#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/14/2211494.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_2211494_Fobs loop_ _publ_author_name 'Long, Sihui' 'Siegler, Maxime' 'Li, Tonglei' _publ_section_title ; 2-Oxo-1,2-dihydropyridine-3-carboxylic acid ; _journal_coeditor_code KP2066 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o5664 _journal_page_last o5665 _journal_volume 62 _journal_year 2006 _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 94.640 _cell_angle_gamma 90.000 _cell_length_a 3.6400 _cell_length_b 11.5840 _cell_length_c 13.5650 _exptl_crystal_F_000 288.00 _reflns_d_resolution_high 0.7703 _[local]_cod_data_source_file kp2066Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' k06281 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 92.40 _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 38.21 38.35 1.38 o 4 0 0 21.84 18.09 2.96 o 1 1 0 456.73 423.57 4.41 o 2 1 0 27.85 20.49 0.80 o 3 1 0 7.96 7.36 0.96 o 4 1 0 0.23 0.16 2.14 o 0 2 0 4620.09 4072.33 120.67 o 1 2 0 3058.70 3108.22 32.43 o 2 2 0 161.13 166.90 2.41 o 3 2 0 71.51 76.95 2.43 o 4 2 0 10.00 4.84 2.28 o 1 3 0 277.11 249.95 2.95 o 2 3 0 94.08 88.92 1.76 o 3 3 0 86.47 93.24 2.46 o 4 3 0 22.73 25.42 3.31 o 0 4 0 62.52 81.57 1.60 o 1 4 0 103.08 110.02 1.45 o 2 4 0 2.72 3.00 0.37 o 3 4 0 62.23 63.31 2.32 o 4 4 0 110.08 113.20 5.49 o 1 5 0 41.40 45.12 1.86 o 2 5 0 119.45 123.43 2.64 o 3 5 0 104.07 108.82 3.18 o 4 5 0 401.75 484.45 12.81 o 0 6 0 478.78 483.93 17.15 o 1 6 0 26.20 34.74 2.54 o 2 6 0 64.32 66.13 2.09 o 3 6 0 0.01 -0.39 1.26 o 4 6 0 0.14 -0.26 2.80 o 1 7 0 1000.70 1122.85 31.68 o 2 7 0 95.43 97.80 3.31 o 3 7 0 67.47 69.53 4.06 o 4 7 0 71.33 66.60 5.25 o 0 8 0 83.45 91.38 3.46 o 1 8 0 206.25 198.90 5.51 o 2 8 0 12.31 12.06 1.38 o 3 8 0 5.97 7.32 2.81 o 1 9 0 235.03 269.47 6.87 o 2 9 0 20.54 18.75 1.80 o 3 9 0 3.05 0.54 4.38 o 0 10 0 133.10 140.56 7.28 o 1 10 0 5.51 6.28 1.66 o 2 10 0 34.30 28.70 2.10 o 3 10 0 26.46 24.89 3.08 o 1 11 0 41.59 33.63 2.51 o 2 11 0 0.00 1.86 2.52 o 3 11 0 8.52 10.03 3.24 o 0 12 0 197.86 202.02 10.31 o 1 12 0 19.43 16.71 2.81 o 2 12 0 8.04 7.26 2.39 o 1 13 0 53.46 56.30 4.47 o 2 13 0 57.67 50.39 4.13 o 0 14 0 9.86 2.95 6.10 o 1 14 0 53.28 43.22 7.35 o -3 0 1 140.50 152.37 3.79 o -1 0 1 2371.00 2182.06 32.59 o 1 0 1 6639.99 6349.88 133.39 o 3 0 1 4.87 4.49 1.77 o -4 1 1 73.09 72.22 4.27 o -3 1 1 60.81 58.51 1.82 o -2 1 1 14.14 16.33 0.62 o -1 1 1 477.84 444.77 4.99 o 0 1 1 192.94 177.64 1.96 o 1 1 1 8536.90 8293.35 322.65 o 2 1 1 1416.65 1458.24 33.00 o 3 1 1 2.63 2.42 0.96 o 4 1 1 17.11 11.40 2.32 o -4 2 1 26.61 22.44 2.86 o -3 2 1 23.28 23.93 2.23 o -2 2 1 140.16 131.47 1.77 o -1 2 1 172.53 156.71 2.09 o 0 2 1 693.18 580.50 6.88 o 1 2 1 5515.16 5200.56 68.61 o 2 2 1 1151.38 1200.48 16.93 o 3 2 1 149.69 153.01 3.64 o 4 2 1 11.35 10.41 2.92 o -4 3 1 8.76 7.04 4.96 o -3 3 1 5.90 4.49 0.96 o -2 3 1 213.40 210.84 3.44 o -1 3 1 40.99 39.29 1.32 o 0 3 1 103.90 88.12 1.29 o 1 3 1 11.55 8.65 0.36 o 2 3 1 208.64 202.77 2.94 o 3 3 1 29.10 30.02 1.75 o 4 3 1 0.04 -1.27 3.22 o -4 4 1 71.20 70.71 4.22 o -3 4 1 105.34 111.35 2.69 o -2 4 1 154.58 153.45 2.80 o -1 4 1 81.49 91.16 1.31 o 0 4 1 405.04 391.62 4.63 o 1 4 1 228.52 231.39 4.46 o 2 4 1 175.68 191.74 3.13 o 3 4 1 28.36 26.57 1.62 o 4 4 1 0.21 -0.40 1.72 o -4 5 1 18.56 20.71 3.63 o -3 5 1 65.74 62.52 2.42 o -2 5 1 87.27 83.86 1.99 o -1 5 1 50.84 52.14 3.40 o 0 5 1 507.28 581.03 11.74 o 1 5 1 268.84 300.36 5.55 o 2 5 1 11.96 10.57 1.10 o 3 5 1 0.24 0.30 1.24 o 4 5 1 2.15 1.38 2.57 o -4 6 1 93.30 109.64 5.32 o -3 6 1 366.36 413.02 15.57 o -2 6 1 104.06 101.88 3.53 o -1 6 1 11.90 8.59 0.59 o 0 6 1 825.72 921.55 12.78 o 1 6 1 405.59 432.73 11.02 o 2 6 1 11.70 14.32 1.23 o 3 6 1 0.06 -1.06 1.51 o 4 6 1 40.40 38.77 3.64 o -4 7 1 12.62 19.30 8.51 o -3 7 1 219.45 244.19 5.52 o -2 7 1 131.18 133.87 3.20 o -1 7 1 370.79 401.31 8.93 o 0 7 1 654.39 743.24 11.88 o 1 7 1 152.03 152.00 2.79 o 2 7 1 97.96 92.65 2.66 o 3 7 1 48.22 49.16 2.69 o 4 7 1 5.48 -0.51 6.68 o -4 8 1 17.48 10.03 4.82 o -3 8 1 30.92 29.94 2.31 o -2 8 1 18.07 12.64 3.02 o -1 8 1 43.33 49.14 1.31 o 0 8 1 252.23 272.58 5.20 o 1 8 1 33.19 32.78 1.24 o 2 8 1 42.38 48.22 3.59 o 3 8 1 0.54 -1.65 1.65 o -3 9 1 35.41 34.99 3.26 o -2 9 1 1.03 -0.41 1.64 o -1 9 1 70.53 75.35 2.03 o 0 9 1 0.29 0.49 0.80 o 1 9 1 105.63 109.81 2.17 o 2 9 1 259.59 291.32 8.80 o 3 9 1 49.00 46.56 2.78 o -3 10 1 1.01 -0.21 3.00 o -2 10 1 62.85 65.76 3.09 o -1 10 1 34.58 36.01 1.71 o 0 10 1 1.45 0.72 1.25 o 1 10 1 208.14 215.06 4.81 o 2 10 1 4.64 4.36 1.73 o 3 10 1 0.24 0.12 2.21 o -3 11 1 0.02 -3.20 4.48 o -2 11 1 19.65 13.89 2.35 o -1 11 1 68.04 61.96 3.58 o 0 11 1 48.74 44.25 3.03 o 1 11 1 1.45 -1.10 2.24 o 2 11 1 9.03 3.94 3.02 o 3 11 1 10.49 11.53 3.22 o -2 12 1 70.49 70.48 12.21 o -1 12 1 59.85 46.32 5.89 o 0 12 1 172.02 169.28 6.29 o 1 12 1 51.21 36.11 3.40 o 2 12 1 0.96 -1.84 2.33 o -2 13 1 4.21 11.29 3.39 o -1 13 1 4.01 2.58 2.72 o 0 13 1 6.82 8.08 2.33 o 1 13 1 113.52 117.71 5.96 o 2 13 1 62.26 64.75 5.72 o -1 14 1 17.12 10.68 3.63 o 0 14 1 0.53 -3.29 4.11 o 1 14 1 1.07 -2.32 4.00 o 0 15 1 2.24 -0.48 5.04 o -4 0 2 13.39 8.91 2.49 o -2 0 2 61.89 65.68 1.58 o 0 0 2 9.89 7.02 0.21 o 2 0 2 132.34 148.62 3.74 o 4 0 2 41.36 41.71 3.77 o -4 1 2 260.04 290.01 8.56 o -3 1 2 0.01 1.27 0.82 o -2 1 2 637.80 625.29 14.66 o -1 1 2 22.24 14.76 0.36 o 0 1 2 898.71 847.48 9.71 o 1 1 2 4077.29 3887.72 55.87 o 2 1 2 1157.22 1206.42 16.77 o 3 1 2 74.20 74.23 2.88 o 4 1 2 0.66 2.48 2.30 o -4 2 2 0.01 0.43 2.52 o -3 2 2 5.89 3.76 1.22 o -2 2 2 232.51 246.20 3.55 o -1 2 2 58.80 47.30 1.15 o 0 2 2 1167.33 1115.50 13.18 o 1 2 2 284.55 280.70 4.67 o 2 2 2 51.12 50.05 2.17 o 3 2 2 12.02 10.80 1.22 o 4 2 2 11.14 7.24 2.51 o -4 3 2 4.00 0.50 2.89 o -3 3 2 0.19 1.35 1.27 o -2 3 2 0.70 0.79 0.59 o -1 3 2 441.58 409.92 10.16 o 0 3 2 99.93 100.47 1.28 o 1 3 2 279.12 261.12 3.19 o 2 3 2 1535.03 1649.87 29.46 o 3 3 2 537.49 577.91 8.54 o 4 3 2 53.34 47.37 3.41 o -4 4 2 24.11 25.61 3.68 o -3 4 2 25.15 22.88 2.85 o -2 4 2 0.01 0.14 0.72 o -1 4 2 157.33 158.73 2.20 o 0 4 2 354.74 350.65 3.69 o 1 4 2 718.48 795.68 9.41 o 2 4 2 68.86 74.86 2.05 o 3 4 2 211.25 221.15 6.23 o 4 4 2 48.37 42.86 3.27 o -4 5 2 41.78 42.40 5.78 o -3 5 2 239.94 245.99 5.98 o -2 5 2 0.06 -0.57 0.74 o -1 5 2 168.33 169.51 4.34 o 0 5 2 175.48 184.91 2.37 o 1 5 2 13.86 14.56 0.59 o 2 5 2 0.09 0.33 0.52 o 3 5 2 23.39 22.26 1.64 o 4 5 2 4.40 7.08 2.60 o -4 6 2 361.17 388.92 14.12 o -3 6 2 205.26 226.43 5.43 o -2 6 2 269.62 277.48 4.75 o -1 6 2 2.68 1.27 0.50 o 0 6 2 742.51 833.21 12.06 o 1 6 2 541.45 628.07 18.86 o 2 6 2 115.86 121.99 5.85 o 3 6 2 6.11 4.23 1.46 o 4 6 2 0.83 2.89 2.88 o -4 7 2 127.22 140.59 16.33 o -3 7 2 34.39 31.78 2.53 o -2 7 2 50.34 53.60 2.22 o -1 7 2 0.28 0.00 1.38 o 0 7 2 29.19 22.91 1.47 o 1 7 2 23.85 19.98 0.97 o 2 7 2 2.15 2.67 0.82 o 3 7 2 3.53 2.12 1.58 o 4 7 2 0.85 -1.69 2.98 o -3 8 2 214.96 237.11 6.29 o -2 8 2 241.21 255.08 12.87 o -1 8 2 298.64 310.92 10.30 o 0 8 2 96.85 99.97 2.35 o 1 8 2 14.65 15.52 1.47 o 2 8 2 256.93 283.25 7.74 o 3 8 2 27.53 26.87 2.32 o -3 9 2 45.13 31.32 2.98 o -2 9 2 7.46 6.42 3.30 o -1 9 2 1.54 -0.48 1.06 o 0 9 2 166.83 183.77 4.74 o 1 9 2 17.32 19.65 2.84 o 2 9 2 15.55 15.72 2.13 o 3 9 2 2.13 -2.42 2.42 o -3 10 2 0.55 0.31 2.52 o -2 10 2 0.03 0.01 1.66 o -1 10 2 34.00 31.75 2.91 o 0 10 2 159.45 148.07 3.58 o 1 10 2 166.86 152.20 4.30 o 2 10 2 249.41 277.49 9.75 o 3 10 2 79.69 71.45 4.19 o -3 11 2 21.33 22.08 3.56 o -2 11 2 15.44 14.30 2.16 o -1 11 2 172.93 188.19 7.02 o 0 11 2 21.07 13.15 3.27 o 1 11 2 0.00 0.63 1.66 o 2 11 2 18.49 11.88 2.88 o 3 11 2 17.12 11.94 3.21 o -2 12 2 2.26 0.62 2.31 o -1 12 2 66.73 70.87 3.94 o 0 12 2 136.66 146.93 5.35 o 1 12 2 11.85 8.15 2.45 o 2 12 2 0.59 -1.30 2.48 o -2 13 2 126.86 163.51 7.47 o -1 13 2 34.33 21.44 5.46 o 0 13 2 14.27 17.74 3.32 o 1 13 2 5.46 5.33 2.89 o 2 13 2 4.99 6.10 3.42 o -1 14 2 0.44 0.22 3.64 o 0 14 2 2.25 3.67 3.41 o 1 14 2 1.95 4.11 3.42 o -3 0 3 828.71 880.18 21.52 o -1 0 3 76.04 111.79 2.35 o 1 0 3 393.64 353.52 7.33 o 3 0 3 12.69 10.93 2.30 o -4 1 3 0.14 2.66 3.79 o -3 1 3 450.67 500.31 14.68 o -2 1 3 58.18 64.55 1.67 o -1 1 3 2005.80 1911.47 22.37 o 0 1 3 50.97 40.79 0.89 o 1 1 3 310.24 320.51 4.24 o 2 1 3 144.22 129.74 2.52 o 3 1 3 1.18 -1.34 1.34 o 4 1 3 12.24 9.28 2.39 o -4 2 3 54.28 50.10 4.21 o -3 2 3 26.55 26.50 1.41 o -2 2 3 683.63 706.95 10.45 o -1 2 3 11.64 11.68 0.41 o 0 2 3 623.59 601.11 6.52 o 1 2 3 106.49 106.76 1.73 o 2 2 3 126.35 123.22 2.60 o 3 2 3 560.38 601.79 14.34 o 4 2 3 2.00 -2.13 4.19 o -4 3 3 6.48 7.33 2.72 o -3 3 3 12.12 12.30 1.57 o -2 3 3 74.96 85.78 1.82 o -1 3 3 180.96 173.34 2.20 o 0 3 3 403.93 420.41 4.86 o 1 3 3 167.38 175.58 2.35 o 2 3 3 2059.53 2143.32 32.91 o 3 3 3 279.63 289.22 5.19 o 4 3 3 89.07 91.51 6.86 o -4 4 3 15.72 18.02 3.09 o -3 4 3 242.14 254.53 5.76 o -2 4 3 622.37 622.15 9.80 o -1 4 3 16.22 15.99 0.62 o 0 4 3 363.24 347.05 5.96 o 1 4 3 512.12 548.13 6.47 o 2 4 3 488.88 549.64 9.80 o 3 4 3 174.36 195.06 9.35 o 4 4 3 38.88 33.24 3.88 o -4 5 3 55.76 53.93 8.64 o -3 5 3 3.97 2.82 1.24 o -2 5 3 0.81 0.41 0.76 o -1 5 3 65.39 61.37 1.30 o 0 5 3 46.61 57.31 0.96 o 1 5 3 463.28 508.77 12.59 o 2 5 3 238.27 258.44 4.20 o 3 5 3 123.93 133.13 3.75 o 4 5 3 137.77 134.17 5.49 o -4 6 3 35.38 29.65 6.94 o -3 6 3 428.85 465.11 14.44 o -2 6 3 29.36 23.27 2.45 o -1 6 3 198.00 183.36 5.65 o 0 6 3 8.47 8.49 0.62 o 1 6 3 589.41 612.84 11.72 o 2 6 3 5.69 6.95 0.74 o 3 6 3 0.24 1.78 1.45 o 4 6 3 1.87 1.60 3.15 o -4 7 3 0.01 -2.80 3.45 o -3 7 3 53.81 49.57 2.70 o -2 7 3 331.39 340.05 6.80 o -1 7 3 100.03 98.60 2.62 o 0 7 3 16.56 12.65 0.98 o 1 7 3 3.20 2.15 0.55 o 2 7 3 43.41 40.56 1.60 o 3 7 3 28.49 25.88 2.19 o 4 7 3 1.59 -1.62 3.92 o -3 8 3 149.12 157.15 5.07 o -2 8 3 1055.19 1105.89 20.96 o -1 8 3 185.33 186.92 3.38 o 0 8 3 21.43 19.04 1.16 o 1 8 3 1.90 2.89 1.25 o 2 8 3 13.42 8.90 2.01 o 3 8 3 31.82 35.14 2.68 o -3 9 3 8.33 3.87 2.69 o -2 9 3 0.07 2.67 1.50 o -1 9 3 67.14 67.89 2.41 o 0 9 3 237.87 258.30 5.27 o 1 9 3 108.35 104.53 4.82 o 2 9 3 174.71 173.58 7.32 o 3 9 3 95.25 88.72 4.19 o -3 10 3 11.94 6.86 2.82 o -2 10 3 51.71 47.61 3.89 o -1 10 3 141.31 140.89 3.75 o 0 10 3 167.73 162.68 4.01 o 1 10 3 4.86 1.30 1.16 o 2 10 3 11.08 8.59 2.42 o 3 10 3 59.31 59.39 6.68 o -3 11 3 186.07 208.81 10.08 o -2 11 3 37.89 33.64 9.44 o -1 11 3 2.41 1.46 1.45 o 0 11 3 104.72 93.86 4.10 o 1 11 3 219.14 210.30 6.32 o 2 11 3 2.66 0.18 2.33 o 3 11 3 0.01 -0.47 2.88 o -2 12 3 1.89 5.10 2.79 o -1 12 3 2.18 1.35 2.72 o 0 12 3 23.42 21.39 2.36 o 1 12 3 26.91 28.21 6.22 o 2 12 3 1.25 -0.13 2.44 o -2 13 3 3.27 0.16 4.76 o -1 13 3 0.86 -4.31 8.05 o 0 13 3 24.22 21.33 2.96 o 1 13 3 6.56 3.61 3.91 o 2 13 3 13.40 8.43 3.26 o -1 14 3 31.93 29.74 10.49 o 0 14 3 17.06 27.64 4.12 o 1 14 3 16.05 8.46 5.55 o -4 0 4 0.10 -0.39 4.49 o -2 0 4 1283.89 1328.37 27.45 o 0 0 4 234.87 165.39 3.23 o 2 0 4 388.82 384.05 8.75 o 4 0 4 3.17 2.35 3.89 o -4 1 4 0.72 2.11 4.77 o -3 1 4 4.32 4.67 2.23 o -2 1 4 0.08 -0.88 0.88 o -1 1 4 95.44 92.23 1.33 o 0 1 4 1287.70 1300.07 14.93 o 1 1 4 431.64 448.29 6.33 o 2 1 4 252.51 261.35 8.12 o 3 1 4 24.82 22.56 2.06 o 4 1 4 30.56 28.31 3.59 o -4 2 4 3.24 5.11 2.81 o -3 2 4 16.74 16.06 1.55 o -2 2 4 202.86 226.82 3.63 o -1 2 4 4511.29 4640.13 52.94 o 0 2 4 189.59 158.23 1.94 o 1 2 4 19.24 17.76 0.58 o 2 2 4 130.25 151.43 3.03 o 3 2 4 11.61 6.79 2.24 o 4 2 4 28.19 22.19 2.86 o -4 3 4 0.81 1.35 2.93 o -3 3 4 18.65 20.69 2.08 o -2 3 4 76.11 83.65 2.82 o -1 3 4 178.99 168.34 2.53 o 0 3 4 257.16 231.24 2.84 o 1 3 4 138.12 132.66 2.41 o 2 3 4 17.39 15.85 1.10 o 3 3 4 528.47 592.13 14.19 o 4 3 4 76.95 70.21 4.66 o -4 4 4 3.40 -1.24 3.01 o -3 4 4 62.27 58.59 3.78 o -2 4 4 765.78 787.04 11.03 o -1 4 4 797.27 865.21 10.25 o 0 4 4 344.43 375.17 4.85 o 1 4 4 26.89 28.99 0.90 o 2 4 4 97.88 98.81 2.45 o 3 4 4 242.70 242.99 5.51 o 4 4 4 303.52 307.83 10.95 o -4 5 4 0.03 -2.14 2.68 o -3 5 4 37.88 39.83 2.24 o -2 5 4 35.20 36.15 3.62 o -1 5 4 80.29 73.15 2.02 o 0 5 4 213.78 188.54 2.66 o 1 5 4 157.15 148.63 2.40 o 2 5 4 169.44 179.68 3.56 o 3 5 4 233.26 241.05 5.66 o 4 5 4 161.14 152.22 16.54 o -4 6 4 9.05 7.71 4.18 o -3 6 4 52.42 53.84 2.79 o -2 6 4 33.45 32.45 2.37 o -1 6 4 46.88 49.96 1.32 o 0 6 4 4.33 3.17 0.46 o 1 6 4 1.52 1.75 0.60 o 2 6 4 35.51 35.88 1.59 o 3 6 4 0.08 1.99 1.70 o 4 6 4 30.89 22.88 3.80 o -4 7 4 0.71 3.49 3.48 o -3 7 4 54.32 51.52 2.97 o -2 7 4 165.64 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