#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/09/2200998.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_2200998_Fobs loop_ _publ_author_name 'Moreno-Fuquen, Rodolfo' 'Zambrano, Martha Luc\'ia' 'Grajales-Tamayo, Mario' 'Zukerman-Schpector, Julio' 'Kennedy, Alan R.' _publ_section_title ; The 1:1 complex of 3,5-dinitrobenzoic acid and 4-methylpyridine N-oxide ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o50 _journal_page_last o52 _journal_volume 58 _journal_year 2002 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _exptl_crystal_F_000 664.00 _[local]_cod_data_source_file ya6072Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' PN OB IN I' _shelx_refln_list_code 4 _shelx_f_calc_maximum 70.13 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 4 0 0 135.70 105.14 1.56 o 8 0 0 16.09 21.66 0.64 o 10 0 0 26.38 24.31 1.01 o 1 1 0 303.53 281.13 5.22 o 2 1 0 204.80 182.71 2.52 o 3 1 0 1296.43 1266.22 14.64 o 4 1 0 180.26 217.38 2.50 o 5 1 0 260.76 282.70 3.34 o 6 1 0 2456.33 2405.76 31.67 o 7 1 0 775.71 806.92 10.77 o 8 1 0 3.97 3.37 0.97 o 9 1 0 15.71 16.37 0.62 o 10 1 0 10.94 13.06 0.72 o 11 1 0 163.91 165.14 4.43 o 0 2 0 61.07 38.84 0.69 o 1 2 0 116.87 122.32 1.43 o 2 2 0 93.74 114.80 1.26 o 3 2 0 41.26 32.62 0.41 o 4 2 0 433.06 393.96 5.69 o 5 2 0 14.40 19.68 0.72 o 6 2 0 153.16 167.64 2.09 o 7 2 0 19.34 18.56 1.02 o 8 2 0 84.42 84.28 1.39 o 9 2 0 6.49 6.73 0.93 o 10 2 0 0.13 0.65 1.17 o 11 2 0 7.56 8.78 0.76 o 1 3 0 125.91 119.39 1.51 o 2 3 0 8.43 4.41 0.23 o 3 3 0 491.64 498.04 6.27 o 4 3 0 0.02 0.49 0.18 o 5 3 0 36.08 26.18 0.59 o 6 3 0 1765.57 1759.47 31.13 o 7 3 0 627.96 618.66 10.05 o 8 3 0 57.46 55.03 1.61 o 9 3 0 63.68 61.98 1.54 o 10 3 0 75.61 70.24 3.45 o 11 3 0 3.76 2.88 0.72 o 0 4 0 188.64 256.12 6.15 o 1 4 0 38.24 52.57 1.13 o 2 4 0 662.23 680.92 9.07 o 3 4 0 48.59 38.53 1.38 o 4 4 0 1763.65 1779.33 24.75 o 5 4 0 53.46 53.85 1.00 o 6 4 0 1019.24 1011.80 19.15 o 7 4 0 90.02 90.23 2.40 o 8 4 0 48.96 50.04 1.07 o 9 4 0 48.48 43.72 1.46 o 10 4 0 42.12 37.06 1.58 o 1 5 0 318.60 361.94 6.90 o 2 5 0 57.70 61.33 1.63 o 3 5 0 313.69 301.28 4.27 o 4 5 0 157.70 163.40 2.78 o 5 5 0 252.70 249.27 4.36 o 6 5 0 48.67 49.77 1.08 o 7 5 0 8.07 8.68 0.97 o 8 5 0 0.07 1.45 0.71 o 9 5 0 54.66 52.46 2.73 o 0 6 0 3.51 4.70 0.73 o 1 6 0 4.73 4.76 0.61 o 2 6 0 9.35 7.43 0.52 o 3 6 0 1.06 1.04 0.81 o 4 6 0 0.19 2.02 0.75 o 5 6 0 29.64 26.30 1.17 o 6 6 0 21.65 21.23 1.16 o 7 6 0 0.00 -0.11 0.79 o 8 6 0 10.15 6.62 0.96 o 1 7 0 0.87 0.66 0.61 o 2 7 0 83.00 87.69 2.42 o 3 7 0 33.50 31.40 1.28 o 4 7 0 197.62 206.31 6.55 o 5 7 0 59.53 65.82 2.47 o 6 7 0 100.54 103.27 3.63 o 0 8 0 0.00 0.14 1.07 o 1 8 0 3.42 3.46 0.93 o 2 8 0 84.31 87.76 3.21 o -11 0 1 79.47 81.67 3.09 o -9 0 1 33.44 32.00 1.03 o -7 0 1 222.44 252.91 3.99 o -5 0 1 824.01 868.60 12.55 o -3 0 1 754.71 708.66 10.12 o 1 0 1 1041.88 954.20 30.06 o 5 0 1 1790.39 1674.41 37.96 o 7 0 1 0.00 2.76 0.27 o 9 0 1 557.81 589.83 13.85 o 11 0 1 135.62 131.39 4.27 o -11 1 1 76.42 72.10 2.22 o -10 1 1 23.80 23.94 2.05 o -9 1 1 46.49 44.01 1.09 o -8 1 1 6.91 8.08 0.79 o -7 1 1 1.67 1.02 0.15 o -6 1 1 351.67 391.04 4.39 o -5 1 1 1215.04 1267.55 15.45 o -4 1 1 718.91 789.86 9.18 o -3 1 1 1683.48 1617.25 19.53 o -2 1 1 2162.11 2181.53 40.00 o -1 1 1 1561.20 1445.88 21.20 o 1 1 1 679.93 638.63 7.20 o 3 1 1 1.83 1.38 0.17 o 4 1 1 1278.23 1196.18 24.37 o 5 1 1 1.16 1.51 0.19 o 6 1 1 111.21 125.30 1.74 o 7 1 1 22.75 22.65 0.39 o 8 1 1 23.75 25.60 0.54 o 9 1 1 150.54 160.86 3.23 o 10 1 1 0.91 1.33 1.24 o 11 1 1 0.01 0.63 1.25 o -11 2 1 92.29 96.74 3.64 o -10 2 1 5.63 5.09 0.46 o -9 2 1 33.97 34.29 1.67 o -8 2 1 2.71 3.52 0.81 o -7 2 1 63.88 60.78 0.95 o -6 2 1 17.22 15.59 0.70 o -5 2 1 770.28 738.16 9.23 o -4 2 1 62.80 57.62 0.90 o -3 2 1 660.47 709.60 8.65 o -2 2 1 940.02 851.13 15.16 o -1 2 1 1309.81 1250.01 14.64 o 0 2 1 762.97 704.49 8.38 o 1 2 1 2409.47 2265.04 39.01 o 2 2 1 29.91 35.95 0.98 o 3 2 1 193.88 187.53 2.09 o 4 2 1 185.65 169.55 2.31 o 5 2 1 50.95 39.82 1.48 o 6 2 1 4.50 5.51 0.55 o 7 2 1 504.68 506.26 7.09 o 8 2 1 69.18 70.92 1.21 o 9 2 1 109.06 111.18 2.12 o 10 2 1 0.15 0.66 0.69 o 11 2 1 96.59 90.27 3.18 o -11 3 1 132.88 127.82 3.83 o -10 3 1 3.63 3.32 0.56 o -9 3 1 46.34 45.84 1.10 o -8 3 1 160.83 166.49 5.55 o -7 3 1 427.24 431.72 6.93 o -6 3 1 49.84 44.26 0.96 o -5 3 1 35.88 44.30 1.16 o -4 3 1 94.74 118.70 1.39 o -3 3 1 180.40 176.10 2.13 o -2 3 1 60.28 77.13 0.88 o -1 3 1 2575.31 2625.66 60.60 o 1 3 1 2108.76 2200.82 27.17 o 2 3 1 5.27 8.87 0.34 o 3 3 1 36.03 35.72 0.48 o 4 3 1 151.29 153.66 2.18 o 5 3 1 67.77 65.70 1.17 o 6 3 1 605.98 582.31 11.35 o 7 3 1 31.72 31.69 0.63 o 8 3 1 81.56 80.32 2.38 o 9 3 1 93.02 94.80 2.11 o 10 3 1 138.00 136.74 3.30 o 11 3 1 23.25 30.36 1.33 o -10 4 1 32.73 31.99 2.49 o -9 4 1 32.89 32.64 1.00 o -8 4 1 3.47 3.48 1.40 o -7 4 1 864.85 891.32 15.40 o -6 4 1 301.52 299.12 5.17 o -5 4 1 244.16 233.63 3.50 o -4 4 1 81.55 79.52 1.07 o -3 4 1 277.13 309.04 3.89 o -2 4 1 568.63 576.08 8.25 o -1 4 1 109.38 134.74 2.08 o 0 4 1 887.72 977.75 14.79 o 1 4 1 35.39 41.97 0.62 o 2 4 1 5.00 5.98 0.20 o 3 4 1 220.21 200.08 2.42 o 4 4 1 1965.49 1935.51 26.27 o 5 4 1 166.36 170.65 6.20 o 6 4 1 2832.62 2863.49 49.40 o 7 4 1 387.38 389.51 6.76 o 8 4 1 111.57 108.04 2.02 o 9 4 1 7.34 10.19 0.71 o 10 4 1 58.61 63.86 2.07 o -9 5 1 87.55 86.82 3.25 o -8 5 1 112.36 121.18 3.39 o -7 5 1 79.56 80.40 1.89 o -6 5 1 103.37 97.53 1.82 o -5 5 1 68.83 75.00 1.42 o -4 5 1 0.05 -0.02 0.27 o -3 5 1 99.13 96.28 1.27 o -2 5 1 26.94 24.55 0.67 o -1 5 1 138.73 146.41 2.95 o 0 5 1 225.47 216.59 5.71 o 1 5 1 180.20 186.43 2.94 o 2 5 1 95.61 102.49 1.70 o 3 5 1 126.90 127.45 2.00 o 4 5 1 272.37 280.40 4.75 o 5 5 1 547.87 543.94 9.40 o 6 5 1 10.63 9.51 0.46 o 7 5 1 11.65 11.72 0.83 o 8 5 1 192.87 200.11 6.50 o 9 5 1 5.17 5.38 1.51 o -8 6 1 164.62 168.86 7.91 o -7 6 1 306.55 310.92 9.92 o -6 6 1 3.48 3.92 0.81 o -5 6 1 56.77 63.74 1.94 o -4 6 1 217.36 229.77 5.53 o -3 6 1 268.92 275.02 6.56 o -2 6 1 0.34 0.43 0.65 o -1 6 1 184.79 177.47 6.48 o 0 6 1 4.98 4.47 0.59 o 1 6 1 111.34 113.08 2.91 o 2 6 1 65.69 64.84 1.53 o 3 6 1 8.26 9.07 0.80 o 4 6 1 65.77 69.89 2.10 o 5 6 1 8.46 9.44 0.93 o 6 6 1 20.60 19.38 1.14 o 7 6 1 0.17 0.22 0.85 o 8 6 1 2.62 2.60 1.31 o -6 7 1 26.56 27.05 2.06 o -5 7 1 38.68 43.26 1.90 o -4 7 1 5.30 4.65 0.85 o -3 7 1 152.77 152.11 4.97 o -2 7 1 24.87 30.64 1.35 o -1 7 1 462.29 450.21 9.04 o 0 7 1 36.66 34.91 1.84 o 1 7 1 79.97 78.27 2.29 o 2 7 1 58.96 57.70 1.85 o 3 7 1 23.11 33.40 1.63 o 4 7 1 12.24 20.71 1.38 o 5 7 1 124.04 138.28 4.65 o 6 7 1 85.92 94.87 3.33 o -2 8 1 36.04 29.64 1.57 o -1 8 1 78.53 73.11 2.73 o 0 8 1 10.71 8.86 1.11 o 1 8 1 46.65 39.30 1.81 o 2 8 1 5.08 9.07 2.01 o -10 0 2 44.37 36.36 1.24 o -8 0 2 191.65 178.79 3.46 o -6 0 2 20.28 22.19 0.47 o -4 0 2 393.22 349.88 6.12 o -2 0 2 554.83 558.13 7.55 o 2 0 2 1715.87 1601.17 31.03 o 4 0 2 935.81 892.29 14.54 o 6 0 2 264.79 249.66 4.81 o 8 0 2 20.52 23.31 0.81 o 10 0 2 1.69 1.59 0.57 o -11 1 2 5.81 5.23 0.66 o -10 1 2 0.87 2.17 1.36 o -9 1 2 87.64 80.63 1.57 o -8 1 2 116.62 114.87 1.52 o -7 1 2 9.06 14.84 0.54 o -6 1 2 113.69 116.22 1.35 o -5 1 2 1122.63 1128.87 12.25 o -4 1 2 683.45 612.43 6.46 o -3 1 2 1283.94 1303.19 14.58 o 0 1 2 536.63 491.11 4.85 o 1 1 2 66.96 67.10 0.82 o 2 1 2 71.70 85.82 5.51 o 3 1 2 101.84 107.87 2.42 o 4 1 2 96.49 113.49 2.32 o 5 1 2 40.96 31.23 0.85 o 6 1 2 5.19 7.21 0.41 o 7 1 2 371.14 373.13 4.55 o 8 1 2 64.54 66.16 2.33 o 9 1 2 2.20 2.56 0.81 o 10 1 2 45.93 42.44 1.01 o 11 1 2 0.26 2.15 0.68 o -11 2 2 135.59 128.45 4.48 o -10 2 2 21.62 27.82 3.50 o -9 2 2 20.16 19.35 1.40 o -8 2 2 7.22 9.09 0.79 o -7 2 2 17.75 21.97 0.42 o -6 2 2 348.70 316.35 4.67 o -5 2 2 1308.67 1326.51 17.79 o -4 2 2 3.22 0.97 0.18 o -3 2 2 40.69 33.30 0.45 o -2 2 2 639.04 623.56 6.64 o -1 2 2 393.42 425.63 5.06 o 0 2 2 755.02 755.53 9.52 o 1 2 2 2692.76 2617.48 48.58 o 2 2 2 3228.03 2902.18 87.76 o 3 2 2 144.59 166.87 2.04 o 4 2 2 1712.75 1665.72 32.20 o 5 2 2 144.85 138.18 1.76 o 6 2 2 547.11 555.07 7.02 o 7 2 2 74.13 82.81 2.68 o 8 2 2 46.96 49.99 0.87 o 9 2 2 137.77 133.44 2.47 o 10 2 2 2.60 2.68 0.65 o 11 2 2 7.51 8.99 0.83 o -11 3 2 10.54 11.13 1.00 o -10 3 2 11.74 11.07 1.17 o -9 3 2 7.06 7.20 0.79 o -8 3 2 36.74 34.42 0.88 o -7 3 2 28.90 37.43 0.85 o -6 3 2 0.33 2.28 2.27 o -5 3 2 1142.38 1135.90 19.12 o -4 3 2 45.60 43.06 1.50 o -3 3 2 307.39 296.33 4.11 o -2 3 2 495.66 501.87 8.80 o -1 3 2 1673.74 1784.36 21.06 o 0 3 2 444.30 562.50 6.54 o 1 3 2 64.61 54.40 0.61 o 2 3 2 948.71 1060.23 11.17 o 3 3 2 1038.07 1020.70 11.59 o 4 3 2 404.99 394.21 5.78 o 5 3 2 78.47 81.79 1.87 o 6 3 2 644.67 653.86 12.21 o 7 3 2 26.01 26.48 0.61 o 8 3 2 2.49 1.73 0.69 o 9 3 2 230.71 232.41 4.14 o 10 3 2 2.35 3.41 2.41 o 11 3 2 52.98 52.33 3.33 o -10 4 2 23.56 27.34 1.79 o -9 4 2 444.17 465.84 10.51 o -8 4 2 1.67 2.04 1.13 o -7 4 2 43.72 39.36 1.00 o -6 4 2 126.20 134.72 2.34 o -5 4 2 61.43 59.41 1.13 o -4 4 2 605.32 620.12 8.58 o -3 4 2 232.39 229.93 3.05 o -2 4 2 62.55 76.46 1.10 o -1 4 2 779.83 883.15 15.41 o 0 4 2 135.81 131.45 1.75 o 1 4 2 249.33 264.47 3.89 o 2 4 2 13.57 10.13 0.32 o 3 4 2 890.97 916.05 11.64 o 4 4 2 86.36 82.81 2.66 o 5 4 2 571.47 543.10 8.38 o 6 4 2 1343.08 1393.08 25.91 o 7 4 2 4.90 7.99 0.59 o 8 4 2 68.33 66.52 2.92 o 9 4 2 27.42 31.95 1.70 o 10 4 2 6.10 7.25 0.74 o -9 5 2 64.63 59.22 1.93 o -8 5 2 11.29 13.31 0.80 o -7 5 2 19.22 19.95 0.88 o -6 5 2 532.14 540.48 10.35 o -5 5 2 294.81 289.54 6.18 o -4 5 2 375.69 367.46 8.71 o -3 5 2 1137.29 1127.89 20.04 o -2 5 2 425.32 429.98 13.07 o 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2 438.24 484.56 15.23 o 6 7 2 215.73 249.90 11.54 o -2 8 2 1.91 2.01 1.14 o -1 8 2 7.38 15.10 1.15 o 0 8 2 11.32 11.50 1.13 o 1 8 2 11.24 10.94 1.84 o 2 8 2 0.30 0.90 1.27 o -11 0 3 57.63 52.62 3.31 o -9 0 3 12.70 7.60 0.52 o -7 0 3 228.36 230.92 3.93 o -5 0 3 2112.41 2099.49 33.10 o -3 0 3 3132.08 2947.48 91.64 o -1 0 3 0.02 1.04 0.07 o 1 0 3 10.40 10.27 0.20 o 3 0 3 3828.03 3556.01 117.89 o 5 0 3 67.03 45.13 0.82 o 7 0 3 1454.75 1568.18 37.94 o 9 0 3 150.46 156.17 3.99 o 11 0 3 8.47 11.07 1.59 o -11 1 3 16.26 17.31 1.45 o -10 1 3 52.43 51.15 1.30 o -9 1 3 62.80 59.47 1.18 o -8 1 3 4.10 5.51 0.53 o -7 1 3 350.44 396.29 4.65 o -6 1 3 780.47 830.40 10.26 o -5 1 3 60.11 65.27 0.78 o -4 1 3 459.26 473.71 5.18 o -3 1 3 1186.87 1144.23 13.62 o -2 1 3 455.43 349.03 3.86 o 3 1 3 610.48 663.61 10.66 o 4 1 3 60.17 68.78 0.91 o 5 1 3 45.90 42.41 0.67 o 6 1 3 213.34 194.37 3.03 o 7 1 3 303.64 305.30 4.79 o 8 1 3 609.97 623.22 12.10 o 9 1 3 71.77 67.56 2.24 o 10 1 3 14.02 10.74 0.69 o 11 1 3 13.45 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