#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/43/2214382.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_2214382_Fobs loop_ _publ_author_name 'Xu, Jia-Ning' 'Jia, Run-Hong' 'Tu, Shu-Jiang' _publ_section_title ; 6-Amino-4-(3-nitrophenyl)-2-oxo-1,2-dihydropyridine-3,5-dicarbonitrile ethanol solvate ; _journal_coeditor_code RZ2140 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3342 _journal_page_last o3343 _journal_volume 63 _journal_year 2007 _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 90.923 _cell_angle_gamma 90.000 _cell_length_a 13.0788 _cell_length_b 14.7637 _cell_length_c 16.6926 _exptl_crystal_F_000 1360.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file rz2140Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 051229a in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 299.45 _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 11336.97 10979.76 141.41 o 4 0 0 718.90 655.54 49.34 o 6 0 0 0.50 -6.52 15.39 o 8 0 0 87.98 77.33 48.27 o 10 0 0 87.01 80.99 33.53 o 12 0 0 12.35 -31.65 31.65 o 14 0 0 272.80 127.03 84.25 o 1 1 0 5551.73 5807.64 43.58 o 2 1 0 2648.25 2546.67 39.87 o 3 1 0 9145.09 8705.18 243.93 o 4 1 0 0.76 4.43 10.24 o 5 1 0 2127.22 2039.62 53.75 o 6 1 0 2361.27 2460.15 64.49 o 7 1 0 394.32 461.45 32.79 o 8 1 0 83.11 137.19 28.59 o 9 1 0 324.50 423.32 54.67 o 10 1 0 10.68 1.23 19.46 o 11 1 0 50.69 -5.83 22.24 o 12 1 0 73.86 108.88 37.36 o 13 1 0 154.77 87.35 64.43 o 14 1 0 239.16 132.93 62.21 o 15 1 0 0.03 -2.71 51.52 o 0 2 0 1573.59 1385.93 49.08 o 1 2 0 338.23 222.29 21.64 o 2 2 0 448.57 397.11 20.71 o 3 2 0 330.21 358.05 20.75 o 4 2 0 1375.97 1246.96 39.92 o 5 2 0 49.88 17.60 15.09 o 6 2 0 390.74 460.80 36.01 o 7 2 0 1850.16 1901.54 83.87 o 8 2 0 2417.87 2446.98 102.13 o 9 2 0 0.53 -9.49 20.85 o 10 2 0 36.09 25.73 27.66 o 11 2 0 141.87 131.61 36.27 o 12 2 0 373.25 409.75 57.16 o 13 2 0 291.71 211.43 60.86 o 14 2 0 351.76 355.69 75.95 o 15 2 0 62.94 -4.76 52.68 o 1 3 0 155.73 198.09 27.43 o 2 3 0 7067.28 6829.66 133.46 o 3 3 0 6185.22 6268.14 121.74 o 4 3 0 771.13 707.38 28.52 o 5 3 0 5849.33 5585.20 225.63 o 6 3 0 250.01 322.62 42.94 o 7 3 0 2.72 6.45 17.68 o 8 3 0 295.06 307.26 39.94 o 9 3 0 79.64 117.21 30.92 o 10 3 0 254.58 315.69 57.03 o 11 3 0 17.05 2.54 27.15 o 12 3 0 697.72 783.11 75.51 o 13 3 0 37.41 13.95 44.00 o 14 3 0 24.98 22.74 54.23 o 15 3 0 24.08 67.45 58.77 o 0 4 0 1689.78 1565.29 76.37 o 1 4 0 1533.52 1599.60 59.60 o 2 4 0 3665.20 3673.96 133.18 o 3 4 0 80.79 80.46 19.33 o 4 4 0 25.29 20.87 13.45 o 5 4 0 76.87 62.51 18.00 o 6 4 0 23.64 -12.62 13.07 o 7 4 0 989.45 944.62 50.22 o 8 4 0 2.70 -12.77 18.35 o 9 4 0 6.38 -4.44 23.12 o 10 4 0 5.01 -13.67 23.18 o 11 4 0 156.97 170.73 41.26 o 12 4 0 175.08 225.24 51.66 o 13 4 0 16.01 -0.97 43.27 o 14 4 0 87.39 5.13 49.12 o 15 4 0 0.41 22.97 52.83 o 1 5 0 921.64 866.86 45.12 o 2 5 0 9407.85 10559.33 393.99 o 3 5 0 1.18 1.50 9.69 o 4 5 0 3152.54 3237.34 110.25 o 5 5 0 3006.53 2837.31 76.72 o 6 5 0 324.79 349.17 40.22 o 7 5 0 19.63 18.40 18.27 o 8 5 0 282.78 293.40 36.34 o 9 5 0 27.52 20.62 21.38 o 10 5 0 3808.93 3628.61 97.33 o 11 5 0 80.09 51.44 29.39 o 12 5 0 26.01 53.24 32.39 o 13 5 0 406.90 538.53 87.36 o 14 5 0 0.42 7.76 40.64 o 0 6 0 354.67 442.67 70.38 o 1 6 0 2510.39 2599.95 83.64 o 2 6 0 5127.44 5050.78 173.59 o 3 6 0 372.95 312.80 22.64 o 4 6 0 3179.91 3194.27 82.41 o 5 6 0 830.85 916.57 47.65 o 6 6 0 231.26 273.02 48.48 o 7 6 0 62.21 42.04 24.13 o 8 6 0 1.79 -17.29 17.29 o 9 6 0 1.69 -18.75 23.02 o 10 6 0 1009.37 1004.08 55.54 o 11 6 0 27.88 1.94 26.27 o 12 6 0 9.70 8.28 32.63 o 13 6 0 20.28 18.13 34.11 o 14 6 0 9.69 -2.18 38.72 o 1 7 0 2005.87 2089.66 81.71 o 2 7 0 157.57 157.68 30.45 o 3 7 0 415.80 472.80 31.60 o 4 7 0 838.04 795.10 28.06 o 5 7 0 18.30 -7.55 19.00 o 6 7 0 661.45 677.23 74.26 o 7 7 0 110.36 64.82 28.58 o 8 7 0 0.61 -14.70 24.02 o 9 7 0 6417.98 6285.73 463.28 o 10 7 0 5.70 -11.93 31.06 o 11 7 0 36.28 6.50 29.01 o 12 7 0 25.33 19.91 32.75 o 13 7 0 0.24 -2.96 32.68 o 14 7 0 16.15 0.91 40.51 o 0 8 0 107.08 75.84 46.78 o 1 8 0 122.95 225.82 46.66 o 2 8 0 506.33 580.23 50.10 o 3 8 0 940.05 971.69 39.05 o 4 8 0 953.98 1076.79 39.10 o 5 8 0 66.35 89.76 29.58 o 6 8 0 90.33 42.95 27.81 o 7 8 0 25.65 7.66 25.42 o 8 8 0 119.44 59.39 34.91 o 9 8 0 28.45 -11.57 29.80 o 10 8 0 1121.95 1162.31 85.11 o 11 8 0 10.53 14.85 35.67 o 12 8 0 0.00 -23.14 37.54 o 13 8 0 129.79 167.34 51.61 o 1 9 0 2.07 -24.89 24.96 o 2 9 0 1893.83 2031.01 100.32 o 3 9 0 310.10 306.69 47.69 o 4 9 0 10.11 18.89 25.36 o 5 9 0 0.03 -15.57 22.49 o 6 9 0 186.67 96.70 45.15 o 7 9 0 0.27 -22.00 23.23 o 8 9 0 4.35 -26.59 26.59 o 9 9 0 31.69 45.81 35.30 o 10 9 0 688.42 748.71 80.53 o 11 9 0 40.43 42.64 40.29 o 12 9 0 10.17 14.04 37.24 o 13 9 0 13.76 24.37 47.74 o 0 10 0 219.91 242.35 77.75 o 1 10 0 297.24 338.65 61.50 o 2 10 0 313.06 440.50 67.07 o 3 10 0 4.68 -15.86 32.48 o 4 10 0 187.49 169.59 50.94 o 5 10 0 153.57 236.29 46.35 o 6 10 0 101.47 18.56 36.27 o 7 10 0 11.54 1.40 30.50 o 8 10 0 0.27 -27.38 30.39 o 9 10 0 48.75 26.96 36.33 o 10 10 0 1.54 -5.90 34.07 o 11 10 0 28.96 39.17 42.63 o 12 10 0 20.74 19.94 42.84 o 1 11 0 31.09 -12.86 35.07 o 2 11 0 322.07 309.39 103.30 o 3 11 0 68.91 124.28 49.14 o 4 11 0 43.38 46.31 43.32 o 5 11 0 0.09 19.90 38.90 o 6 11 0 25.86 8.32 31.48 o 7 11 0 35.18 62.70 39.83 o 8 11 0 52.23 62.09 39.15 o 9 11 0 3.79 15.58 37.18 o 10 11 0 32.63 31.77 39.70 o 11 11 0 0.79 -4.88 39.17 o 12 11 0 118.78 117.10 51.34 o 0 12 0 14.80 3.91 56.44 o 1 12 0 860.25 865.72 100.91 o 2 12 0 378.03 476.27 121.60 o 3 12 0 276.56 302.42 107.04 o 4 12 0 14.66 27.31 42.04 o 5 12 0 6.51 -37.09 39.55 o 6 12 0 8.15 -30.83 40.33 o 7 12 0 5.92 -16.74 30.56 o 8 12 0 19.34 7.47 37.04 o 9 12 0 26.80 -16.10 38.69 o 10 12 0 9.99 -22.50 40.69 o 11 12 0 35.33 -3.54 43.79 o 1 13 0 597.60 636.54 94.64 o 2 13 0 21.39 10.96 45.22 o 3 13 0 63.41 41.55 46.89 o 4 13 0 132.42 121.77 57.33 o 5 13 0 102.68 35.08 49.17 o 6 13 0 23.01 -12.14 43.80 o 7 13 0 6.14 -24.28 47.70 o 8 13 0 9.53 -28.80 47.15 o 9 13 0 0.82 -2.09 39.86 o 10 13 0 1.47 -38.99 38.99 o 0 14 0 3202.36 2914.46 203.20 o 1 14 0 433.40 496.15 101.81 o 2 14 0 30.12 3.04 43.84 o 3 14 0 48.10 28.51 46.60 o 4 14 0 6.98 -28.21 45.00 o 5 14 0 0.46 -12.46 48.45 o 6 14 0 139.09 119.96 63.36 o 7 14 0 5.29 7.29 53.11 o 8 14 0 81.05 -13.94 73.69 o 9 14 0 8.14 -23.80 53.57 o 1 15 0 100.69 172.10 69.73 o 2 15 0 5.57 -3.16 45.79 o 3 15 0 57.77 113.84 62.93 o 4 15 0 2.96 -21.36 45.43 o 5 15 0 1.87 -21.70 49.19 o 6 15 0 15.35 -50.41 50.41 o 7 15 0 14.97 -11.32 50.67 o 8 15 0 7.70 -11.41 56.28 o 0 16 0 18.89 29.69 85.99 o 1 16 0 0.34 15.07 49.62 o 2 16 0 0.58 23.33 52.04 o 3 16 0 91.11 99.72 62.42 o 4 16 0 0.76 4.60 54.16 o 5 16 0 11.07 -49.31 49.39 o 6 16 0 14.14 -24.10 57.30 o 1 17 0 1.13 -23.25 48.94 o 2 17 0 2.98 -42.17 53.16 o 3 17 0 3.20 1.85 52.22 o -15 0 1 5.42 -57.37 67.21 o -13 0 1 220.89 141.19 78.94 o -11 0 1 239.25 264.93 55.50 o -9 0 1 13.09 -7.89 21.25 o -7 0 1 615.30 482.08 56.29 o -5 0 1 4.77 -6.48 20.50 o -3 0 1 19514.48 19137.30 211.77 o 1 0 1 3631.06 3861.08 70.26 o 3 0 1 5078.33 4889.15 59.60 o 5 0 1 2297.92 2715.19 115.69 o 7 0 1 1036.39 1116.47 56.30 o 9 0 1 119.34 157.23 36.08 o 11 0 1 53.27 33.94 33.99 o 13 0 1 15.06 116.79 77.07 o 15 0 1 6.13 -12.18 75.55 o -15 1 1 75.01 34.11 52.21 o -14 1 1 116.93 50.36 49.78 o -13 1 1 78.60 28.24 35.42 o -12 1 1 0.06 -23.16 23.16 o -11 1 1 76.79 38.58 26.60 o -10 1 1 749.21 770.03 45.79 o -9 1 1 0.03 1.56 20.28 o -8 1 1 2846.82 2911.25 93.36 o -7 1 1 1056.98 1153.92 63.82 o -6 1 1 169.23 190.94 26.43 o -5 1 1 2284.14 2385.55 57.64 o -4 1 1 142.31 182.93 21.70 o -3 1 1 1092.29 959.54 29.40 o -2 1 1 3543.97 4071.18 81.69 o -1 1 1 12.87 32.06 7.93 o 1 1 1 10964.32 10954.44 150.84 o 2 1 1 390.43 433.69 12.95 o 3 1 1 15923.72 16835.84 315.27 o 4 1 1 86.08 122.14 23.75 o 5 1 1 61.73 46.50 20.12 o 6 1 1 1151.48 1061.90 43.10 o 7 1 1 168.94 235.10 32.16 o 8 1 1 1047.85 1073.12 80.60 o 9 1 1 8.82 5.90 17.62 o 10 1 1 3.93 9.40 20.49 o 11 1 1 57.76 34.71 27.95 o 12 1 1 430.33 557.77 82.85 o 13 1 1 80.32 63.32 47.59 o 14 1 1 189.36 104.69 55.75 o 15 1 1 31.40 -34.01 48.79 o -15 2 1 2.59 -45.91 45.91 o -14 2 1 1.75 -37.88 42.18 o -13 2 1 33.90 33.52 37.34 o -12 2 1 239.67 364.93 47.40 o -11 2 1 161.80 123.91 36.12 o -10 2 1 198.98 156.11 37.74 o -9 2 1 1.75 -19.03 19.03 o -8 2 1 643.52 578.46 45.99 o -7 2 1 1793.24 1691.83 83.20 o -6 2 1 95.83 143.53 25.41 o -5 2 1 1521.39 1567.33 66.84 o -4 2 1 225.21 177.28 18.98 o -3 2 1 0.14 -6.16 8.17 o -2 2 1 1324.35 1335.20 32.94 o -1 2 1 233.60 306.64 15.26 o 0 2 1 9.04 31.41 6.31 o 1 2 1 22.20 8.90 6.68 o 2 2 1 4076.78 3791.53 59.84 o 3 2 1 370.10 384.22 16.17 o 4 2 1 6798.40 6550.94 205.23 o 5 2 1 1617.55 1582.20 69.06 o 6 2 1 1938.57 1897.37 78.46 o 7 2 1 240.37 250.24 33.72 o 8 2 1 76.17 133.61 29.83 o 9 2 1 14.65 18.80 21.77 o 10 2 1 55.78 55.48 28.79 o 11 2 1 6.60 -10.50 26.30 o 12 2 1 530.09 606.35 87.51 o 13 2 1 64.98 21.69 42.98 o 14 2 1 44.77 33.08 48.22 o 15 2 1 0.04 -43.95 48.74 o -15 3 1 78.80 121.39 63.64 o -14 3 1 155.96 139.44 59.41 o -13 3 1 66.50 27.11 35.20 o -12 3 1 54.55 83.38 37.12 o -11 3 1 176.59 136.52 37.93 o -10 3 1 551.55 768.33 98.97 o -9 3 1 81.64 66.68 27.16 o -8 3 1 115.22 134.11 26.85 o -7 3 1 1060.22 1010.42 35.49 o -6 3 1 141.49 155.52 30.18 o -5 3 1 29.58 88.18 13.52 o -4 3 1 4139.92 4299.22 95.26 o -3 3 1 5279.39 5709.20 81.59 o -2 3 1 730.55 703.29 28.19 o -1 3 1 398.14 288.95 21.04 o 0 3 1 535.17 423.51 22.52 o 1 3 1 3268.44 3015.08 81.48 o 2 3 1 15526.06 15063.67 230.95 o 3 3 1 5869.20 5638.35 104.43 o 4 3 1 2553.77 2643.26 63.22 o 5 3 1 255.05 234.77 28.94 o 6 3 1 261.42 256.58 32.89 o 7 3 1 51.52 41.38 22.89 o 8 3 1 8.19 6.87 18.72 o 9 3 1 45.78 71.74 27.30 o 10 3 1 83.30 109.21 34.23 o 11 3 1 22.12 -11.46 27.27 o 12 3 1 438.77 408.60 76.73 o 13 3 1 11.00 -31.42 41.95 o 14 3 1 2.49 -38.45 44.46 o 15 3 1 8.64 -32.57 50.68 o -15 4 1 13.31 -3.80 40.24 o -14 4 1 40.87 15.48 46.73 o -13 4 1 73.96 95.25 42.69 o -12 4 1 421.02 640.70 69.21 o -11 4 1 29.25 40.53 32.24 o -10 4 1 103.47 118.32 35.96 o -9 4 1 5.83 -8.35 22.25 o -8 4 1 16.82 -2.64 17.28 o -7 4 1 24.08 12.32 15.68 o -6 4 1 55.56 27.27 16.37 o -5 4 1 15.05 8.93 13.28 o -4 4 1 99.07 35.74 17.74 o -3 4 1 921.86 874.63 36.23 o -2 4 1 1412.97 1315.78 51.38 o -1 4 1 4015.21 3815.87 78.37 o 0 4 1 262.67 297.09 49.02 o 1 4 1 2149.28 2130.67 46.40 o 2 4 1 35275.13 35599.08 669.52 o 3 4 1 3633.32 3560.37 130.64 o 4 4 1 716.71 690.30 30.95 o 5 4 1 151.02 181.53 32.13 o 6 4 1 426.68 487.38 37.79 o 7 4 1 2.07 -17.24 17.24 o 8 4 1 2.78 11.30 20.34 o 9 4 1 2.59 -13.21 22.06 o 10 4 1 416.02 416.01 53.35 o 11 4 1 31.21 8.53 30.02 o 12 4 1 75.08 43.70 44.64 o 13 4 1 30.82 7.24 44.70 o 14 4 1 11.62 -14.48 47.73 o 15 4 1 40.37 58.53 57.29 o -14 5 1 12.13 11.80 41.46 o -13 5 1 135.20 125.40 39.83 o -12 5 1 375.51 415.36 53.47 o -11 5 1 356.56 373.28 73.61 o -10 5 1 546.51 618.22 54.88 o -9 5 1 693.81 784.68 57.27 o -8 5 1 90.18 88.47 24.30 o -7 5 1 21.25 15.92 17.90 o -6 5 1 159.37 125.07 23.94 o -5 5 1 299.76 356.43 38.75 o -4 5 1 521.22 515.75 33.74 o -3 5 1 7765.63 8367.00 299.80 o -2 5 1 1081.94 1116.26 45.70 o -1 5 1 257.71 299.13 31.30 o 0 5 1 2740.68 2773.44 111.26 o 1 5 1 122.74 112.02 27.81 o 2 5 1 1429.02 1355.55 43.47 o 3 5 1 122.55 213.74 21.09 o 4 5 1 2126.70 2352.11 120.35 o 5 5 1 859.87 969.99 47.91 o 6 5 1 400.13 386.83 37.32 o 7 5 1 956.27 937.51 53.29 o 8 5 1 117.25 169.57 30.78 o 9 5 1 9.15 4.05 20.36 o 10 5 1 672.26 811.92 62.77 o 11 5 1 79.15 85.46 31.17 o 12 5 1 21.11 13.14 29.99 o 13 5 1 165.04 196.19 48.39 o 14 5 1 21.33 2.61 38.02 o -14 6 1 34.11 41.88 42.82 o -13 6 1 41.21 100.67 38.67 o -12 6 1 385.78 543.28 59.89 o -11 6 1 403.31 515.40 63.38 o -10 6 1 574.95 833.03 76.50 o -9 6 1 4322.72 4158.80 155.22 o -8 6 1 44.11 16.74 25.31 o -7 6 1 104.11 98.53 28.08 o -6 6 1 120.38 53.55 23.61 o -5 6 1 4.40 -15.06 16.42 o -4 6 1 19.30 6.82 17.33 o -3 6 1 238.91 208.90 32.20 o -2 6 1 151.36 121.15 25.81 o -1 6 1 147.42 110.94 24.89 o 0 6 1 1183.39 1101.39 55.86 o 1 6 1 134.96 136.62 32.59 o 2 6 1 10320.56 10690.25 336.97 o 3 6 1 1441.49 1471.06 39.73 o 4 6 1 248.75 207.18 18.79 o 5 6 1 295.71 440.10 44.92 o 6 6 1 899.66 1020.46 122.49 o 7 6 1 566.49 734.96 49.78 o 8 6 1 0.01 3.93 20.47 o 9 6 1 466.54 606.55 54.74 o 10 6 1 2292.76 2540.39 98.98 o 11 6 1 207.12 226.26 44.23 o 12 6 1 89.74 65.98 34.98 o 13 6 1 21.14 69.16 44.22 o 14 6 1 0.31 -4.37 41.85 o -14 7 1 17.21 -28.70 41.25 o -13 7 1 27.35 -0.83 33.25 o -12 7 1 0.07 -8.17 33.24 o -11 7 1 1.66 -30.07 30.07 o -10 7 1 740.75 1094.39 89.10 o -9 7 1 2.59 21.94 31.98 o -8 7 1 17.73 12.92 26.72 o -7 7 1 109.93 78.19 29.14 o -6 7 1 95.11 101.97 30.94 o -5 7 1 373.18 383.62 63.44 o -4 7 1 1292.68 1434.42 70.79 o -3 7 1 673.51 689.10 41.78 o -2 7 1 72.64 91.48 27.11 o -1 7 1 0.48 -12.58 24.59 o 0 7 1 173.04 132.23 36.29 o 1 7 1 39.08 15.73 25.51 o 2 7 1 3077.44 3142.70 102.50 o 3 7 1 1001.08 992.33 36.79 o 4 7 1 10.93 -10.80 13.74 o 5 7 1 0.01 -2.28 19.95 o 6 7 1 57.40 47.93 25.05 o 7 7 1 264.03 258.61 42.64 o 8 7 1 133.38 119.82 36.58 o 9 7 1 0.78 5.37 29.84 o 10 7 1 46.03 8.88 27.12 o 11 7 1 9.66 1.70 28.46 o 12 7 1 122.20 152.28 42.71 o 13 7 1 19.20 12.29 40.62 o 14 7 1 6.93 -12.67 45.35 o -13 8 1 43.65 17.95 43.32 o -12 8 1 81.86 101.93 46.96 o -11 8 1 322.75 282.49 55.69 o -10 8 1 126.60 153.10 44.39 o -9 8 1 361.89 401.04 74.50 o -8 8 1 252.96 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