#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/27/2232702.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_2232702_Fobs loop_ _publ_author_name 'Akhmad Aznan, Aina Mardia' 'Fairuz, Zainal Abidin' 'Abdullah, Zanariah' 'Ng, Seik Weng' 'Tiekink, Edward R. T.' _publ_section_title ; N-(4-Chlorophenyl)-3-nitropyridin-2-amine ; _journal_coeditor_code HB6473 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3176 _journal_volume 67 _journal_year 2011 _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 123.153 _cell_angle_gamma 90.000 _cell_length_a 30.4724 _cell_length_b 3.8032 _cell_length_c 21.2998 _exptl_crystal_F_000 1024.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file hb6473Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 328.28 _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 0 267.82 263.73 11.20 o 4 0 0 2276.21 2142.23 56.01 o 6 0 0 1709.55 1847.40 69.14 o 8 0 0 18441.58 18377.47 479.61 o 10 0 0 18315.29 18992.87 395.00 o 12 0 0 26.06 20.23 10.44 o 14 0 0 11147.44 11007.49 214.71 o 16 0 0 26.22 4.97 11.37 o 18 0 0 5219.90 4888.39 112.18 o 20 0 0 628.49 651.59 36.46 o 22 0 0 1689.06 1466.25 74.73 o 24 0 0 5661.78 5408.29 167.43 o 26 0 0 71.78 19.26 25.66 o 28 0 0 256.89 282.22 59.76 o 30 0 0 197.27 214.41 59.27 o 32 0 0 1584.14 1722.38 125.34 o 1 1 0 5165.30 4979.14 86.39 o 3 1 0 2280.78 2411.10 38.35 o 5 1 0 855.51 987.21 21.14 o 7 1 0 794.65 878.85 19.95 o 9 1 0 957.38 896.67 20.67 o 11 1 0 809.31 841.28 21.12 o 13 1 0 12518.20 13393.75 181.09 o 15 1 0 440.57 489.54 24.23 o 17 1 0 665.42 617.72 29.24 o 19 1 0 3089.63 2899.90 64.35 o 21 1 0 0.20 -7.19 13.11 o 23 1 0 85.04 57.65 20.63 o 25 1 0 41.15 39.93 27.43 o 27 1 0 1550.96 1542.12 68.82 o 29 1 0 509.97 530.78 97.25 o 31 1 0 1545.87 1461.05 73.12 o 0 2 0 518.49 493.58 28.19 o 2 2 0 6.03 -2.92 5.42 o 4 2 0 1324.31 1458.54 36.84 o 6 2 0 6.45 13.10 6.77 o 8 2 0 20.24 15.41 8.08 o 10 2 0 68.39 72.96 11.76 o 12 2 0 241.02 257.51 17.51 o 14 2 0 597.78 607.20 32.56 o 16 2 0 885.39 847.55 37.80 o 18 2 0 333.78 362.43 29.98 o 20 2 0 309.50 322.53 30.40 o 22 2 0 422.66 418.95 35.34 o 24 2 0 241.17 309.82 39.99 o 26 2 0 16.99 -2.94 25.49 o 28 2 0 378.12 377.41 37.46 o 30 2 0 116.09 101.42 32.52 o 1 3 0 1863.60 2005.56 52.12 o 3 3 0 205.87 156.67 17.25 o 5 3 0 302.66 343.62 27.87 o 7 3 0 2222.66 2280.29 49.94 o 9 3 0 2611.65 2530.45 98.03 o 11 3 0 456.29 450.84 32.37 o 13 3 0 6185.23 6119.89 153.16 o 15 3 0 1202.25 1266.75 61.68 o 17 3 0 3.06 33.91 30.35 o 19 3 0 1270.30 1293.58 67.31 o 21 3 0 0.07 3.52 25.62 o 23 3 0 32.54 32.48 29.99 o 25 3 0 862.26 864.38 130.46 o 0 4 0 10602.58 10586.70 300.84 o 2 4 0 408.24 419.94 52.57 o 4 4 0 62.68 89.07 72.84 o 6 4 0 0.76 -55.71 53.80 o 8 4 0 443.82 495.93 47.40 o 10 4 0 106.00 110.54 66.10 o 12 4 0 190.77 170.45 43.55 o 14 4 0 1128.67 1045.77 71.86 o 16 4 0 3.48 5.03 48.24 o 18 4 0 600.66 657.92 88.13 o -33 1 1 125.83 140.50 38.21 o -31 1 1 505.96 712.99 59.65 o -29 1 1 676.13 675.59 67.06 o -27 1 1 1956.47 1869.64 75.02 o -25 1 1 1002.70 972.25 52.80 o -23 1 1 0.72 0.05 16.08 o -21 1 1 305.08 298.01 27.29 o -19 1 1 3526.43 3467.27 71.11 o -17 1 1 1887.01 1969.94 47.53 o -15 1 1 28.64 4.45 9.83 o -13 1 1 1154.17 1091.00 30.55 o -11 1 1 2107.71 2166.38 43.58 o -9 1 1 2366.92 2081.52 46.38 o -7 1 1 253.72 228.12 11.66 o -5 1 1 107765.81 110142.13 1392.26 o -3 1 1 2138.40 2147.57 35.00 o -1 1 1 943.81 877.20 34.15 o 1 1 1 7355.32 7374.75 107.46 o 3 1 1 3080.42 3126.68 47.65 o 5 1 1 8133.37 8057.32 109.47 o 7 1 1 394.74 397.44 14.69 o 9 1 1 10422.10 10366.18 140.83 o 11 1 1 1682.28 1520.40 31.64 o 13 1 1 12904.06 13074.07 178.30 o 15 1 1 434.07 496.57 20.30 o 17 1 1 6.14 33.38 12.92 o 19 1 1 3005.98 2970.87 66.70 o 21 1 1 1.05 4.65 14.47 o 23 1 1 1088.84 1025.05 48.28 o 25 1 1 722.89 763.90 45.97 o 27 1 1 804.17 832.16 61.49 o 29 1 1 1973.18 1987.43 81.21 o 31 1 1 0.85 -11.30 23.11 o -30 2 1 27.99 24.60 24.54 o -28 2 1 295.31 336.01 41.45 o -26 2 1 1239.52 1236.92 54.23 o -24 2 1 7.32 -8.60 16.60 o -22 2 1 302.04 283.56 29.64 o -20 2 1 15.97 9.58 23.42 o -18 2 1 30520.04 30984.06 499.90 o -16 2 1 372.71 429.87 37.63 o -14 2 1 1530.15 1591.15 48.71 o -12 2 1 284.99 244.84 16.67 o -10 2 1 1078.07 990.85 30.68 o -8 2 1 1592.96 1672.15 39.80 o -6 2 1 1781.39 1952.84 39.04 o -4 2 1 14904.32 15698.62 211.19 o -2 2 1 955.01 832.22 30.33 o 0 2 1 3901.70 3859.23 62.73 o 2 2 1 1338.49 1263.17 38.73 o 4 2 1 758.56 628.89 22.02 o 6 2 1 2735.02 2813.50 56.92 o 8 2 1 706.87 696.24 25.30 o 10 2 1 773.63 762.21 30.04 o 12 2 1 2.27 6.08 9.96 o 14 2 1 3844.78 3828.67 86.02 o 16 2 1 1541.71 1549.02 51.73 o 18 2 1 428.89 439.11 33.42 o 20 2 1 2696.52 2794.47 76.99 o 22 2 1 2530.47 2630.27 76.80 o 24 2 1 704.92 719.99 47.54 o 26 2 1 653.78 660.03 47.26 o 28 2 1 13.85 28.94 21.30 o -27 3 1 55.61 29.00 30.71 o -25 3 1 5.49 -23.78 34.50 o -23 3 1 12.14 -2.90 24.56 o -21 3 1 0.02 -29.27 42.00 o -19 3 1 185.93 138.45 54.79 o -17 3 1 138.02 169.71 25.75 o -15 3 1 343.87 356.86 39.23 o -13 3 1 8.18 18.07 16.62 o -11 3 1 673.76 701.16 39.13 o -9 3 1 16.41 32.77 14.12 o -7 3 1 255.49 249.55 19.17 o -5 3 1 3827.78 4062.28 72.71 o -3 3 1 0.47 -1.56 9.64 o -1 3 1 205.62 210.37 18.43 o 1 3 1 174.49 192.71 17.00 o 3 3 1 55.83 45.54 13.00 o 5 3 1 331.27 313.33 20.70 o 7 3 1 200.74 217.09 20.14 o 9 3 1 409.11 399.32 26.43 o 11 3 1 211.85 259.78 27.10 o 13 3 1 7001.55 7036.63 171.51 o 15 3 1 460.12 460.97 52.64 o 17 3 1 102.99 101.79 33.61 o 19 3 1 1.37 39.46 26.04 o 21 3 1 55.24 52.86 30.36 o 23 3 1 1467.92 1539.42 78.68 o 25 3 1 45.01 53.50 30.75 o -20 4 1 182.13 132.23 39.38 o -18 4 1 150.41 158.84 37.44 o -16 4 1 5.26 1.17 41.57 o -14 4 1 2649.89 2328.37 90.34 o -12 4 1 1389.39 1407.46 72.66 o -10 4 1 97.87 21.84 93.73 o -8 4 1 408.35 380.71 75.49 o -6 4 1 69.01 7.22 65.14 o -4 4 1 677.22 672.23 65.89 o -2 4 1 1195.20 1265.38 65.78 o 0 4 1 227.50 243.58 33.61 o 2 4 1 96.82 58.72 27.24 o 4 4 1 400.24 425.74 36.35 o 6 4 1 403.28 397.80 48.26 o 8 4 1 1284.22 1224.75 64.23 o 10 4 1 802.35 737.15 71.65 o 12 4 1 473.97 472.42 50.68 o 14 4 1 331.13 344.64 45.15 o 16 4 1 758.57 625.66 58.68 o 18 4 1 193.24 160.38 63.95 o -34 0 2 113.70 82.65 49.30 o -32 0 2 2041.41 1922.03 130.39 o -30 0 2 9.75 29.69 31.98 o -28 0 2 253.12 223.71 55.04 o -26 0 2 87.46 33.28 25.85 o -24 0 2 7818.93 7568.86 212.58 o -22 0 2 8841.77 8512.55 325.11 o -20 0 2 5187.17 5054.58 115.43 o -18 0 2 4177.12 4261.45 98.64 o -16 0 2 1283.19 1215.29 40.99 o -14 0 2 722.38 560.86 40.94 o -12 0 2 817.23 823.34 48.54 o -10 0 2 9808.23 9314.15 176.13 o -8 0 2 4658.37 4493.38 89.02 o -6 0 2 5556.12 5138.28 98.02 o -4 0 2 4980.62 4733.91 143.69 o -2 0 2 548.19 439.15 36.00 o 0 0 2 568.82 505.81 22.18 o 2 0 2 71700.13 67422.84 1501.76 o 4 0 2 22923.81 23688.48 747.21 o 6 0 2 10814.68 10139.61 236.84 o 8 0 2 48237.43 49284.57 1088.84 o 10 0 2 1374.02 1426.79 153.23 o 12 0 2 6124.03 7423.18 156.56 o 14 0 2 188.57 196.04 27.36 o 16 0 2 16.75 5.57 13.03 o 18 0 2 1838.52 1861.00 61.03 o 20 0 2 1167.77 1317.67 52.26 o 22 0 2 4786.38 4370.36 143.78 o 24 0 2 4340.89 3924.10 138.22 o 26 0 2 1327.36 1344.66 88.34 o 28 0 2 70.31 22.04 34.08 o 30 0 2 255.01 335.01 68.65 o -33 1 2 61.24 78.87 32.17 o -31 1 2 294.33 343.43 43.29 o -29 1 2 1881.54 1891.52 77.33 o -27 1 2 435.77 401.23 42.67 o -25 1 2 85.33 47.04 35.13 o -23 1 2 9149.90 8991.60 168.49 o -21 1 2 31.24 49.45 16.38 o -19 1 2 397.91 472.45 25.65 o -17 1 2 57.40 36.19 15.79 o -15 1 2 1820.40 1888.69 48.36 o -13 1 2 6567.50 6765.08 121.17 o -11 1 2 15.15 24.71 9.45 o -9 1 2 5594.05 5779.58 101.61 o -7 1 2 1688.87 1621.39 31.91 o -5 1 2 95294.83 96546.70 1223.39 o -3 1 2 4141.41 4164.72 77.21 o -1 1 2 32986.50 33480.99 457.64 o 1 1 2 4.79 10.62 7.47 o 3 1 2 2351.81 2434.63 39.61 o 5 1 2 1609.39 1607.40 30.06 o 7 1 2 1310.66 1283.81 27.25 o 9 1 2 1173.62 1110.41 49.84 o 11 1 2 90.23 57.53 9.66 o 13 1 2 16.22 43.58 9.65 o 15 1 2 4526.67 4732.62 77.56 o 17 1 2 295.04 317.36 23.40 o 19 1 2 880.85 861.31 36.48 o 21 1 2 451.44 471.21 34.54 o 23 1 2 61.66 68.51 19.84 o 25 1 2 31.12 43.01 24.33 o 27 1 2 81.66 121.58 37.44 o 29 1 2 188.05 245.30 40.01 o -30 2 2 681.84 755.24 112.50 o -28 2 2 77.55 75.26 23.33 o -26 2 2 445.81 488.05 40.32 o -24 2 2 55.12 30.29 25.59 o -22 2 2 308.87 310.41 30.64 o -20 2 2 530.76 569.01 37.14 o -18 2 2 1101.72 1096.97 58.71 o -16 2 2 16.27 24.86 13.49 o -14 2 2 402.16 438.50 27.92 o -12 2 2 0.99 5.57 9.11 o -10 2 2 1330.53 1414.92 40.14 o -8 2 2 625.66 658.84 22.38 o -6 2 2 603.06 633.17 22.07 o -4 2 2 1634.21 1636.35 64.17 o -2 2 2 698.85 682.57 23.64 o 0 2 2 4.46 2.19 7.47 o 2 2 2 2518.48 2551.64 46.35 o 4 2 2 489.25 509.73 20.46 o 6 2 2 0.70 -3.44 10.60 o 8 2 2 305.62 325.98 19.85 o 10 2 2 156.11 148.01 13.38 o 12 2 2 397.89 364.84 20.43 o 14 2 2 813.13 797.95 36.37 o 16 2 2 33.47 26.07 14.96 o 18 2 2 144.69 182.56 24.01 o 20 2 2 335.33 369.60 32.92 o 22 2 2 25.03 20.65 17.55 o 24 2 2 210.60 203.28 29.63 o 26 2 2 242.41 260.74 42.05 o 28 2 2 543.30 777.59 168.58 o -27 3 2 116.92 93.85 41.20 o -25 3 2 71.75 29.58 29.68 o -23 3 2 3725.57 3854.45 219.80 o -21 3 2 52.90 43.77 23.98 o -19 3 2 1608.17 1628.42 58.35 o -17 3 2 53.48 37.49 24.61 o -15 3 2 65.62 63.96 23.83 o -13 3 2 2606.12 2823.54 74.13 o -11 3 2 20.21 21.02 17.10 o -9 3 2 4964.06 5069.38 93.78 o -7 3 2 2475.46 2601.60 53.87 o -5 3 2 7167.23 7610.18 132.16 o -3 3 2 12.51 17.61 11.67 o -1 3 2 1.62 0.17 11.30 o 1 3 2 700.25 774.04 39.25 o 3 3 2 128.53 160.37 18.00 o 5 3 2 25.79 42.26 13.36 o 7 3 2 665.02 693.21 34.36 o 9 3 2 3110.86 3245.78 98.27 o 11 3 2 4051.74 4134.16 117.64 o 13 3 2 133.61 182.44 31.20 o 15 3 2 5163.15 5249.22 143.36 o 17 3 2 1856.12 1768.87 77.57 o 19 3 2 162.83 130.05 48.13 o 21 3 2 607.54 625.06 125.20 o 23 3 2 2.03 -44.59 40.62 o -20 4 2 1083.49 1105.38 71.42 o -18 4 2 344.79 308.45 49.07 o -16 4 2 318.62 218.27 140.67 o -14 4 2 23.22 4.48 98.05 o -12 4 2 807.99 832.97 125.23 o -10 4 2 349.23 350.05 71.51 o -8 4 2 124.71 96.89 43.69 o -6 4 2 96.79 38.47 28.85 o -4 4 2 117.63 74.91 30.34 o -2 4 2 230.72 240.61 28.75 o 0 4 2 259.90 252.38 36.83 o 2 4 2 1947.33 1862.33 65.49 o 4 4 2 1846.71 1826.28 65.11 o 6 4 2 97.17 111.17 31.25 o 8 4 2 1418.79 1469.76 96.89 o 10 4 2 78.22 53.56 28.77 o 12 4 2 15.36 -5.88 50.50 o 14 4 2 942.85 921.08 68.41 o 16 4 2 0.16 -28.32 42.75 o -33 1 3 1.25 -20.32 25.25 o -31 1 3 1207.64 1216.89 64.26 o -29 1 3 687.67 675.91 53.90 o -27 1 3 2314.94 2155.67 79.00 o -25 1 3 1606.61 1524.90 63.16 o -23 1 3 11082.94 10818.39 195.08 o -21 1 3 5.22 14.36 14.70 o -19 1 3 166.90 206.98 17.81 o -17 1 3 11.37 28.40 10.13 o -15 1 3 262.43 220.64 18.31 o -13 1 3 667.40 678.62 33.21 o -11 1 3 47.64 35.77 9.95 o -9 1 3 11035.54 11679.79 167.77 o -7 1 3 5128.38 4639.44 110.87 o -5 1 3 13978.14 14163.32 230.96 o -3 1 3 58042.76 58138.07 790.66 o -1 1 3 7707.10 7587.14 147.90 o 1 1 3 5389.53 5287.76 75.11 o 3 1 3 18.92 16.27 6.20 o 5 1 3 1630.66 1563.50 30.46 o 7 1 3 10869.23 11128.92 151.35 o 9 1 3 651.74 655.94 24.45 o 11 1 3 3083.90 3021.87 59.56 o 13 1 3 16.68 12.35 9.50 o 15 1 3 3814.41 4138.51 71.24 o 17 1 3 2299.78 2246.05 56.16 o 19 1 3 950.50 844.88 36.71 o 21 1 3 474.02 434.26 33.92 o 23 1 3 98.17 60.67 25.58 o 25 1 3 0.84 -21.89 20.15 o 27 1 3 69.38 99.25 32.21 o 29 1 3 867.73 1122.77 73.70 o -32 2 3 221.38 161.67 74.09 o -30 2 3 165.95 163.55 47.88 o -28 2 3 1656.17 1636.74 62.49 o -26 2 3 60.72 50.21 21.04 o -24 2 3 203.36 197.75 38.08 o -22 2 3 5.88 -20.18 17.59 o -20 2 3 2.43 3.21 13.64 o -18 2 3 2550.90 2492.67 66.65 o -16 2 3 7414.97 7690.95 144.75 o -14 2 3 3802.59 3696.22 81.03 o -12 2 3 1237.59 1285.82 34.22 o -10 2 3 37383.50 40188.96 558.84 o -8 2 3 614.19 680.45 22.62 o -6 2 3 15173.20 15891.04 213.64 o -4 2 3 1812.67 1804.45 37.13 o -2 2 3 155.31 193.04 12.92 o 0 2 3 3563.81 3465.78 58.02 o 2 2 3 1367.18 1379.86 34.49 o 4 2 3 7164.72 7192.28 114.37 o 6 2 3 4326.15 4271.84 69.90 o 8 2 3 1581.16 1563.45 36.18 o 10 2 3 492.24 470.86 21.15 o 12 2 3 1.98 9.17 10.96 o 14 2 3 1944.20 1896.34 56.90 o 16 2 3 2126.80 2043.91 61.09 o 18 2 3 2865.93 2789.68 75.92 o 20 2 3 1174.16 1202.48 50.35 o 22 2 3 4.40 -16.27 16.41 o 24 2 3 1189.75 1305.07 78.64 o 26 2 3 44.06 54.08 29.29 o -27 3 3 208.36 191.03 46.07 o -25 3 3 3.19 21.13 21.41 o -23 3 3 826.73 832.84 70.67 o -21 3 3 106.99 112.72 24.37 o -19 3 3 1805.83 1689.57 59.62 o -17 3 3 144.52 160.15 29.72 o -15 3 3 117.98 124.18 24.20 o -13 3 3 600.80 584.56 37.40 o -11 3 3 49.27 58.13 17.92 o -9 3 3 224.31 238.98 24.48 o -7 3 3 89.57 85.51 14.36 o -5 3 3 39.54 71.26 14.01 o -3 3 3 1864.03 1858.10 46.75 o -1 3 3 285.08 274.31 19.00 o 1 3 3 121.51 131.40 16.00 o 3 3 3 25.31 25.89 11.57 o 5 3 3 38.13 22.85 17.20 o 7 3 3 685.31 715.08 57.73 o 9 3 3 903.28 968.23 72.58 o 11 3 3 398.62 372.55 41.69 o 13 3 3 512.10 534.23 51.98 o 15 3 3 76.62 95.79 28.59 o 17 3 3 1349.86 1345.50 69.48 o 19 3 3 780.21 767.26 61.37 o 21 3 3 383.94 455.83 51.73 o 23 3 3 338.42 294.70 64.96 o -20 4 3 154.54 -9.89 93.35 o -18 4 3 15.66 -52.32 34.88 o -16 4 3 2.78 -53.55 114.17 o -14 4 3 474.82 490.98 71.11 o -12 4 3 853.12 864.56 84.35 o -10 4 3 68.07 52.99 47.80 o -8 4 3 158.02 94.66 41.96 o -6 4 3 5.86 -19.93 18.65 o -4 4 3 143.14 125.00 24.86 o -2 4 3 391.26 423.66 36.26 o 0 4 3 168.44 154.91 25.60 o 2 4 3 318.78 293.56 32.94 o 4 4 3 700.72 595.37 53.00 o 6 4 3 528.64 567.15 50.36 o 8 4 3 1380.04 1421.39 97.90 o 10 4 3 2829.93 2661.29 98.69 o 12 4 3 2555.84 2350.95 111.33 o 14 4 3 59.92 -3.18 42.20 o 16 4 3 429.01 417.21 51.01 o -34 0 4 1317.69 1240.72 124.88 o -32 0 4 894.18 956.35 105.07 o -28 0 4 14909.14 14560.76 491.74 o -26 0 4 71.39 82.83 31.00 o -24 0 4 2468.33 2524.67 101.09 o -22 0 4 85.32 53.69 17.05 o -20 0 4 4.17 7.02 12.25 o -18 0 4 3160.18 3280.12 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