#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:51:42 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181303 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/81/2238172.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_2238172_Fobs loop_ _publ_author_name 'Liu, Guang-Lin' 'Sun, Jun' 'Zhang, Jing-Chao' 'Mei, Jie' 'Guo, Cheng' _publ_section_title ; 4-Nitro-N^2^-(pyridin-4-ylmethylidene)benzene-1,2-diamine ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1073 _journal_volume 69 _journal_year 2013 _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 116.360 _cell_angle_gamma 90.000 _cell_length_a 21.3240 _cell_length_b 9.1480 _cell_length_c 12.9500 _exptl_crystal_F_000 1008.00 _reflns_d_resolution_high 0.8287 _cod_data_source_file hb7085Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' X in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 274.61 _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 0 410.47 457.89 10.49 o 4 0 0 3184.02 3398.00 41.62 o 6 0 0 14020.33 13606.77 92.07 o 8 0 0 5093.69 5331.95 80.76 o 10 0 0 643.57 919.96 43.02 o 12 0 0 0.44 -24.44 24.44 o 14 0 0 98.63 126.25 23.26 o 16 0 0 76.02 64.54 21.59 o 18 0 0 16.47 43.18 18.98 o 20 0 0 1600.95 1780.24 71.57 o 22 0 0 214.37 218.10 46.52 o 1 1 0 615.43 793.68 16.48 o 3 1 0 730.39 728.72 17.17 o 5 1 0 677.41 574.56 20.71 o 7 1 0 1284.76 1189.45 32.17 o 9 1 0 23.41 29.90 11.15 o 11 1 0 801.13 792.49 32.09 o 13 1 0 70.27 62.41 19.22 o 15 1 0 3.01 22.54 13.05 o 17 1 0 37.40 8.78 18.27 o 19 1 0 52.39 79.49 27.05 o 21 1 0 525.25 534.68 47.25 o 0 2 0 23.01 13.05 4.98 o 2 2 0 14386.32 14065.23 353.14 o 4 2 0 4484.19 5213.38 53.21 o 6 2 0 2905.56 2837.84 44.33 o 8 2 0 31.99 45.80 11.63 o 10 2 0 1469.94 1259.01 40.95 o 12 2 0 0.41 4.98 10.20 o 14 2 0 204.26 183.24 22.07 o 16 2 0 832.92 898.05 41.34 o 18 2 0 76.99 83.53 21.83 o 20 2 0 93.09 107.02 28.95 o 22 2 0 42.13 45.79 21.59 o 1 3 0 5026.67 4725.89 53.23 o 5 3 0 584.73 606.86 24.48 o 7 3 0 1421.23 1549.82 40.73 o 9 3 0 32.66 0.95 15.90 o 11 3 0 363.28 346.66 25.41 o 13 3 0 2128.40 2126.66 61.93 o 15 3 0 33.17 57.66 18.03 o 17 3 0 101.52 128.85 23.26 o 19 3 0 86.21 56.24 25.15 o 21 3 0 24.74 9.97 22.30 o 0 4 0 242.43 212.27 17.33 o 2 4 0 6020.64 6502.88 73.16 o 4 4 0 8365.17 9682.73 92.94 o 6 4 0 1643.14 1681.20 44.55 o 8 4 0 1592.90 1566.72 45.72 o 10 4 0 697.85 651.72 33.98 o 12 4 0 468.44 461.87 31.35 o 14 4 0 4.47 -4.98 15.90 o 16 4 0 369.09 390.04 31.57 o 18 4 0 161.14 128.39 29.66 o 20 4 0 18.50 9.73 21.83 o 1 5 0 42.45 56.00 13.53 o 3 5 0 14.10 -12.34 18.98 o 5 5 0 468.86 590.45 43.46 o 7 5 0 20.13 20.41 12.58 o 9 5 0 41.22 25.63 16.61 o 11 5 0 44.83 57.42 15.42 o 13 5 0 65.90 88.27 22.31 o 15 5 0 19.14 13.29 21.12 o 17 5 0 56.41 15.19 23.73 o 19 5 0 0.39 31.56 19.93 o 0 6 0 242.00 251.39 22.31 o 2 6 0 65.70 39.15 14.71 o 4 6 0 106.39 87.81 16.61 o 6 6 0 10.22 -10.91 25.86 o 8 6 0 126.77 125.07 21.12 o 10 6 0 218.45 211.72 26.82 o 12 6 0 144.30 117.95 22.31 o 14 6 0 98.22 109.16 21.83 o 16 6 0 85.45 64.07 23.49 o 18 6 0 39.36 29.66 23.25 o 1 7 0 627.57 658.20 34.92 o 3 7 0 482.26 478.73 31.11 o 5 7 0 126.40 118.90 19.93 o 7 7 0 12.05 9.97 18.74 o 9 7 0 58.65 74.03 17.32 o 11 7 0 928.04 815.87 45.62 o 13 7 0 37.61 48.17 19.22 o 15 7 0 14.27 34.64 20.88 o 17 7 0 2.68 -24.68 24.68 o 0 8 0 4023.35 4144.79 95.03 o 2 8 0 340.34 392.88 31.34 o 4 8 0 15.90 40.57 18.27 o 6 8 0 11.86 -7.36 18.27 o 8 8 0 33.53 31.08 21.12 o 10 8 0 3.03 31.32 15.66 o 12 8 0 122.75 103.46 29.43 o 14 8 0 0.00 4.98 19.22 o 1 9 0 314.35 365.08 33.71 o 3 9 0 394.84 403.10 37.75 o 5 9 0 204.24 193.90 29.90 o 7 9 0 9.80 -2.14 18.98 o 9 9 0 155.29 164.93 28.00 o 11 9 0 16.14 70.71 20.41 o 13 9 0 14.71 2.61 26.57 o 0 10 0 62.34 32.27 37.02 o 2 10 0 185.98 250.14 34.89 o 4 10 0 272.03 379.99 35.60 o 6 10 0 67.45 92.30 27.53 o 8 10 0 4.51 -17.79 24.68 o 1 11 0 70.63 58.13 32.03 o -23 1 1 10.50 -25.39 26.57 o -21 1 1 84.37 87.09 28.24 o -19 1 1 5.17 -11.63 16.37 o -17 1 1 214.02 226.19 27.77 o -15 1 1 5.21 14.24 11.86 o -13 1 1 1942.76 1835.43 52.17 o -11 1 1 262.91 298.67 19.71 o -9 1 1 4630.15 4824.81 62.52 o -7 1 1 787.99 726.02 24.03 o -5 1 1 18870.33 17807.59 409.66 o -3 1 1 6301.90 6204.47 47.12 o -1 1 1 6245.22 6690.84 40.97 o 1 1 1 12525.04 12377.63 267.10 o 3 1 1 7162.67 7415.12 56.95 o 5 1 1 173.49 146.73 13.06 o 7 1 1 913.08 818.51 28.08 o 9 1 1 1270.23 1220.37 38.56 o 11 1 1 430.20 440.77 26.84 o 13 1 1 865.30 841.51 38.50 o 15 1 1 10.62 -12.81 17.08 o 17 1 1 1.33 11.15 16.37 o 19 1 1 838.68 998.60 54.87 o 21 1 1 73.58 56.47 29.90 o -22 2 1 117.30 133.60 28.00 o -20 2 1 102.05 85.19 24.20 o -18 2 1 9.22 1.90 17.80 o -16 2 1 13.11 49.59 16.37 o -14 2 1 139.09 139.55 18.99 o -12 2 1 305.65 337.37 23.03 o -10 2 1 2506.19 2410.56 53.24 o -8 2 1 367.69 350.11 19.95 o -6 2 1 2270.56 2542.85 40.91 o -4 2 1 28672.61 26209.07 535.65 o -2 2 1 14216.17 12887.77 332.06 o 0 2 1 822.79 789.19 17.40 o 2 2 1 6473.98 6018.97 55.03 o 4 2 1 1648.95 1451.82 32.71 o 6 2 1 818.95 791.65 28.31 o 8 2 1 1119.95 928.03 33.55 o 10 2 1 11.69 10.91 11.86 o 12 2 1 8.57 18.27 11.63 o 14 2 1 423.85 441.16 30.87 o 16 2 1 1154.22 1104.52 51.82 o 18 2 1 8.09 -4.03 21.12 o 20 2 1 2.17 21.12 20.40 o -21 3 1 0.65 -22.30 22.30 o -19 3 1 11.75 4.03 17.08 o -17 3 1 453.98 414.55 34.90 o -15 3 1 1545.90 1601.88 56.14 o -13 3 1 1842.67 1779.91 55.00 o -11 3 1 151.13 161.87 19.70 o -9 3 1 942.64 1129.36 38.05 o -7 3 1 5615.10 6152.73 72.78 o -5 3 1 28.63 39.39 9.02 o -3 3 1 2813.23 2618.29 40.75 o -1 3 1 120.01 70.50 11.16 o 1 3 1 391.32 398.72 18.30 o 3 3 1 1134.07 1143.98 31.20 o 5 3 1 4043.70 4475.79 60.74 o 7 3 1 52.30 83.29 12.34 o 9 3 1 106.67 105.13 16.61 o 11 3 1 2.00 11.63 11.15 o 13 3 1 67.24 66.44 18.27 o 15 3 1 1635.17 1732.39 60.89 o 17 3 1 183.74 183.93 28.24 o 19 3 1 16.60 9.02 17.32 o 21 3 1 47.34 41.29 25.15 o -22 4 1 6.42 26.10 19.93 o -20 4 1 32.55 48.88 23.02 o -18 4 1 159.80 100.62 24.68 o -16 4 1 3.40 9.02 17.08 o -14 4 1 488.57 452.60 32.29 o -12 4 1 245.56 219.57 23.50 o -10 4 1 97.18 97.54 16.14 o -8 4 1 21.57 26.34 10.44 o -6 4 1 3324.42 3798.47 60.78 o -4 4 1 824.35 829.01 29.96 o -2 4 1 163.51 144.33 13.06 o 0 4 1 3.43 4.30 6.29 o 2 4 1 53.02 70.72 11.63 o 4 4 1 537.50 570.71 26.14 o 6 4 1 136.72 117.96 15.19 o 8 4 1 10.65 33.69 10.68 o 10 4 1 52.85 45.32 14.71 o 12 4 1 163.96 161.62 21.36 o 14 4 1 14.30 15.66 18.27 o 16 4 1 0.75 -16.13 16.13 o 18 4 1 1.51 -4.51 19.69 o 20 4 1 2.25 2.61 20.88 o -21 5 1 0.81 28.71 18.98 o -19 5 1 13.55 9.25 22.54 o -17 5 1 392.17 360.84 37.75 o -15 5 1 1325.42 1212.21 53.97 o -13 5 1 100.07 119.36 23.49 o -11 5 1 36.44 11.63 14.47 o -9 5 1 270.24 230.03 22.55 o -7 5 1 2249.89 2139.26 56.50 o -5 5 1 83.72 77.36 15.90 o -3 5 1 0.26 -6.17 9.73 o -1 5 1 42.59 54.34 11.86 o 1 5 1 1360.16 1412.51 41.66 o 3 5 1 1159.69 1261.56 41.39 o 5 5 1 2059.87 2144.56 55.29 o 7 5 1 509.33 496.38 28.98 o 9 5 1 208.22 212.91 23.74 o 11 5 1 186.58 202.69 23.50 o 13 5 1 144.78 169.44 24.68 o 15 5 1 5.24 -20.40 20.40 o 17 5 1 61.48 81.15 22.78 o 19 5 1 1.34 7.59 21.83 o -20 6 1 5.39 18.51 24.44 o -18 6 1 67.11 61.69 28.00 o -16 6 1 2.32 38.44 15.66 o -14 6 1 113.72 167.06 26.82 o -12 6 1 36.66 34.64 17.08 o -10 6 1 566.35 540.29 34.44 o -8 6 1 73.64 86.14 16.85 o -6 6 1 0.64 15.90 10.44 o -4 6 1 0.00 2.61 11.15 o -2 6 1 65.82 76.88 14.24 o 0 6 1 483.22 454.18 18.89 o 2 6 1 57.27 53.63 14.71 o 4 6 1 665.79 648.80 34.92 o 6 6 1 64.33 70.24 16.61 o 8 6 1 595.39 522.28 33.01 o 10 6 1 225.87 208.87 24.68 o 12 6 1 65.58 44.85 20.88 o 14 6 1 46.77 28.95 19.22 o 16 6 1 41.64 53.15 23.97 o 18 6 1 90.41 149.02 27.05 o -17 7 1 30.99 32.03 22.78 o -15 7 1 98.81 102.75 26.10 o -13 7 1 190.91 183.45 27.77 o -11 7 1 141.58 84.01 22.07 o -9 7 1 512.67 489.87 37.76 o -7 7 1 33.95 49.83 17.32 o -5 7 1 109.04 73.33 19.46 o -3 7 1 829.08 795.76 38.97 o -1 7 1 579.45 579.05 35.63 o 1 7 1 713.12 825.53 40.39 o 3 7 1 35.71 45.32 16.85 o 5 7 1 33.97 41.29 13.05 o 7 7 1 86.66 104.89 22.07 o 9 7 1 35.81 38.44 17.08 o 11 7 1 183.61 139.31 27.53 o 13 7 1 1.93 -20.17 20.17 o 15 7 1 18.19 0.00 22.07 o 17 7 1 59.03 92.30 29.42 o -16 8 1 4.55 2.61 23.73 o -14 8 1 2.06 16.61 22.78 o -12 8 1 41.31 28.47 20.88 o -10 8 1 347.75 353.22 32.28 o -8 8 1 146.77 137.88 26.10 o -6 8 1 0.11 1.90 16.13 o -4 8 1 485.74 530.69 37.04 o -2 8 1 1566.67 1439.22 59.70 o 0 8 1 6.53 8.41 18.98 o 2 8 1 79.70 88.99 18.27 o 4 8 1 0.12 -9.02 14.00 o 6 8 1 29.30 58.37 14.71 o 8 8 1 112.25 136.21 23.73 o 10 8 1 1.86 17.32 19.22 o 12 8 1 0.50 -6.88 18.51 o 14 8 1 5.45 37.96 19.93 o -13 9 1 11.34 38.20 17.08 o -11 9 1 40.33 38.20 21.59 o -9 9 1 5.73 22.54 18.74 o -7 9 1 5.83 -6.41 19.93 o -5 9 1 332.12 394.99 34.66 o -3 9 1 14.06 20.17 18.27 o -1 9 1 285.52 248.04 32.76 o 1 9 1 44.81 78.30 24.44 o 3 9 1 551.93 609.77 42.27 o 5 9 1 13.18 17.08 18.27 o 7 9 1 159.46 99.91 29.66 o 9 9 1 2.84 2.37 23.25 o 11 9 1 22.84 55.05 22.78 o -10 10 1 17.27 18.27 24.20 o -8 10 1 27.96 14.95 25.15 o -6 10 1 6.30 4.75 19.93 o -4 10 1 152.90 159.71 28.48 o -2 10 1 0.04 4.75 19.93 o 0 10 1 9.80 10.13 14.95 o 2 10 1 100.20 100.38 29.19 o 4 10 1 112.00 136.21 25.87 o 6 10 1 1.63 14.71 23.49 o 8 10 1 19.42 56.94 24.20 o -1 11 1 1.59 -13.29 26.81 o -24 0 2 208.65 212.88 35.12 o -22 0 2 249.84 200.79 31.33 o -20 0 2 44.09 29.90 22.54 o -18 0 2 0.92 34.40 13.52 o -16 0 2 388.46 357.57 27.54 o -14 0 2 930.73 832.21 37.08 o -12 0 2 206.85 198.92 17.80 o -10 0 2 3291.32 3286.53 53.88 o -8 0 2 937.30 946.01 28.09 o -6 0 2 14569.75 15306.00 89.77 o -4 0 2 7740.40 8307.29 55.99 o -2 0 2 1299.94 1831.15 30.94 o 0 0 2 1908.27 1996.26 17.87 o 2 0 2 27375.16 25872.92 497.82 o 4 0 2 4121.17 4049.46 48.97 o 6 0 2 4111.90 4491.31 58.64 o 8 0 2 1816.80 1947.03 46.96 o 10 0 2 430.49 439.59 26.60 o 12 0 2 621.22 637.09 33.02 o 14 0 2 74.81 69.76 17.09 o 16 0 2 376.95 373.67 32.76 o 18 0 2 41.13 74.27 23.25 o 20 0 2 193.54 128.39 28.95 o -23 1 2 44.00 68.57 30.37 o -21 1 2 139.38 165.17 27.29 o -19 1 2 265.23 252.07 28.72 o -17 1 2 31.46 24.20 17.32 o -15 1 2 11.44 2.85 15.42 o -13 1 2 126.31 147.62 18.51 o -11 1 2 2280.56 2307.43 52.50 o -9 1 2 24.40 24.44 7.12 o -7 1 2 5028.76 5153.15 56.58 o -5 1 2 75411.87 78409.15 906.89 o -3 1 2 5637.18 5878.45 46.68 o -1 1 2 304.83 336.91 12.13 o 1 1 2 1747.08 1945.15 29.00 o 3 1 2 4075.72 4168.15 47.81 o 5 1 2 5481.04 5223.78 60.42 o 7 1 2 31.85 28.00 10.20 o 9 1 2 2794.09 3174.31 63.28 o 11 1 2 622.96 615.52 31.60 o 13 1 2 109.33 81.40 19.93 o 15 1 2 414.99 415.96 33.48 o 17 1 2 448.86 422.60 39.89 o 19 1 2 0.49 6.88 22.07 o 21 1 2 0.07 0.00 21.12 o -22 2 2 40.35 60.98 22.54 o -20 2 2 201.03 194.85 26.11 o -18 2 2 277.33 244.49 28.96 o -16 2 2 6.98 9.25 15.90 o -14 2 2 47.55 51.25 12.34 o -12 2 2 308.21 332.63 25.17 o -10 2 2 1830.15 1967.80 47.91 o -8 2 2 3.93 3.80 8.54 o -6 2 2 18813.36 19257.80 114.47 o -4 2 2 6706.22 7159.39 62.76 o -2 2 2 1320.29 1238.63 25.55 o 0 2 2 18.51 59.05 17.32 o 2 2 2 4203.97 4181.91 50.19 o 4 2 2 12.36 -2.85 7.59 o 6 2 2 400.77 372.21 21.62 o 8 2 2 805.47 765.22 32.57 o 10 2 2 1227.89 1211.44 42.82 o 12 2 2 29.63 23.97 14.95 o 14 2 2 291.83 348.47 30.86 o 16 2 2 1586.27 1537.00 63.02 o 18 2 2 112.66 98.24 27.53 o 20 2 2 136.17 97.06 32.51 o -23 3 2 78.46 126.24 27.53 o -21 3 2 3.47 -13.52 20.88 o -19 3 2 39.30 19.93 18.03 o -17 3 2 8.95 10.44 16.61 o -15 3 2 136.26 93.98 21.83 o -13 3 2 49.04 65.25 13.05 o -11 3 2 2208.26 2289.17 56.74 o -9 3 2 1.61 8.54 9.49 o -7 3 2 8154.92 8827.49 86.42 o -5 3 2 261.75 288.76 17.81 o -3 3 2 1507.85 1381.38 34.11 o -1 3 2 286.48 242.50 15.20 o 1 3 2 887.32 881.27 27.84 o 3 3 2 66.48 50.55 9.73 o 5 3 2 280.73 260.48 19.95 o 7 3 2 53.96 52.44 11.63 o 9 3 2 1177.20 1207.75 43.29 o 11 3 2 0.08 -12.58 14.71 o 13 3 2 89.63 67.87 20.17 o 15 3 2 784.38 743.98 45.85 o 17 3 2 23.55 27.52 18.98 o 19 3 2 0.50 0.00 19.46 o -22 4 2 22.08 30.37 24.91 o -20 4 2 246.67 253.72 28.96 o -18 4 2 2.31 -4.03 21.12 o -16 4 2 208.76 235.68 25.87 o -14 4 2 120.94 107.27 18.75 o -12 4 2 79.44 64.31 14.71 o -10 4 2 78.97 108.21 14.71 o -8 4 2 974.01 979.03 35.91 o -6 4 2 2585.73 2299.25 51.11 o -4 4 2 196.87 187.54 16.62 o -2 4 2 732.93 626.98 26.87 o 0 4 2 3073.87 3078.72 37.53 o 2 4 2 1807.66 1910.16 45.54 o 4 4 2 3271.86 4064.61 65.05 o 6 4 2 944.76 882.33 34.71 o 8 4 2 1655.33 1700.37 50.70 o 10 4 2 1392.07 1303.94 49.24 o 12 4 2 1271.24 1115.32 47.79 o 14 4 2 1035.82 1064.59 51.33 o 16 4 2 1.78 8.30 17.56 o 18 4 2 5.50 7.12 20.64 o -21 5 2 0.93 -24.44 24.44 o -19 5 2 1.60 15.90 20.88 o -17 5 2 719.94 710.14 45.84 o -15 5 2 108.13 91.12 24.21 o -13 5 2 50.66 19.22 18.75 o -11 5 2 180.94 224.76 21.60 o -9 5 2 508.78 611.33 31.59 o -7 5 2 4.74 25.62 10.20 o -5 5 2 15.39 8.54 10.68 o -3 5 2 275.91 245.73 19.94 o -1 5 2 487.21 531.85 25.89 o 1 5 2 924.01 1104.92 38.04 o 3 5 2 1016.51 968.53 38.28 o 5 5 2 2171.94 2331.68 58.39 o 7 5 2 2.45 12.10 10.68 o 9 5 2 483.87 482.29 31.11 o 11 5 2 143.48 146.19 23.49 o 13 5 2 854.60 820.07 48.94 o 15 5 2 4.38 17.08 18.27 o 17 5 2 0.32 -7.12 23.73 o -20 6 2 0.83 30.84 19.93 o -18 6 2 13.78 43.89 18.03 o -16 6 2 358.80 278.45 34.66 o -14 6 2 27.88 16.85 18.74 o -12 6 2 300.69 322.12 31.57 o -10 6 2 282.78 307.41 25.64 o -8 6 2 111.85 112.25 16.85 o -6 6 2 9.53 21.35 11.63 o -4 6 2 504.49 458.61 28.50 o -2 6 2 422.07 434.09 27.55 o 0 6 2 478.36 500.42 20.98 o 2 6 2 295.55 301.50 25.40 o 4 6 2 302.99 340.90 26.35 o 6 6 2 15.77 13.29 15.19 o 8 6 2 44.59 51.49 16.37 o 10 6 2 77.17 92.07 18.75 o 12 6 2 3.33 17.79 14.00 o 14 6 2 29.35 50.06 19.93 o 16 6 2 118.75 152.58 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