#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/14/2201439.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_2201439_Fobs loop_ _publ_author_name 'Mart\'in, Susana' 'Beitia, Javier I.' 'Ugalde, Maria' 'Vitoria, Pablo' 'Cort\'es, Roberto' _publ_section_title ; Diethyl N,N'-o-phenylenedioxamate ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o913 _journal_page_last o915 _journal_volume 58 _journal_year 2002 _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 116.310 _cell_angle_gamma 90.000 _cell_length_a 17.7560 _cell_length_b 15.9860 _cell_length_c 11.9240 _exptl_crystal_F_000 1296.00 _reflns_d_resolution_high 0.7114 _[local]_cod_data_source_file cv6126Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' OPBA in space group C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 509.21 _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 0 397.57 277.09 6.27 o 4 0 0 26849.81 28013.34 103.60 o 6 0 0 3268.60 4320.34 55.40 o 8 0 0 11322.98 11592.51 187.66 o 10 0 0 1202.68 1487.08 33.54 o 12 0 0 37.02 0.00 40.18 o 14 0 0 1.65 45.08 38.48 o 16 0 0 211.23 186.79 21.27 o 18 0 0 193.94 127.01 22.40 o 20 0 0 298.57 287.71 112.37 o 22 0 0 0.60 32.49 61.44 o 1 1 0 23.27 47.22 4.91 o 3 1 0 250.83 300.81 7.60 o 5 1 0 1136.57 1007.71 21.94 o 7 1 0 2956.45 3272.67 103.03 o 9 1 0 1126.63 1314.72 57.62 o 11 1 0 6.59 23.79 34.71 o 13 1 0 70.25 33.68 39.91 o 15 1 0 214.68 241.64 19.79 o 17 1 0 444.55 484.01 32.41 o 19 1 0 3.42 0.00 31.80 o 21 1 0 84.52 116.67 27.11 o 0 2 0 6311.77 6686.35 51.63 o 2 2 0 27033.42 27325.50 507.58 o 4 2 0 1524.64 1761.74 34.59 o 6 2 0 1607.62 1853.94 164.06 o 8 2 0 4994.30 5865.46 74.40 o 10 2 0 1710.61 1760.29 36.79 o 12 2 0 1.24 19.26 37.50 o 14 2 0 36.60 35.23 39.29 o 16 2 0 535.83 529.48 24.10 o 18 2 0 32.88 33.32 47.20 o 20 2 0 1.86 27.07 35.79 o 22 2 0 18.76 0.00 63.69 o 1 3 0 66.52 64.30 6.73 o 3 3 0 2278.91 2488.73 83.14 o 5 3 0 114.53 142.97 10.50 o 7 3 0 7148.49 7260.46 143.22 o 9 3 0 518.37 500.33 39.71 o 11 3 0 1075.04 1235.62 27.49 o 13 3 0 546.13 576.03 22.19 o 15 3 0 973.36 965.55 27.14 o 17 3 0 11.15 0.00 33.36 o 19 3 0 21.15 73.30 32.54 o 21 3 0 20.28 51.69 33.78 o 0 4 0 2548.36 2178.51 48.28 o 2 4 0 2746.72 2641.89 106.26 o 4 4 0 0.08 0.00 23.58 o 6 4 0 208.38 220.57 11.15 o 8 4 0 2471.33 2653.53 83.98 o 10 4 0 502.60 538.50 18.66 o 12 4 0 475.73 408.97 20.16 o 14 4 0 10.48 36.33 23.79 o 16 4 0 278.70 254.33 21.56 o 18 4 0 2.58 0.00 47.72 o 20 4 0 0.49 0.00 56.46 o 1 5 0 3684.66 3463.01 44.81 o 3 5 0 7119.41 7090.81 64.08 o 5 5 0 576.01 600.88 12.48 o 7 5 0 611.55 589.70 14.17 o 9 5 0 829.66 783.73 30.73 o 11 5 0 3838.95 3437.68 65.37 o 13 5 0 3.70 0.00 37.96 o 15 5 0 70.26 24.26 41.13 o 17 5 0 13.52 21.07 46.67 o 19 5 0 17.35 23.39 24.22 o 21 5 0 2.10 43.03 55.34 o 0 6 0 738.66 659.24 21.20 o 2 6 0 937.85 867.12 19.55 o 4 6 0 7445.38 6965.86 70.94 o 6 6 0 192.67 233.78 12.16 o 8 6 0 2563.59 2438.87 84.70 o 10 6 0 24.89 25.10 31.09 o 12 6 0 636.67 611.97 27.97 o 14 6 0 10.59 7.09 21.97 o 16 6 0 41.52 40.89 68.22 o 18 6 0 1.38 0.00 63.91 o 20 6 0 37.63 30.87 54.75 o 1 7 0 3767.01 3670.89 64.45 o 3 7 0 6985.29 7012.58 73.36 o 5 7 0 108.73 98.60 27.55 o 7 7 0 534.35 545.72 40.07 o 9 7 0 309.52 296.06 16.57 o 11 7 0 787.39 814.06 46.36 o 13 7 0 238.57 267.18 18.88 o 15 7 0 49.32 22.56 46.48 o 17 7 0 0.01 15.47 45.15 o 19 7 0 103.18 112.80 63.13 o 21 7 0 11.51 0.00 69.96 o 0 8 0 8705.03 8898.64 119.92 o 2 8 0 9034.71 9021.54 252.47 o 4 8 0 161.41 166.66 11.77 o 6 8 0 12.56 15.89 28.84 o 8 8 0 874.42 808.21 18.74 o 10 8 0 1240.67 1195.83 54.87 o 12 8 0 581.78 656.46 31.99 o 14 8 0 85.40 88.02 22.88 o 16 8 0 4.93 0.00 48.01 o 18 8 0 33.11 54.71 29.41 o 20 8 0 41.58 26.16 57.94 o 1 9 0 1887.47 1865.37 55.35 o 3 9 0 3466.07 3286.01 127.88 o 5 9 0 371.50 376.72 15.46 o 7 9 0 325.99 340.31 16.71 o 9 9 0 355.14 366.90 18.26 o 11 9 0 280.79 276.11 18.14 o 13 9 0 135.84 153.59 19.77 o 15 9 0 6.07 31.25 23.40 o 17 9 0 89.93 138.73 34.98 o 19 9 0 1.56 24.01 57.74 o 0 10 0 645.35 636.96 23.00 o 2 10 0 193.81 180.90 14.60 o 4 10 0 371.32 413.26 16.55 o 6 10 0 182.40 183.01 19.23 o 8 10 0 396.81 346.58 18.78 o 10 10 0 3612.54 3645.82 73.57 o 12 10 0 423.64 489.00 22.47 o 14 10 0 3.16 3.19 41.83 o 16 10 0 0.98 0.00 29.95 o 18 10 0 23.75 31.33 25.62 o 20 10 0 2.06 0.00 62.65 o 1 11 0 445.29 355.55 39.89 o 3 11 0 2352.04 2397.39 48.94 o 5 11 0 425.20 445.95 18.07 o 7 11 0 14.95 18.61 20.51 o 9 11 0 859.19 879.09 22.90 o 11 11 0 238.99 264.17 20.68 o 13 11 0 818.92 760.01 26.68 o 15 11 0 1.09 4.24 45.35 o 17 11 0 2.89 0.00 55.31 o 19 11 0 41.09 42.72 58.49 o 0 12 0 376.97 347.41 25.40 o 2 12 0 147.61 141.12 28.27 o 4 12 0 1227.22 1234.78 59.90 o 6 12 0 12.51 0.00 47.02 o 8 12 0 343.89 326.34 19.39 o 10 12 0 1191.87 1200.17 27.79 o 12 12 0 13.57 0.00 53.19 o 14 12 0 6.69 14.07 61.52 o 16 12 0 0.12 0.00 53.97 o 18 12 0 22.77 56.24 32.18 o 1 13 0 2.11 0.00 37.86 o 3 13 0 1042.52 965.67 22.95 o 5 13 0 2537.11 2546.18 189.04 o 7 13 0 15.70 15.61 22.09 o 9 13 0 902.41 937.32 25.78 o 11 13 0 262.34 249.85 22.52 o 13 13 0 42.30 69.82 27.76 o 15 13 0 89.39 65.33 53.51 o 17 13 0 12.83 41.09 55.45 o 0 14 0 822.49 793.54 31.87 o 2 14 0 95.16 103.63 38.22 o 4 14 0 24.27 0.00 110.27 o 6 14 0 2.67 2.55 40.67 o 8 14 0 395.82 370.29 22.88 o 10 14 0 52.42 31.90 43.73 o 12 14 0 219.64 225.76 37.98 o 14 14 0 20.95 36.26 32.62 o 16 14 0 6.10 0.22 31.50 o 1 15 0 1505.76 1354.50 30.06 o 3 15 0 824.82 710.61 26.71 o 5 15 0 591.90 526.19 22.68 o 7 15 0 0.14 13.03 23.34 o 9 15 0 22.58 26.27 25.36 o 11 15 0 13.86 0.00 27.09 o 13 15 0 4.82 0.00 78.11 o 15 15 0 0.02 0.00 61.06 o 0 16 0 279.36 262.00 28.63 o 2 16 0 15.98 0.00 42.73 o 4 16 0 13.09 12.86 42.23 o 6 16 0 0.02 0.00 23.68 o 8 16 0 0.23 0.00 42.53 o 10 16 0 19.94 0.00 50.67 o 12 16 0 51.93 0.00 32.33 o 14 16 0 2.18 67.47 32.16 o 1 17 0 0.42 0.00 42.57 o 3 17 0 37.94 50.52 24.03 o 5 17 0 63.94 15.07 33.48 o 7 17 0 1.45 0.00 43.83 o 9 17 0 17.75 50.82 42.05 o 11 17 0 192.37 162.11 98.77 o 13 17 0 2.66 41.44 56.26 o 0 18 0 7.30 0.00 58.34 o 2 18 0 112.42 96.81 26.83 o 4 18 0 2.30 26.35 25.59 o 6 18 0 4.00 0.00 45.11 o 8 18 0 7.08 13.78 51.50 o 10 18 0 5.41 0.00 32.65 o 12 18 0 9.82 21.32 33.68 o 1 19 0 137.20 165.76 28.87 o 3 19 0 37.98 0.00 46.58 o 5 19 0 4.48 44.49 41.57 o 7 19 0 7.34 14.14 53.62 o 9 19 0 18.83 29.42 51.92 o 11 19 0 111.35 153.00 40.49 o 0 20 0 20.85 50.91 68.88 o 2 20 0 27.11 25.38 55.10 o 4 20 0 66.61 82.77 24.69 o 6 20 0 16.47 36.19 30.68 o 8 20 0 4.73 19.55 32.35 o 10 20 0 3.40 0.00 55.78 o 1 21 0 18.70 0.00 57.46 o 3 21 0 0.02 40.80 54.83 o 5 21 0 37.40 2.66 75.23 o 7 21 0 145.85 192.61 28.47 o 0 22 0 399.34 483.38 45.64 o 2 22 0 64.64 75.15 51.33 o 4 22 0 9.81 13.96 55.91 o -21 1 1 125.38 150.82 42.77 o -19 1 1 0.67 60.98 72.84 o -17 1 1 996.55 997.19 40.97 o -15 1 1 90.51 50.79 28.03 o -13 1 1 34.02 0.00 61.58 o -11 1 1 728.18 690.87 27.67 o -9 1 1 543.87 691.71 22.04 o -7 1 1 12574.65 12797.43 130.22 o -5 1 1 51.39 104.34 13.66 o -3 1 1 136.91 138.72 9.10 o -1 1 1 32666.12 29506.96 316.38 o 1 1 1 4090.88 4015.95 44.32 o 3 1 1 123.18 115.12 11.14 o 5 1 1 347.73 347.41 15.45 o 7 1 1 1653.79 1576.89 44.92 o 9 1 1 675.04 679.97 21.68 o 11 1 1 0.16 31.63 42.65 o 13 1 1 54.68 62.17 22.40 o 15 1 1 63.17 26.59 54.27 o 17 1 1 5.54 0.00 66.25 o 19 1 1 73.36 63.97 73.68 o 21 1 1 50.85 141.24 34.50 o -22 2 1 32.36 76.43 41.09 o -20 2 1 3.90 0.00 86.37 o -18 2 1 185.71 105.18 36.42 o -16 2 1 33.34 0.00 71.88 o -14 2 1 27.90 96.32 26.12 o -12 2 1 131.59 145.55 25.28 o -10 2 1 61.52 58.34 19.17 o -8 2 1 1160.47 1253.80 36.66 o -6 2 1 817.21 805.16 24.68 o -4 2 1 30812.56 30060.06 151.78 o -2 2 1 2743.21 2610.86 40.49 o 0 2 1 66.23 65.17 7.91 o 2 2 1 3.94 6.23 23.24 o 4 2 1 447.89 418.57 15.33 o 6 2 1 2666.40 2282.85 63.37 o 8 2 1 880.80 760.23 23.24 o 10 2 1 2382.46 2389.35 72.60 o 12 2 1 1.92 13.30 21.44 o 14 2 1 92.11 63.49 22.28 o 16 2 1 219.70 217.79 27.31 o 18 2 1 8.60 0.00 66.61 o 20 2 1 13.48 0.00 76.67 o -21 3 1 9.38 9.58 93.32 o -19 3 1 74.92 4.19 81.70 o -17 3 1 0.00 7.07 64.93 o -15 3 1 58.62 56.78 63.85 o -13 3 1 161.13 187.96 27.67 o -11 3 1 336.69 443.73 26.00 o -9 3 1 14.66 1.68 42.29 o -7 3 1 213.73 165.32 16.17 o -5 3 1 3093.58 3051.83 65.77 o -3 3 1 161.45 169.27 11.74 o -1 3 1 268.42 276.25 10.30 o 1 3 1 9393.10 8789.63 78.83 o 3 3 1 7.83 3.35 12.58 o 5 3 1 2766.31 2900.40 65.77 o 7 3 1 0.34 9.10 33.30 o 9 3 1 62.43 86.25 18.45 o 11 3 1 725.38 753.16 27.31 o 13 3 1 51.29 28.15 52.35 o 15 3 1 2.16 0.00 57.26 o 17 3 1 33.27 39.17 28.15 o 19 3 1 7.45 63.85 66.37 o 21 3 1 20.59 42.05 70.80 o -22 4 1 5.46 72.72 81.82 o -20 4 1 30.31 40.61 86.73 o -18 4 1 211.05 175.62 33.66 o -16 4 1 102.36 129.26 29.83 o -14 4 1 66.65 54.03 27.43 o -12 4 1 553.21 498.83 28.27 o -10 4 1 27.22 42.17 47.08 o -8 4 1 2708.48 2410.44 63.85 o -6 4 1 3480.92 3486.33 73.44 o -4 4 1 0.26 31.27 31.39 o -2 4 1 1325.03 1316.81 37.38 o 0 4 1 8175.34 8315.71 83.74 o 2 4 1 10130.23 10403.17 101.35 o 4 4 1 5343.82 5610.93 86.37 o 6 4 1 1343.24 1300.16 39.17 o 8 4 1 2602.20 2531.07 66.61 o 10 4 1 250.50 236.96 23.24 o 12 4 1 280.60 333.04 24.32 o 14 4 1 718.32 763.11 33.78 o 16 4 1 3.41 14.74 54.63 o 18 4 1 15.19 0.00 29.59 o 20 4 1 41.29 0.00 74.15 o -21 5 1 26.60 0.00 98.59 o -19 5 1 89.51 111.77 36.78 o -17 5 1 88.75 78.35 33.18 o -15 5 1 174.88 185.33 31.27 o -13 5 1 1931.23 1930.77 62.29 o -11 5 1 353.53 433.78 26.71 o -9 5 1 711.70 834.51 24.56 o -7 5 1 48.59 32.70 37.98 o -5 5 1 18983.44 18978.60 158.25 o -3 5 1 91.00 92.72 14.02 o -1 5 1 2753.14 2634.34 58.22 o 1 5 1 2725.11 2540.18 58.94 o 3 5 1 546.92 547.23 17.37 o 5 5 1 597.63 583.29 18.09 o 7 5 1 1445.92 1619.66 45.28 o 9 5 1 34.13 20.72 44.68 o 11 5 1 669.11 645.71 28.51 o 13 5 1 470.76 427.08 27.55 o 15 5 1 235.76 220.67 28.99 o 17 5 1 14.89 26.83 28.15 o 19 5 1 1.90 14.14 70.44 o 21 5 1 9.24 0.00 79.43 o -22 6 1 1.41 10.78 98.23 o -20 6 1 0.12 0.00 86.49 o -18 6 1 176.11 238.64 34.74 o -16 6 1 8.44 14.02 65.89 o -14 6 1 1708.34 1732.62 53.31 o -12 6 1 113.49 51.03 26.95 o -10 6 1 716.81 746.93 28.75 o -8 6 1 960.80 981.14 28.51 o -6 6 1 3108.05 3407.63 81.10 o -4 6 1 21.58 5.03 31.51 o -2 6 1 16873.27 16588.17 142.92 o 0 6 1 179.66 183.65 14.62 o 2 6 1 6300.01 6333.79 94.40 o 4 6 1 7264.79 7369.31 109.25 o 6 6 1 82.07 80.74 16.05 o 8 6 1 1056.56 931.78 27.07 o 10 6 1 2998.37 2984.02 87.57 o 12 6 1 3291.02 3063.45 97.16 o 14 6 1 115.24 126.03 27.67 o 16 6 1 83.60 63.73 28.51 o 18 6 1 234.80 280.32 35.70 o 20 6 1 53.11 0.00 71.28 o -21 7 1 1.57 30.91 87.45 o -19 7 1 2.15 70.44 36.78 o -17 7 1 0.76 0.00 71.28 o -15 7 1 59.56 0.00 65.05 o -13 7 1 103.53 51.87 66.25 o -11 7 1 173.90 164.96 25.16 o -9 7 1 226.66 212.04 23.12 o -7 7 1 1637.54 1866.32 61.22 o -5 7 1 333.59 333.51 17.85 o -3 7 1 110.26 132.14 14.97 o -1 7 1 4681.16 4757.14 85.30 o 1 7 1 666.09 658.76 20.25 o 3 7 1 441.10 474.76 17.97 o 5 7 1 1931.05 1685.06 50.19 o 7 7 1 3.17 21.68 42.65 o 9 7 1 56.05 0.00 51.27 o 11 7 1 787.37 628.57 30.19 o 13 7 1 212.94 221.15 26.83 o 15 7 1 28.93 41.57 26.71 o 17 7 1 27.45 0.00 67.69 o 19 7 1 7.14 0.00 72.96 o -20 8 1 10.37 0.00 92.72 o -18 8 1 2.52 0.00 81.46 o -16 8 1 216.48 167.60 32.70 o -14 8 1 664.89 598.63 35.58 o -12 8 1 4.06 2.76 59.06 o -10 8 1 235.68 268.47 26.24 o -8 8 1 273.91 315.19 23.72 o -6 8 1 3976.79 4141.50 100.15 o -4 8 1 400.32 413.90 19.29 o -2 8 1 6281.99 6481.86 107.22 o 0 8 1 1959.71 1957.84 55.71 o 2 8 1 3466.76 3748.93 86.13 o 4 8 1 926.17 1069.07 34.86 o 6 8 1 434.61 379.28 21.08 o 8 8 1 873.04 879.79 27.31 o 10 8 1 1606.57 1477.58 46.96 o 12 8 1 1446.55 1358.38 41.45 o 14 8 1 54.15 14.38 26.71 o 16 8 1 37.77 45.40 64.57 o 18 8 1 10.24 0.00 72.96 o 20 8 1 43.17 57.74 36.78 o -21 9 1 4.08 0.00 89.13 o -19 9 1 13.33 0.00 90.09 o -17 9 1 32.14 33.42 71.16 o -15 9 1 315.28 309.80 34.02 o -13 9 1 0.95 0.00 28.03 o -11 9 1 471.65 475.95 30.31 o -9 9 1 39.21 43.25 54.27 o -7 9 1 2212.20 2229.54 66.25 o -5 9 1 58.36 45.28 46.84 o -3 9 1 408.53 371.73 19.77 o -1 9 1 0.00 0.00 15.45 o 1 9 1 1111.25 1189.22 35.70 o 3 9 1 706.70 670.74 21.80 o 5 9 1 637.83 616.71 24.68 o 7 9 1 66.37 86.13 21.08 o 9 9 1 3191.24 2804.93 78.95 o 11 9 1 209.29 185.92 23.96 o 13 9 1 311.01 253.85 28.75 o 15 9 1 127.56 0.00 67.45 o 17 9 1 0.35 9.10 68.28 o 19 9 1 28.14 41.21 35.22 o -20 10 1 11.35 0.00 87.81 o -18 10 1 26.00 46.24 80.74 o -16 10 1 93.55 146.39 34.26 o -14 10 1 1.20 40.37 63.37 o -12 10 1 5.94 0.00 58.34 o -10 10 1 110.31 14.14 66.97 o -8 10 1 365.52 374.49 27.19 o -6 10 1 9.59 23.60 21.80 o -4 10 1 253.50 315.19 23.12 o -2 10 1 1229.46 1207.91 33.42 o 0 10 1 2543.85 2450.09 71.88 o 2 10 1 334.06 401.56 22.64 o 4 10 1 525.57 538.13 25.28 o 6 10 1 1059.00 1158.08 31.51 o 8 10 1 76.61 91.88 23.60 o 10 10 1 544.64 620.31 29.71 o 12 10 1 51.82 45.52 57.74 o 14 10 1 11.18 32.82 26.95 o 16 10 1 0.31 63.85 64.45 o 18 10 1 76.76 117.52 37.74 o -19 11 1 3.23 43.85 40.73 o -17 11 1 1.77 0.00 83.50 o -15 11 1 17.52 0.00 70.20 o -13 11 1 79.31 78.23 28.87 o -11 11 1 1.82 44.92 60.98 o -9 11 1 257.69 257.92 27.07 o -7 11 1 0.62 0.00 59.66 o -5 11 1 70.29 25.64 22.76 o -3 11 1 486.30 409.59 25.52 o -1 11 1 310.81 354.60 24.44 o 1 11 1 55.61 52.23 21.20 o 3 11 1 140.81 141.96 22.16 o 5 11 1 319.60 336.99 25.88 o 7 11 1 89.60 74.27 23.48 o 9 11 1 15.48 0.00 57.38 o 11 11 1 118.97 34.74 62.29 o 13 11 1 119.50 133.69 30.31 o 15 11 1 17.69 0.00 69.00 o 17 11 1 8.91 49.72 32.94 o -18 12 1 0.38 0.00 87.57 o -16 12 1 15.12 106.74 36.66 o -14 12 1 224.85 155.86 33.30 o -12 12 1 64.45 88.17 29.95 o -10 12 1 729.62 690.03 34.02 o -8 12 1 255.36 312.19 28.27 o -6 12 1 0.73 18.69 49.60 o -4 12 1 27.16 0.00 54.87 o -2 12 1 436.33 431.03 26.48 o 0 12 1 648.51 674.34 28.51 o 2 12 1 0.25 0.00 49.00 o 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