#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/94/2229467.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_2229467_Fobs loop_ _publ_author_name 'Gong, Liangyu' 'Lu, Lihua' _publ_section_title ; 4-[(2-Chloro-4-nitrophenyl)diazenyl]-N,N-diethylaniline ; _journal_coeditor_code NG5115 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o662 _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 121.795 _cell_angle_gamma 90.000 _cell_length_a 25.7454 _cell_length_b 7.5774 _cell_length_c 18.8628 _exptl_crystal_F_000 1392.00 _reflns_d_resolution_high 0.8078 _[local]_cod_data_source_file ng5115Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' X09031: 110K' _shelx_refln_list_code 4 _shelx_f_calc_maximum 406.01 _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 9051.64 5520.62 153.58 o 4 0 0 126.17 204.52 18.03 o 6 0 0 16860.69 15491.06 187.46 o 8 0 0 1916.60 1677.83 56.00 o 10 0 0 23615.39 25269.96 490.29 o 12 0 0 37.51 61.73 45.67 o 14 0 0 773.51 932.07 68.22 o 16 0 0 345.50 357.15 60.49 o 18 0 0 368.27 435.12 67.96 o 20 0 0 60.26 71.28 62.06 o 22 0 0 1064.78 948.31 101.79 o 24 0 0 1.46 -50.63 90.10 o 26 0 0 299.58 326.14 117.01 o 1 1 0 4165.66 3614.23 58.55 o 3 1 0 5064.58 4465.49 43.44 o 5 1 0 5496.68 5030.23 50.71 o 7 1 0 22017.92 20073.29 160.57 o 9 1 0 321.79 210.09 21.17 o 11 1 0 6090.42 6194.47 71.70 o 13 1 0 617.19 684.47 33.22 o 15 1 0 439.90 523.17 42.85 o 17 1 0 2727.55 2805.32 75.08 o 19 1 0 117.15 121.53 43.63 o 21 1 0 1.34 -41.09 41.09 o 23 1 0 326.39 305.55 60.64 o 25 1 0 661.71 727.22 129.51 o 0 2 0 139391.27 121963.38 2582.33 o 2 2 0 15792.95 14814.62 206.90 o 4 2 0 48.82 101.23 15.93 o 6 2 0 122.34 125.83 16.66 o 8 2 0 25342.80 24879.24 206.36 o 10 2 0 23952.93 24640.17 212.44 o 12 2 0 0.82 -8.28 20.59 o 14 2 0 415.10 325.02 29.64 o 16 2 0 1849.07 1760.39 64.08 o 18 2 0 374.82 554.82 54.69 o 20 2 0 96.45 88.15 55.79 o 22 2 0 929.06 837.00 99.79 o 24 2 0 1.45 -152.94 175.68 o 26 2 0 39.65 -31.69 104.34 o 1 3 0 5548.42 4804.06 110.37 o 3 3 0 85.99 89.85 16.37 o 5 3 0 1374.23 1271.62 32.72 o 7 3 0 4970.17 4613.20 60.68 o 9 3 0 1257.48 1208.95 33.67 o 11 3 0 469.57 478.04 29.35 o 13 3 0 16.26 11.06 23.42 o 15 3 0 46.93 31.60 30.14 o 17 3 0 12122.85 12803.56 175.95 o 19 3 0 5520.57 5810.87 122.06 o 21 3 0 57.19 -14.97 63.09 o 23 3 0 90.26 48.30 69.65 o 25 3 0 253.01 140.03 112.13 o 0 4 0 19537.23 17869.87 436.83 o 2 4 0 259.45 197.98 55.70 o 4 4 0 681.19 727.78 21.01 o 6 4 0 869.18 915.91 31.25 o 8 4 0 3989.34 4133.01 61.15 o 10 4 0 47.72 23.29 23.55 o 12 4 0 670.61 892.94 38.29 o 14 4 0 181.02 115.28 31.77 o 16 4 0 1261.26 1391.91 56.40 o 18 4 0 26.76 21.39 43.09 o 20 4 0 78.10 15.78 48.34 o 22 4 0 1577.96 1669.03 103.14 o 24 4 0 295.79 228.27 93.93 o 1 5 0 1483.79 1538.57 96.41 o 3 5 0 11.16 -51.36 54.28 o 5 5 0 173.61 167.31 21.70 o 7 5 0 1077.03 1183.72 38.07 o 9 5 0 5568.43 5487.13 84.97 o 11 5 0 952.65 1002.23 45.66 o 13 5 0 1.79 4.85 31.30 o 15 5 0 2494.04 2465.77 74.87 o 17 5 0 142.83 88.23 44.62 o 19 5 0 338.89 264.88 67.30 o 21 5 0 196.16 115.38 72.98 o 0 6 0 3302.50 3337.18 240.25 o 2 6 0 140.18 114.11 71.17 o 4 6 0 82.98 18.86 106.06 o 6 6 0 99.49 60.34 25.63 o 8 6 0 1321.05 1399.64 45.01 o 10 6 0 177.41 198.81 42.52 o 12 6 0 7.70 -37.25 37.25 o 14 6 0 5.21 -12.68 43.87 o 16 6 0 1520.34 1461.70 74.06 o 18 6 0 268.51 233.92 51.54 o 20 6 0 84.34 4.78 62.28 o 1 7 0 612.90 487.59 177.72 o 3 7 0 25.97 52.85 79.61 o 5 7 0 85.35 23.13 51.30 o 7 7 0 1.63 -30.17 30.17 o 9 7 0 286.69 322.54 41.11 o 11 7 0 169.34 191.42 41.61 o 13 7 0 37.36 -43.67 43.67 o 15 7 0 39.92 -1.36 62.14 o 17 7 0 316.61 290.46 70.77 o 0 8 0 232.75 187.59 171.14 o 2 8 0 138.00 140.99 118.67 o 4 8 0 79.36 19.57 135.76 o 6 8 0 58.72 -110.25 110.25 o 8 8 0 2004.61 2286.19 101.57 o 10 8 0 0.28 -40.95 40.95 o 12 8 0 280.71 249.08 50.77 o 14 8 0 3.71 32.14 72.19 o 1 9 0 62.42 -121.49 121.49 o 3 9 0 222.44 17.77 131.10 o 5 9 0 5.56 -99.50 134.09 o 7 9 0 0.56 -51.01 202.40 o -27 1 1 25.41 55.14 208.99 o -25 1 1 4.77 -70.48 95.68 o -23 1 1 218.73 158.04 50.78 o -21 1 1 1034.31 1172.55 67.12 o -19 1 1 94.10 57.94 40.27 o -17 1 1 468.65 476.86 45.20 o -15 1 1 2.87 -3.89 30.91 o -13 1 1 523.10 658.03 33.39 o -11 1 1 1005.18 1075.55 34.89 o -9 1 1 49.54 21.58 17.64 o -7 1 1 3479.26 3261.04 41.03 o -5 1 1 0.09 -12.24 12.24 o -3 1 1 193.91 230.36 11.03 o -1 1 1 577.49 410.91 22.96 o 1 1 1 41.36 9.64 8.36 o 3 1 1 143.43 143.62 12.33 o 5 1 1 2104.57 2062.97 34.33 o 7 1 1 2432.51 2417.45 36.63 o 9 1 1 267.20 265.95 23.42 o 11 1 1 828.64 750.09 30.05 o 13 1 1 181.21 162.15 31.05 o 15 1 1 20.37 8.34 38.73 o 17 1 1 181.40 211.76 43.66 o 19 1 1 4008.15 4053.20 96.26 o 21 1 1 105.06 68.33 48.10 o 23 1 1 0.01 -62.76 62.76 o 25 1 1 672.90 792.91 133.07 o -26 2 1 40.23 -15.28 102.32 o -24 2 1 7.35 -69.45 69.45 o -22 2 1 346.36 355.19 63.71 o -20 2 1 139.43 137.64 53.34 o -18 2 1 638.61 824.80 91.81 o -16 2 1 321.58 232.09 40.26 o -14 2 1 657.35 667.22 29.86 o -12 2 1 4577.59 5083.60 64.75 o -10 2 1 4253.74 4820.50 57.48 o -8 2 1 126.72 136.27 18.24 o -6 2 1 340.74 345.35 17.29 o -4 2 1 4367.68 3967.68 50.37 o -2 2 1 634.58 704.80 39.37 o 0 2 1 61736.91 57890.93 876.60 o 2 2 1 22193.00 20620.98 195.94 o 4 2 1 7.91 -11.37 13.85 o 6 2 1 8.70 8.59 15.23 o 8 2 1 10243.23 10633.90 99.12 o 10 2 1 4346.18 4339.36 56.46 o 12 2 1 22.50 18.78 21.71 o 14 2 1 158.44 86.98 35.81 o 16 2 1 0.32 -36.27 38.42 o 18 2 1 228.00 252.05 48.43 o 20 2 1 249.90 225.62 62.38 o 22 2 1 47.47 7.11 59.49 o 24 2 1 250.20 276.75 232.85 o -25 3 1 84.84 81.09 143.23 o -23 3 1 19.80 -57.58 62.19 o -21 3 1 372.81 479.50 63.47 o -19 3 1 730.68 788.79 56.04 o -17 3 1 488.88 529.47 45.55 o -15 3 1 30.59 -5.56 28.58 o -13 3 1 4060.89 4037.54 67.38 o -11 3 1 320.86 321.76 25.38 o -9 3 1 2325.70 2260.83 44.56 o -7 3 1 145.86 147.33 18.82 o -5 3 1 371.57 367.51 21.31 o -3 3 1 5746.80 5161.30 66.59 o -1 3 1 144.61 160.64 45.32 o 1 3 1 224.85 274.31 48.97 o 3 3 1 251.13 274.16 16.77 o 5 3 1 1366.22 1273.85 28.37 o 7 3 1 650.68 674.32 35.35 o 9 3 1 3498.82 3543.08 54.61 o 11 3 1 9.85 -23.26 23.26 o 13 3 1 536.28 624.88 34.68 o 15 3 1 2033.63 2189.68 64.14 o 17 3 1 7743.33 8406.67 138.25 o 19 3 1 23.36 55.89 43.03 o 21 3 1 67.10 108.12 84.31 o 23 3 1 8.78 -10.63 80.87 o -24 4 1 140.61 67.15 74.84 o -22 4 1 939.26 996.56 71.83 o -20 4 1 201.45 35.59 47.66 o -18 4 1 2446.54 2375.73 72.77 o -16 4 1 45.74 47.99 30.88 o -14 4 1 1202.67 1123.96 43.33 o -12 4 1 3288.25 3200.14 58.16 o -10 4 1 441.76 447.37 27.90 o -8 4 1 187.11 218.47 23.53 o -6 4 1 149.81 136.03 19.06 o -4 4 1 3020.41 2889.39 53.09 o -2 4 1 6187.06 5676.18 131.18 o 0 4 1 1658.49 1554.08 85.08 o 2 4 1 244.78 332.11 84.62 o 4 4 1 0.82 3.87 15.22 o 6 4 1 1611.66 1664.80 36.74 o 8 4 1 420.69 440.68 25.87 o 10 4 1 4666.86 4996.38 72.97 o 12 4 1 142.64 71.65 28.32 o 14 4 1 1118.79 1191.60 52.69 o 16 4 1 708.09 670.52 64.42 o 18 4 1 0.71 15.04 50.85 o 20 4 1 44.98 9.43 54.28 o 22 4 1 141.14 88.08 61.73 o -23 5 1 3.98 16.15 72.18 o -21 5 1 110.35 -17.63 66.28 o -19 5 1 483.37 453.22 58.64 o -17 5 1 812.27 891.97 58.82 o -15 5 1 8.68 7.67 37.22 o -13 5 1 1049.29 1032.96 47.24 o -11 5 1 620.12 714.14 47.97 o -9 5 1 3.57 -25.55 25.55 o -7 5 1 14.55 25.08 22.35 o -5 5 1 522.54 512.86 29.53 o -3 5 1 868.54 950.71 107.34 o -1 5 1 366.47 562.73 73.01 o 1 5 1 1935.78 1833.16 97.49 o 3 5 1 165.16 206.92 29.66 o 5 5 1 3250.78 3133.73 54.30 o 7 5 1 6562.29 6367.54 93.18 o 9 5 1 180.13 169.53 31.86 o 11 5 1 510.18 502.73 39.34 o 13 5 1 20.66 27.00 35.35 o 15 5 1 40.89 -20.18 41.21 o 17 5 1 2604.46 2836.99 93.72 o 19 5 1 226.73 185.50 71.81 o 21 5 1 137.98 -50.15 70.88 o -20 6 1 30.20 -41.47 66.83 o -18 6 1 487.05 393.23 55.41 o -16 6 1 13.19 -44.83 48.19 o -14 6 1 239.21 199.94 44.95 o -12 6 1 1800.61 1883.02 67.79 o -10 6 1 11.88 -29.67 29.67 o -8 6 1 724.29 725.09 37.65 o -6 6 1 1.50 -24.85 24.85 o -4 6 1 566.37 505.46 84.65 o -2 6 1 1625.05 1725.15 140.43 o 0 6 1 3785.31 3696.42 142.97 o 2 6 1 73.09 96.77 71.18 o 4 6 1 17.45 -15.19 32.32 o 6 6 1 3195.70 3193.10 58.47 o 8 6 1 300.54 239.47 33.93 o 10 6 1 694.24 794.36 45.23 o 12 6 1 207.71 174.10 40.19 o 14 6 1 326.01 460.35 55.06 o 16 6 1 480.67 442.85 52.57 o 18 6 1 123.54 2.03 50.04 o 20 6 1 12.69 -111.90 111.90 o -17 7 1 2.75 -18.50 59.17 o -15 7 1 430.04 460.01 58.67 o -13 7 1 140.07 99.26 45.16 o -11 7 1 37.64 3.14 38.10 o -9 7 1 1433.07 1506.31 52.55 o -7 7 1 798.44 737.21 38.11 o -5 7 1 1058.83 1036.94 86.53 o -3 7 1 491.02 411.31 116.94 o -1 7 1 0.74 -67.64 98.72 o 1 7 1 342.90 559.45 119.47 o 3 7 1 75.30 -62.89 78.11 o 5 7 1 330.62 358.48 57.38 o 7 7 1 637.04 656.47 41.18 o 9 7 1 138.18 95.72 42.01 o 11 7 1 831.36 937.61 64.41 o 13 7 1 248.67 215.36 57.95 o 15 7 1 589.91 552.93 69.47 o 17 7 1 261.60 265.26 68.05 o -14 8 1 62.31 10.35 58.11 o -12 8 1 646.57 725.32 55.38 o -10 8 1 1157.90 1325.40 57.73 o -8 8 1 65.81 94.01 51.27 o -6 8 1 128.66 103.67 172.78 o -4 8 1 18.97 -93.96 115.92 o -2 8 1 224.65 347.23 132.27 o 0 8 1 1943.50 1748.41 180.91 o 2 8 1 20.46 -111.69 111.69 o 4 8 1 38.54 -32.28 89.03 o 6 8 1 252.44 205.19 84.38 o 8 8 1 262.39 251.86 52.87 o 10 8 1 191.51 165.29 46.25 o 12 8 1 0.01 12.70 51.90 o -7 9 1 144.31 46.08 204.05 o -5 9 1 920.47 961.00 246.83 o -3 9 1 554.84 529.15 190.88 o -1 9 1 23.56 -1.27 211.45 o 1 9 1 13.66 -120.43 120.43 o 3 9 1 26.02 -126.77 126.77 o 5 9 1 387.83 436.07 158.25 o -28 0 2 376.38 608.86 205.69 o -26 0 2 2541.07 2210.17 170.79 o -24 0 2 915.45 1049.87 96.44 o -22 0 2 1841.95 1686.16 104.44 o -20 0 2 3724.09 3460.04 122.79 o -18 0 2 177.79 191.22 57.25 o -16 0 2 8618.39 8221.69 182.87 o -14 0 2 3.55 -40.38 40.38 o -12 0 2 6226.25 6359.48 141.67 o -10 0 2 44475.96 47198.15 603.86 o -8 0 2 426.18 533.39 34.00 o -6 0 2 138.76 161.22 22.87 o -4 0 2 164840.23 159308.33 1763.74 o -2 0 2 2907.83 2677.22 35.75 o 0 0 2 10055.07 9133.36 100.60 o 2 0 2 15708.95 14451.06 169.86 o 4 0 2 2.32 -25.04 25.04 o 6 0 2 13173.56 12247.23 185.14 o 8 0 2 12079.35 11007.68 175.72 o 10 0 2 5370.73 5331.36 128.96 o 12 0 2 2707.38 2409.94 81.66 o 14 0 2 2232.07 2143.64 93.44 o 16 0 2 8903.07 9082.01 244.88 o 18 0 2 3002.28 3028.24 134.31 o 20 0 2 573.54 747.19 126.83 o 22 0 2 608.52 428.82 86.34 o 24 0 2 1399.96 1520.91 202.40 o -27 1 2 1660.62 1660.51 164.46 o -25 1 2 155.53 32.97 66.32 o -23 1 2 1141.53 1270.89 69.89 o -21 1 2 45.14 3.15 40.56 o -19 1 2 40.25 -15.74 36.92 o -17 1 2 2231.69 2194.90 65.05 o -15 1 2 6832.38 7130.72 100.69 o -13 1 2 502.23 698.17 30.22 o -11 1 2 1198.85 1213.26 33.03 o -9 1 2 1169.84 1260.34 29.53 o -7 1 2 16766.62 15724.11 129.73 o -5 1 2 21401.52 20026.19 152.75 o -3 1 2 302.34 311.78 10.71 o -1 1 2 983.90 826.28 18.65 o 1 1 2 791.31 712.88 14.22 o 3 1 2 31305.58 27449.03 199.48 o 5 1 2 6454.57 6191.01 57.45 o 7 1 2 2427.47 2118.30 37.99 o 9 1 2 557.03 641.97 35.27 o 11 1 2 1544.00 1465.91 43.07 o 13 1 2 3454.69 3563.35 81.43 o 15 1 2 7124.83 6996.00 114.26 o 17 1 2 10733.95 10757.46 168.80 o 19 1 2 866.83 928.74 62.82 o 21 1 2 0.39 14.30 48.89 o 23 1 2 913.01 1222.49 186.77 o 25 1 2 467.09 496.16 129.79 o -26 2 2 754.64 932.79 138.61 o -24 2 2 1634.29 1676.68 139.70 o -22 2 2 2035.78 1827.77 89.63 o -20 2 2 5350.42 5318.13 117.85 o -18 2 2 132.84 60.72 41.72 o -16 2 2 6919.15 6794.87 110.89 o -14 2 2 6.33 -19.98 19.98 o -12 2 2 213.39 285.77 23.45 o -10 2 2 43.76 50.45 17.91 o -8 2 2 3286.68 3144.83 41.87 o -6 2 2 4988.08 4342.90 50.46 o -4 2 2 625.33 638.41 27.81 o -2 2 2 110188.34 100392.22 1078.13 o 0 2 2 35763.21 31951.73 387.73 o 2 2 2 16804.08 15038.85 127.42 o 4 2 2 5845.72 5569.92 52.51 o 6 2 2 3278.53 3066.19 41.65 o 8 2 2 1855.73 1952.37 36.26 o 10 2 2 5886.89 5670.52 68.13 o 12 2 2 2536.63 2398.60 45.65 o 14 2 2 1079.57 1141.60 56.71 o 16 2 2 7214.04 7516.40 126.56 o 18 2 2 601.71 519.65 59.59 o 20 2 2 296.63 276.35 63.70 o 22 2 2 775.57 752.85 114.94 o 24 2 2 1512.59 1842.38 172.13 o -27 3 2 18.23 -156.33 169.49 o -25 3 2 200.46 160.71 147.39 o -23 3 2 55.79 39.73 62.08 o -21 3 2 1938.05 1959.20 79.19 o -19 3 2 779.60 725.05 61.75 o -17 3 2 1918.93 1889.72 61.91 o -15 3 2 3050.83 3055.41 56.51 o -13 3 2 338.39 370.13 29.82 o -11 3 2 1206.47 1132.62 30.37 o -9 3 2 1060.56 1107.01 32.38 o -7 3 2 3481.39 3037.41 46.09 o -5 3 2 7120.33 6529.35 74.61 o -3 3 2 677.82 729.27 35.84 o -1 3 2 1662.75 1444.49 74.57 o 1 3 2 3336.87 2672.36 35.37 o 3 3 2 3361.57 2883.38 42.65 o 5 3 2 2187.70 1948.38 36.47 o 7 3 2 5061.80 4909.61 64.25 o 9 3 2 988.23 1115.85 35.73 o 11 3 2 159.60 108.94 25.47 o 13 3 2 30.78 -20.71 27.19 o 15 3 2 565.99 586.96 46.83 o 17 3 2 1831.67 1845.82 75.08 o 19 3 2 0.65 -18.83 43.28 o 21 3 2 0.38 -60.32 60.32 o 23 3 2 1279.66 1241.68 233.67 o -24 4 2 1050.06 1142.70 77.33 o -22 4 2 1159.06 1031.50 93.61 o -20 4 2 1347.55 1418.81 93.39 o -18 4 2 126.69 102.39 42.91 o -16 4 2 953.41 985.71 42.93 o -14 4 2 1610.69 1714.53 47.67 o -12 4 2 12.64 -23.85 23.85 o -10 4 2 538.39 606.62 29.01 o -8 4 2 64.20 83.87 21.26 o -6 4 2 2494.85 2094.17 37.42 o -4 4 2 4.99 47.54 31.25 o -2 4 2 3714.88 3846.00 120.21 o 0 4 2 80.50 67.96 52.10 o 2 4 2 12550.64 11646.09 112.36 o 4 4 2 260.38 369.93 29.16 o 6 4 2 15395.91 15061.89 148.90 o 8 4 2 6984.68 7511.01 85.77 o 10 4 2 30.27 -13.59 26.21 o 12 4 2 1428.79 1569.60 51.16 o 14 4 2 1107.57 1205.51 50.76 o 16 4 2 3235.93 3405.33 90.34 o 18 4 2 176.79 171.74 58.19 o 20 4 2 243.25 87.30 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