 4 2 2 33.10 30.48 0.32 o 5 2 2 0.02 0.03 0.10 o 6 2 2 13.34 14.59 0.27 o 7 2 2 3.53 4.10 0.35 o -8 3 2 0.74 0.65 0.36 o -7 3 2 11.58 10.25 0.40 o -6 3 2 4.89 4.93 0.35 o -5 3 2 103.30 102.17 3.00 o -4 3 2 0.18 0.15 0.08 o -3 3 2 65.76 62.27 0.58 o -2 3 2 87.70 89.66 0.85 o -1 3 2 119.29 112.23 0.70 o 0 3 2 13.18 10.50 0.14 o 1 3 2 6.31 7.05 0.11 o 2 3 2 20.97 21.04 0.19 o 3 3 2 15.74 16.05 0.27 o 4 3 2 3.57 3.66 0.15 o 5 3 2 0.02 0.04 0.14 o 6 3 2 0.02 -0.04 0.27 o -7 4 2 0.44 0.60 0.30 o -6 4 2 6.64 7.01 0.30 o -5 4 2 9.94 9.57 0.26 o -4 4 2 0.95 0.41 0.09 o -3 4 2 1.20 1.39 0.08 o -2 4 2 0.05 0.03 0.14 o -1 4 2 14.15 13.72 0.84 o 0 4 2 61.54 60.74 0.46 o 1 4 2 19.74 19.05 0.33 o 2 4 2 10.50 9.81 0.14 o 3 4 2 4.05 3.57 0.12 o 4 4 2 20.48 19.95 0.21 o 5 4 2 0.05 -0.19 0.31 o 6 4 2 8.08 8.13 0.39 o -6 5 2 3.80 3.54 0.48 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561.01 548.98 6.59 o 5 0 3 13.03 12.79 0.25 o 6 0 3 1.06 1.32 0.32 o -8 1 3 3.86 5.80 0.28 o -7 1 3 0.75 0.94 0.20 o -6 1 3 249.10 244.99 6.05 o -5 1 3 313.84 303.40 2.79 o -4 1 3 0.36 0.18 0.06 o -3 1 3 246.78 261.84 3.69 o -2 1 3 149.04 150.49 1.21 o -1 1 3 103.45 97.22 0.58 o 0 1 3 1839.09 1779.99 18.96 o 1 1 3 189.79 196.82 1.05 o 2 1 3 0.49 0.61 0.12 o 3 1 3 438.51 429.53 3.37 o 4 1 3 2.30 2.64 0.10 o 5 1 3 2.34 2.55 0.20 o 6 1 3 1.39 2.06 0.43 o -8 2 3 0.98 2.21 0.93 o -7 2 3 4.92 5.17 0.34 o -6 2 3 290.83 285.18 9.72 o -5 2 3 66.61 65.73 0.37 o -4 2 3 24.33 24.44 0.76 o -3 2 3 8.98 7.66 0.31 o -2 2 3 503.96 533.20 3.00 o -1 2 3 7.25 7.41 0.07 o 0 2 3 60.48 66.23 0.47 o 1 2 3 174.40 177.44 1.33 o 2 2 3 7.51 7.19 0.18 o 3 2 3 80.47 77.44 0.81 o 4 2 3 452.26 440.97 3.01 o 5 2 3 10.48 10.38 0.38 o 6 2 3 0.88 0.36 0.44 o -8 3 3 3.66 5.88 1.02 o -7 3 3 0.11 0.55 0.32 o -6 3 3 158.27 156.83 3.04 o -5 3 3 195.71 194.67 3.62 o -4 3 3 0.04 0.07 0.12 o -3 3 3 117.33 123.30 0.51 o -2 3 3 74.41 76.82 0.61 o -1 3 3 40.49 34.95 0.23 o 0 3 3 751.06 735.29 8.57 o 1 3 3 77.91 76.74 0.39 o 2 3 3 0.25 0.24 0.10 o 3 3 3 281.93 276.23 3.12 o 4 3 3 2.24 2.36 0.15 o 5 3 3 0.91 1.67 0.49 o 6 3 3 1.88 1.97 0.51 o -7 4 3 3.04 3.41 0.30 o -6 4 3 178.73 175.82 5.89 o -5 4 3 44.40 46.39 0.41 o -4 4 3 6.85 6.34 0.14 o -3 4 3 0.22 0.32 0.09 o -2 4 3 173.69 182.72 7.26 o -1 4 3 1.62 1.64 0.10 o 0 4 3 18.13 17.69 0.24 o 1 4 3 75.27 75.60 0.26 o 2 4 3 2.40 2.52 0.14 o 3 4 3 30.39 29.90 0.33 o 4 4 3 262.57 261.04 1.27 o 5 4 3 5.91 6.51 0.38 o -6 5 3 76.03 70.41 6.05 o -5 5 3 97.19 98.99 1.24 o -4 5 3 0.01 -0.11 0.57 o -3 5 3 45.56 45.51 0.50 o -2 5 3 32.05 32.74 0.41 o -1 5 3 7.13 6.43 0.22 o 0 5 3 228.37 225.56 4.09 o 1 5 3 18.95 18.72 0.22 o 2 5 3 0.09 0.50 0.15 o 3 5 3 147.33 147.07 1.11 o 4 5 3 1.85 2.43 0.64 o -5 6 3 25.82 27.24 0.61 o -4 6 3 0.86 -0.22 0.36 o -3 6 3 1.56 1.44 0.37 o -2 6 3 58.45 60.38 0.87 o -1 6 3 0.31 0.50 0.16 o 0 6 3 5.11 5.30 0.20 o 1 6 3 34.63 32.65 0.73 o 2 6 3 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-4 2 4 16.82 20.13 0.25 o -3 2 4 15.54 16.51 0.22 o -2 2 4 39.23 42.39 0.34 o -1 2 4 21.14 24.16 0.16 o 0 2 4 1.59 1.28 0.05 o 1 2 4 44.89 41.69 0.31 o 2 2 4 25.74 24.67 0.39 o 3 2 4 227.93 225.27 2.98 o 4 2 4 10.36 11.05 0.19 o 5 2 4 13.98 15.82 1.35 o -8 3 4 3.05 4.25 0.51 o -7 3 4 2.28 1.87 0.39 o -6 3 4 135.85 134.26 3.58 o -5 3 4 8.79 7.98 0.20 o -4 3 4 8.75 8.81 0.12 o -3 3 4 188.60 202.99 2.18 o -2 3 4 45.56 43.11 0.48 o -1 3 4 37.90 37.90 0.37 o 0 3 4 140.06 146.36 0.63 o 1 3 4 2.97 2.76 0.13 o 2 3 4 11.71 11.36 0.13 o 3 3 4 148.05 151.75 1.96 o 4 3 4 0.72 0.41 0.27 o 5 3 4 2.35 1.20 0.48 o -7 4 4 18.71 17.78 0.52 o -6 4 4 16.74 17.26 0.58 o -5 4 4 0.96 0.73 0.23 o -4 4 4 8.26 9.20 0.28 o -3 4 4 6.27 6.55 0.12 o -2 4 4 11.69 12.53 0.16 o -1 4 4 17.25 17.41 0.37 o 0 4 4 0.01 -0.02 0.12 o 1 4 4 13.21 12.75 0.16 o 2 4 4 21.38 21.67 0.24 o 3 4 4 138.06 139.13 0.68 o 4 4 4 5.06 6.87 0.65 o -6 5 4 74.62 74.50 0.86 o -5 5 4 2.07 2.36 0.28 o -4 5 4 3.80 4.50 0.18 o -3 5 4 67.41 67.34 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