#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2214444.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_2214444_Fobs loop_ _publ_author_name 'Li, Hong-Gang' 'Dou, Jian-Min' 'Li, Da-Cheng' 'Wang, Da-Qi' _publ_section_title ; 2-Oxo-3,4-dihydro-1,4-benzoxazine-4-acetic acid ; _journal_coeditor_code XU2260 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3092 _journal_volume 63 _journal_year 2007 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 108.178 _cell_angle_gamma 90.000 _cell_length_a 21.7823 _cell_length_b 9.7426 _cell_length_c 9.2708 _exptl_crystal_F_000 864.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file xu2260Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 051115e in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 346.25 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 7893.66 8412.28 391.40 o 6 0 0 7107.59 7307.31 347.12 o 8 0 0 11029.59 12718.01 599.18 o 10 0 0 4803.85 5080.47 253.07 o 12 0 0 96.09 124.40 25.73 o 14 0 0 5299.12 5689.72 195.85 o 16 0 0 932.44 910.08 46.18 o 18 0 0 152.68 196.55 41.39 o 20 0 0 0.00 1.23 28.30 o 22 0 0 227.85 261.77 55.04 o 24 0 0 0.19 -31.77 37.14 o 1 1 0 176.87 189.59 9.71 o 3 1 0 7704.59 8267.86 213.29 o 5 1 0 143.69 156.61 8.92 o 7 1 0 696.36 728.07 38.11 o 9 1 0 3496.22 3800.67 194.81 o 11 1 0 490.32 481.42 21.21 o 13 1 0 880.78 863.95 35.70 o 15 1 0 692.59 708.46 32.96 o 17 1 0 254.53 257.43 24.31 o 19 1 0 11.52 12.73 13.55 o 21 1 0 20.40 16.14 22.44 o 23 1 0 0.04 -13.93 23.21 o 4 2 0 1079.47 999.66 36.60 o 6 2 0 2531.21 2634.85 107.50 o 8 2 0 590.93 534.20 20.68 o 10 2 0 1072.26 1104.44 62.07 o 12 2 0 0.08 3.25 5.87 o 14 2 0 1314.45 1304.31 92.43 o 16 2 0 22.34 16.67 11.74 o 18 2 0 16.15 27.14 13.17 o 20 2 0 69.32 76.31 19.25 o 22 2 0 1.44 -8.93 24.54 o 24 2 0 3.06 28.12 30.91 o 3 3 0 1969.25 1905.90 58.60 o 5 3 0 12971.18 15126.12 710.11 o 7 3 0 4309.25 5110.43 162.79 o 9 3 0 96.02 129.57 18.20 o 11 3 0 172.53 158.88 24.79 o 13 3 0 59.00 112.02 36.42 o 15 3 0 24.75 25.55 15.25 o 17 3 0 230.37 367.97 34.69 o 19 3 0 516.52 579.16 38.20 o 21 3 0 1167.26 1133.99 117.61 o 23 3 0 113.52 111.07 26.60 o 2 4 0 230.07 190.86 82.03 o 4 4 0 172.64 180.75 9.98 o 6 4 0 1914.39 1907.65 62.01 o 8 4 0 302.32 352.85 21.22 o 10 4 0 1091.97 1100.69 107.16 o 12 4 0 281.09 310.02 21.96 o 14 4 0 80.23 60.45 14.83 o 16 4 0 20.32 10.28 15.43 o 18 4 0 47.24 82.57 22.27 o 20 4 0 130.38 161.72 33.55 o 22 4 0 93.21 87.93 26.18 o 1 5 0 872.72 395.91 177.00 o 3 5 0 1814.07 18.01 21.14 o 5 5 0 1375.48 1437.73 36.47 o 7 5 0 180.41 225.75 21.81 o 9 5 0 100.28 103.16 16.27 o 11 5 0 1744.81 1711.83 153.77 o 13 5 0 220.20 174.58 22.48 o 15 5 0 357.75 374.99 29.93 o 17 5 0 43.38 62.47 18.05 o 19 5 0 0.95 2.64 22.32 o 21 5 0 97.53 161.89 40.81 o 0 6 0 68.78 66.45 32.33 o 2 6 0 1850.60 1360.53 637.52 o 4 6 0 840.50 874.37 41.27 o 6 6 0 30.58 15.13 13.51 o 8 6 0 350.48 367.56 26.11 o 10 6 0 367.69 334.47 26.86 o 12 6 0 34.80 34.31 15.29 o 14 6 0 155.72 217.22 49.38 o 16 6 0 186.12 238.65 93.63 o 18 6 0 6.61 -18.80 18.80 o 20 6 0 23.48 6.41 54.03 o 1 7 0 53.72 51.11 16.38 o 3 7 0 12.93 13.09 15.56 o 5 7 0 0.59 9.08 16.15 o 7 7 0 46.05 25.96 17.49 o 9 7 0 381.48 419.45 78.32 o 11 7 0 65.57 85.82 20.72 o 13 7 0 21.34 26.78 43.92 o 15 7 0 52.23 56.17 29.71 o 17 7 0 28.34 11.79 27.74 o 19 7 0 37.90 65.84 35.07 o 0 8 0 4334.47 4184.02 189.33 o 2 8 0 250.42 339.78 94.32 o 4 8 0 643.37 769.23 59.12 o 6 8 0 103.81 138.56 23.22 o 8 8 0 0.53 -16.77 19.96 o 10 8 0 104.93 70.46 55.00 o 12 8 0 41.83 77.52 31.09 o 14 8 0 232.73 174.72 36.85 o 16 8 0 110.23 53.52 35.21 o 1 9 0 353.87 403.57 58.44 o 3 9 0 534.12 605.43 42.44 o 5 9 0 38.59 83.41 47.42 o 7 9 0 37.09 66.40 31.54 o 9 9 0 0.88 32.64 60.16 o 11 9 0 10.79 -24.26 29.18 o 13 9 0 128.14 67.13 36.48 o 15 9 0 6.73 21.87 36.08 o 0 10 0 350.47 396.12 72.82 o 2 10 0 61.67 74.61 34.87 o 4 10 0 89.92 173.05 60.07 o 6 10 0 162.29 248.42 86.61 o 8 10 0 23.91 90.91 40.09 o 10 10 0 11.16 43.68 40.26 o 12 10 0 0.33 -35.33 35.33 o 1 11 0 15.82 18.28 33.75 o 3 11 0 4.92 -9.46 32.73 o 5 11 0 74.33 136.25 74.16 o 7 11 0 9.98 21.03 65.44 o -25 1 1 18.20 51.48 31.02 o -23 1 1 111.62 121.87 34.65 o -21 1 1 55.46 80.14 24.71 o -19 1 1 1.18 -0.18 15.02 o -17 1 1 261.13 344.92 36.86 o -15 1 1 15.16 17.79 13.22 o -13 1 1 376.99 364.63 25.67 o -11 1 1 483.67 470.17 27.71 o -9 1 1 58.90 80.75 14.26 o -7 1 1 4642.82 4970.85 133.29 o -5 1 1 7771.77 7618.39 170.95 o -1 1 1 17476.29 16800.13 1223.06 o 1 1 1 9955.50 9566.99 209.47 o 5 1 1 32.42 48.31 9.96 o 7 1 1 604.29 628.73 50.80 o 9 1 1 58.61 65.03 7.63 o 11 1 1 644.40 649.18 22.95 o 13 1 1 36.75 49.80 9.22 o 15 1 1 0.48 -2.11 9.61 o 17 1 1 102.72 119.78 27.10 o 19 1 1 9.04 -0.96 13.50 o 21 1 1 5.91 12.48 23.63 o 23 1 1 94.31 107.65 34.67 o -24 2 1 0.88 -14.85 25.66 o -22 2 1 105.84 109.81 22.52 o -20 2 1 451.84 497.63 49.55 o -18 2 1 60.72 46.77 23.32 o -16 2 1 158.68 191.49 26.18 o -14 2 1 10.90 13.81 12.90 o -12 2 1 5.93 -1.69 8.07 o -10 2 1 598.19 569.27 28.82 o -8 2 1 8705.62 9942.00 262.00 o -6 2 1 2035.71 2044.34 52.38 o -4 2 1 5994.77 6469.15 218.12 o -2 2 1 3050.48 1842.63 852.09 o 0 2 1 1844.97 1576.32 98.48 o 2 2 1 24582.13 23721.68 1038.78 o 4 2 1 54.13 46.30 5.66 o 6 2 1 35.20 30.78 4.72 o 8 2 1 278.96 288.34 16.19 o 10 2 1 1586.51 1622.64 95.01 o 12 2 1 85.91 96.41 10.85 o 14 2 1 537.09 525.49 42.57 o 16 2 1 764.13 784.48 59.86 o 18 2 1 0.11 -6.63 13.71 o 20 2 1 13.87 14.44 17.09 o 22 2 1 24.12 33.54 30.19 o -23 3 1 170.91 178.86 34.49 o -21 3 1 111.39 127.00 32.19 o -19 3 1 0.07 -3.47 17.46 o -17 3 1 29.40 24.83 17.39 o -15 3 1 1021.52 970.87 41.43 o -13 3 1 108.71 96.60 15.69 o -11 3 1 7.18 -8.70 8.70 o -9 3 1 126.75 130.91 25.67 o -7 3 1 0.58 2.54 6.40 o -5 3 1 1248.00 1276.30 41.81 o -3 3 1 286.04 242.74 49.65 o 3 3 1 50.32 43.66 6.83 o 5 3 1 61.84 57.04 9.20 o 7 3 1 1165.12 1276.34 37.32 o 9 3 1 3.90 9.53 6.91 o 11 3 1 212.62 239.24 19.79 o 13 3 1 3.46 -2.06 9.75 o 15 3 1 15.33 18.88 13.94 o 17 3 1 3.21 -8.29 13.98 o 19 3 1 97.17 96.38 22.64 o 21 3 1 6.76 -7.61 18.70 o -22 4 1 729.64 832.75 121.77 o -20 4 1 350.81 447.93 57.78 o -18 4 1 448.03 506.16 44.02 o -16 4 1 558.92 500.62 31.50 o -14 4 1 206.87 204.98 32.29 o -12 4 1 1050.22 1126.34 97.90 o -10 4 1 3937.64 4718.05 136.38 o -8 4 1 129.54 139.26 17.03 o -6 4 1 4060.33 4388.08 91.79 o -4 4 1 337.50 187.68 45.32 o -2 4 1 0.29 7.43 5.84 o 0 4 1 1182.50 1161.93 98.33 o 2 4 1 1175.30 1203.07 41.59 o 4 4 1 11107.09 12062.14 318.13 o 6 4 1 7240.54 9608.96 457.15 o 8 4 1 844.43 886.47 45.03 o 10 4 1 194.93 191.11 21.96 o 12 4 1 607.88 568.69 65.20 o 14 4 1 94.15 79.08 17.62 o 16 4 1 3674.07 4222.76 463.32 o 18 4 1 543.28 561.17 42.31 o 20 4 1 1240.45 1266.13 141.33 o 22 4 1 15.11 -0.80 23.26 o -21 5 1 59.16 37.61 30.20 o -19 5 1 1.47 -7.58 18.01 o -17 5 1 149.44 134.17 23.61 o -15 5 1 1099.63 1103.18 109.74 o -13 5 1 243.53 289.69 27.34 o -11 5 1 150.18 164.04 38.66 o -9 5 1 3999.27 4098.78 123.33 o -7 5 1 399.74 424.78 50.30 o -5 5 1 1479.16 1645.03 47.81 o -3 5 1 147.80 142.51 23.54 o -1 5 1 220.09 50.12 25.17 o 1 5 1 2886.37 3135.11 152.53 o 3 5 1 4103.32 4074.27 158.17 o 5 5 1 0.05 1.92 6.85 o 7 5 1 868.71 805.26 54.37 o 9 5 1 5.05 19.88 9.57 o 11 5 1 33.10 38.79 12.50 o 13 5 1 24.36 24.44 13.62 o 15 5 1 469.87 530.65 41.03 o 17 5 1 554.44 725.95 92.85 o 19 5 1 657.49 827.98 173.90 o 21 5 1 11.07 16.19 30.84 o -20 6 1 216.71 223.70 33.70 o -18 6 1 154.12 185.74 29.20 o -16 6 1 106.64 88.90 23.22 o -14 6 1 165.93 175.99 24.83 o -12 6 1 279.03 289.58 39.64 o -10 6 1 333.22 373.32 30.02 o -8 6 1 4.14 27.68 14.94 o -6 6 1 402.76 369.80 43.64 o -4 6 1 229.99 222.19 53.42 o -2 6 1 40.48 37.31 15.37 o 0 6 1 107.32 71.45 33.32 o 2 6 1 87.75 67.74 27.92 o 4 6 1 18.25 18.16 9.68 o 6 6 1 286.60 302.27 19.68 o 8 6 1 234.27 236.96 40.45 o 10 6 1 330.77 351.63 22.21 o 12 6 1 62.73 58.26 19.85 o 14 6 1 21.14 0.26 18.84 o 16 6 1 369.32 380.91 148.92 o 18 6 1 61.22 64.48 38.94 o 20 6 1 14.17 4.69 38.01 o -19 7 1 5.33 7.81 23.82 o -17 7 1 78.67 59.20 26.33 o -15 7 1 510.63 475.45 38.20 o -13 7 1 147.17 169.14 26.26 o -11 7 1 16.56 -2.09 16.67 o -9 7 1 266.79 333.65 63.66 o -7 7 1 2.14 -4.39 17.54 o -5 7 1 1773.95 1367.40 625.41 o -3 7 1 10.95 -7.27 16.82 o -1 7 1 2837.72 2302.10 113.73 o 1 7 1 289.56 263.65 58.40 o 3 7 1 15.83 3.38 9.75 o 5 7 1 41.63 24.37 13.23 o 7 7 1 1.37 -4.18 13.86 o 9 7 1 21.29 11.62 16.85 o 11 7 1 401.30 392.78 142.15 o 13 7 1 10.37 -13.35 19.42 o 15 7 1 117.59 136.55 58.41 o 17 7 1 6.45 20.64 26.42 o -18 8 1 131.63 104.75 41.62 o -16 8 1 8.32 19.22 31.68 o -14 8 1 3.86 -10.72 21.47 o -12 8 1 2.97 5.96 20.29 o -10 8 1 61.48 55.22 23.18 o -8 8 1 75.07 47.91 24.83 o -6 8 1 109.44 99.68 25.22 o -4 8 1 4093.16 3595.61 830.31 o -2 8 1 2470.82 2447.21 111.48 o 0 8 1 220.79 269.55 67.95 o 2 8 1 9.09 1.25 17.51 o 4 8 1 6.55 29.36 14.09 o 6 8 1 25.72 17.99 16.48 o 8 8 1 0.24 -6.22 16.85 o 10 8 1 97.13 113.66 27.75 o 12 8 1 280.94 271.51 150.59 o 14 8 1 110.63 144.65 82.98 o 16 8 1 0.65 19.32 32.53 o -15 9 1 0.77 18.10 34.43 o -13 9 1 7.81 -30.19 30.19 o -11 9 1 17.43 -25.40 30.83 o -9 9 1 10.67 -28.21 28.21 o -7 9 1 226.89 350.52 43.97 o -5 9 1 230.96 368.90 52.48 o -3 9 1 86.83 118.68 60.29 o -1 9 1 14.91 6.60 22.30 o 1 9 1 100.08 83.04 72.71 o 3 9 1 47.81 91.16 48.91 o 5 9 1 396.20 430.67 39.58 o 7 9 1 58.73 39.03 22.42 o 9 9 1 11.38 -8.28 21.92 o 11 9 1 37.25 84.77 34.83 o 13 9 1 10.32 40.81 35.97 o -12 10 1 4.79 1.01 48.77 o -10 10 1 21.50 38.15 47.21 o -8 10 1 16.46 -1.57 50.90 o -6 10 1 112.48 144.30 61.53 o -4 10 1 38.15 82.00 50.45 o -2 10 1 80.92 59.06 39.21 o 0 10 1 24.98 34.78 27.95 o 2 10 1 6.41 7.53 35.64 o 4 10 1 84.10 100.38 37.64 o 6 10 1 73.79 109.42 29.78 o 8 10 1 4.02 5.19 27.43 o 10 10 1 18.35 63.51 52.88 o -7 11 1 56.99 85.02 64.88 o -5 11 1 0.05 -17.68 53.48 o -3 11 1 37.92 139.49 61.98 o -1 11 1 20.41 19.80 50.00 o 1 11 1 28.07 88.49 53.36 o 5 11 1 40.79 49.44 87.70 o -24 0 2 26.41 48.66 40.38 o -22 0 2 283.20 320.95 56.61 o -20 0 2 694.61 686.86 65.55 o -18 0 2 646.51 636.41 60.19 o -16 0 2 4.23 -0.34 17.23 o -14 0 2 26.56 22.71 17.56 o -12 0 2 84.80 85.80 21.37 o -10 0 2 3288.36 3733.83 189.44 o -8 0 2 38482.21 41274.28 1028.59 o -6 0 2 119887.71 110498.58 2739.84 o -4 0 2 35335.03 33798.94 840.64 o -2 0 2 4140.42 3954.77 103.60 o 0 0 2 3623.23 3724.48 282.98 o 2 0 2 11702.87 12293.59 394.50 o 4 0 2 21.98 21.29 7.21 o 6 0 2 44.85 35.76 15.21 o 8 0 2 4272.63 4571.32 156.13 o 10 0 2 12633.31 12597.87 409.50 o 12 0 2 31.23 11.31 10.35 o 14 0 2 2.04 -8.85 10.44 o 16 0 2 383.88 377.17 28.74 o 18 0 2 33.65 38.82 34.01 o 20 0 2 484.76 485.06 76.40 o 22 0 2 57.92 98.11 49.11 o -25 1 2 0.58 -7.09 25.62 o -23 1 2 0.92 -7.30 21.67 o -21 1 2 207.88 258.07 37.53 o -19 1 2 694.92 592.87 41.60 o -17 1 2 143.93 189.66 27.53 o -15 1 2 259.53 303.26 30.59 o -13 1 2 1554.06 1550.43 67.25 o -11 1 2 1146.14 1046.61 37.89 o -9 1 2 1078.98 1201.17 34.12 o -7 1 2 14901.51 14804.75 328.97 o -5 1 2 34332.85 35089.54 783.90 o -3 1 2 3882.50 4128.57 85.87 o -1 1 2 9063.88 9116.05 239.46 o 1 1 2 20067.28 18557.06 845.37 o 3 1 2 4067.71 4413.27 104.69 o 5 1 2 398.08 421.94 15.92 o 7 1 2 3473.36 3445.18 85.04 o 9 1 2 739.21 710.98 24.68 o 11 1 2 114.35 137.58 12.64 o 13 1 2 8.65 1.67 7.72 o 15 1 2 86.63 81.10 15.90 o 17 1 2 0.56 4.96 12.69 o 19 1 2 10.28 -0.38 22.16 o 21 1 2 31.24 41.18 28.19 o -24 2 2 47.57 67.36 32.14 o -22 2 2 78.63 91.82 28.24 o -20 2 2 252.83 243.77 35.55 o -18 2 2 0.03 -13.17 13.54 o -16 2 2 219.55 236.73 35.46 o -14 2 2 785.28 680.19 31.27 o -12 2 2 1.99 -7.56 7.67 o -10 2 2 48.12 37.72 9.54 o -8 2 2 107.28 92.79 9.23 o -6 2 2 467.12 506.10 19.92 o -4 2 2 18.30 16.82 4.40 o -2 2 2 3927.28 3866.39 228.19 o 0 2 2 3650.66 3566.88 83.40 o 2 2 2 271.78 286.61 10.84 o 4 2 2 79.04 63.05 6.91 o 8 2 2 319.99 322.79 15.12 o 10 2 2 41.60 38.74 8.78 o 12 2 2 0.00 1.93 7.81 o 14 2 2 0.43 0.03 10.47 o 16 2 2 27.58 19.67 14.13 o 18 2 2 37.51 36.72 18.12 o 20 2 2 4.44 16.71 18.67 o 22 2 2 38.54 60.27 33.50 o -23 3 2 65.00 38.49 41.22 o -21 3 2 32.68 51.23 23.49 o -19 3 2 0.05 -2.67 16.52 o -17 3 2 226.79 278.72 32.92 o -15 3 2 32.94 26.78 13.09 o -13 3 2 2959.89 3102.23 157.52 o -11 3 2 1336.05 1269.66 46.48 o -9 3 2 2157.72 2039.31 54.45 o -7 3 2 399.18 368.67 22.23 o -5 3 2 672.38 645.41 33.07 o -3 3 2 0.77 -4.93 4.93 o -1 3 2 11124.44 11377.14 227.67 o 1 3 2 4526.25 5499.16 252.06 o 3 3 2 1.63 2.96 3.72 o 5 3 2 319.87 288.08 15.14 o 7 3 2 12.72 18.43 6.02 o 9 3 2 52.77 57.97 13.49 o 11 3 2 42.23 53.42 12.43 o 13 3 2 533.77 598.63 39.68 o 15 3 2 2489.51 2778.17 191.30 o 17 3 2 638.54 616.15 36.18 o 19 3 2 88.71 101.99 24.44 o 21 3 2 22.23 47.08 23.09 o -24 4 2 80.30 80.08 44.02 o -22 4 2 50.94 33.40 30.99 o -20 4 2 99.35 150.19 31.85 o -18 4 2 28.89 60.73 18.64 o -16 4 2 39.25 37.96 16.04 o -14 4 2 532.19 559.56 30.57 o -12 4 2 872.61 864.26 55.64 o -10 4 2 813.95 837.05 36.71 o -8 4 2 706.55 731.61 30.56 o -6 4 2 268.53 269.50 37.48 o -4 4 2 11.31 0.50 6.94 o -2 4 2 1338.21 1206.38 312.29 o 0 4 2 132.77 118.23 12.67 o 2 4 2 4723.96 4944.00 624.33 o 4 4 2 111.58 113.54 12.07 o 6 4 2 85.89 84.60 11.83 o 8 4 2 223.27 241.70 16.09 o 10 4 2 583.36 646.94 45.40 o 12 4 2 158.40 255.05 45.91 o 14 4 2 7.70 9.60 14.07 o 16 4 2 817.62 918.57 68.26 o 18 4 2 68.45 58.53 27.04 o 20 4 2 36.69 37.84 27.77 o -23 5 2 137.64 136.95 40.64 o -21 5 2 0.37 -17.65 20.44 o -19 5 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