#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/43/2204350.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_2204350_Fobs loop_ _publ_author_name 'Vencato, Ivo' 'Cunha, Silvio' 'Rocha, Valeria' 'Novais da Rocha, Zenis' 'Lariucci, Carlito' _publ_section_title ; The azo--enaminone 4-(E)-amino-3-[(E)-2-chlorophenyldiazenyl]pent-3-en-2-one ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1704 _journal_page_last o1706 _journal_volume 60 _journal_year 2004 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.280 _cell_angle_gamma 90.000 _cell_length_a 7.6730 _cell_length_b 12.8870 _cell_length_c 11.5980 _exptl_crystal_F_000 496.00 _reflns_d_resolution_high 0.8376 _[local]_cod_data_source_file hg6079Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' rvr31' _shelx_refln_list_code 4 _shelx_f_calc_maximum 214.02 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 188.66 189.71 1.77 o 2 0 0 3116.52 4150.59 45.65 o 3 0 0 221.52 224.73 3.37 o 4 0 0 404.03 413.63 5.54 o 5 0 0 167.09 213.16 7.75 o 6 0 0 367.05 455.05 7.94 o 7 0 0 3.93 5.02 0.73 o 8 0 0 48.56 66.74 1.85 o 9 0 0 0.77 -0.44 2.03 o 1 1 0 832.42 870.77 15.05 o 2 1 0 6083.55 5462.86 64.68 o 3 1 0 430.23 467.93 7.14 o 4 1 0 535.91 586.34 6.49 o 5 1 0 557.36 655.01 8.11 o 6 1 0 50.79 61.64 1.31 o 7 1 0 27.26 33.60 1.65 o 8 1 0 0.09 0.73 2.83 o 9 1 0 0.83 -0.29 1.98 o 0 2 0 390.92 392.56 3.64 o 1 2 0 6.84 11.02 0.52 o 2 2 0 4771.70 3443.69 69.58 o 3 2 0 8.15 6.42 0.30 o 4 2 0 8.32 9.47 0.52 o 5 2 0 15.90 14.67 0.60 o 6 2 0 61.22 59.65 4.30 o 7 2 0 82.77 83.30 4.10 o 8 2 0 7.53 11.91 1.13 o 9 2 0 13.28 12.73 0.87 o 1 3 0 157.71 134.21 2.05 o 2 3 0 907.18 840.17 34.81 o 3 3 0 2000.59 2048.83 86.47 o 4 3 0 146.83 153.65 9.74 o 5 3 0 140.19 136.41 8.46 o 6 3 0 12.74 13.92 1.63 o 7 3 0 58.47 67.60 6.26 o 8 3 0 127.42 149.64 4.33 o 0 4 0 12202.63 10000.03 138.70 o 1 4 0 201.41 195.35 2.73 o 2 4 0 2198.21 2111.23 139.30 o 3 4 0 21.39 19.58 1.59 o 4 4 0 786.31 716.79 79.02 o 5 4 0 9.34 9.51 1.00 o 6 4 0 519.07 530.26 73.45 o 7 4 0 5.14 3.99 2.74 o 8 4 0 71.60 91.15 2.74 o 1 5 0 28.68 19.41 1.09 o 2 5 0 195.68 171.75 12.57 o 3 5 0 1827.09 1819.33 166.16 o 4 5 0 149.44 153.50 11.89 o 5 5 0 195.03 178.67 27.52 o 6 5 0 132.41 141.80 17.98 o 7 5 0 10.41 11.58 1.35 o 8 5 0 10.40 12.06 0.64 o 0 6 0 2400.31 2485.96 17.90 o 1 6 0 389.30 358.34 11.22 o 2 6 0 2189.76 2304.53 169.84 o 3 6 0 101.53 99.03 10.07 o 4 6 0 688.59 670.12 103.96 o 5 6 0 121.89 109.09 17.76 o 6 6 0 100.43 90.91 23.65 o 7 6 0 2.07 2.41 2.99 o 8 6 0 23.07 22.71 5.05 o 1 7 0 361.77 302.65 18.28 o 2 7 0 120.35 125.08 17.70 o 3 7 0 31.71 20.97 2.37 o 4 7 0 12.39 11.41 2.41 o 5 7 0 219.69 183.63 36.00 o 6 7 0 7.06 7.31 3.35 o 7 7 0 8.86 10.14 2.15 o 8 7 0 15.33 13.22 0.89 o 0 8 0 315.39 281.96 6.99 o 1 8 0 0.22 0.58 0.43 o 2 8 0 2.47 3.31 0.38 o 3 8 0 6.07 7.84 1.28 o 4 8 0 176.21 152.30 25.85 o 5 8 0 145.40 118.26 28.52 o 6 8 0 188.28 155.45 33.23 o 7 8 0 0.51 -1.37 1.37 o 1 9 0 439.01 439.08 24.42 o 2 9 0 4.35 -0.38 1.50 o 3 9 0 869.78 782.42 106.72 o 4 9 0 3.70 0.52 1.71 o 5 9 0 0.65 0.71 0.54 o 6 9 0 42.27 41.06 10.77 o 7 9 0 0.29 -1.80 1.80 o 0 10 0 518.06 479.46 11.25 o 1 10 0 38.09 41.21 3.81 o 2 10 0 1743.79 1740.01 227.61 o 3 10 0 247.48 237.42 36.72 o 4 10 0 479.35 443.96 86.04 o 5 10 0 5.52 5.63 2.31 o 6 10 0 24.91 23.89 5.28 o 1 11 0 184.13 180.81 18.85 o 2 11 0 182.50 169.17 16.88 o 3 11 0 3.23 3.08 1.13 o 4 11 0 120.97 121.78 17.25 o 5 11 0 3.93 3.76 0.59 o 6 11 0 1.71 2.55 0.52 o 0 12 0 397.44 416.25 11.74 o 1 12 0 1.60 2.99 0.58 o 2 12 0 25.30 29.53 3.05 o 3 12 0 8.87 9.75 1.27 o 4 12 0 0.55 1.40 0.77 o 5 12 0 32.13 35.26 6.91 o 1 13 0 80.25 92.98 7.06 o 2 13 0 6.18 8.04 2.10 o 3 13 0 28.61 27.90 5.12 o 4 13 0 2.17 4.29 3.40 o 0 14 0 166.24 187.70 5.09 o 1 14 0 6.02 8.69 0.63 o 2 14 0 100.89 104.80 6.27 o 3 14 0 7.13 11.20 2.65 o 1 15 0 48.23 62.47 3.31 o 2 15 0 11.00 9.05 0.84 o -9 1 1 13.63 12.55 1.03 o -8 1 1 1.30 2.28 1.09 o -7 1 1 0.59 -1.28 1.76 o -6 1 1 74.05 89.90 2.36 o -5 1 1 0.36 0.77 0.55 o -4 1 1 388.62 406.48 5.44 o -3 1 1 10.56 10.11 0.35 o -2 1 1 27724.94 30669.18 202.62 o -1 1 1 133.93 128.73 1.67 o 0 1 1 5871.48 5154.37 285.77 o 1 1 1 239.09 217.57 10.77 o 2 1 1 1119.99 1204.28 36.89 o 3 1 1 40.91 46.58 1.01 o 4 1 1 166.08 202.87 3.98 o 5 1 1 8.67 11.63 0.57 o 6 1 1 9.49 8.07 0.70 o 7 1 1 64.41 75.60 1.61 o 8 1 1 20.47 26.19 1.30 o 9 1 1 0.23 0.61 0.68 o -9 2 1 3.93 4.06 0.78 o -8 2 1 1.59 0.91 2.54 o -7 2 1 6.42 6.67 0.70 o -6 2 1 136.57 145.79 3.22 o -5 2 1 9.24 10.55 0.55 o -4 2 1 642.84 703.00 7.10 o -3 2 1 182.08 177.71 3.04 o -2 2 1 44.60 55.73 1.12 o -1 2 1 672.64 600.87 3.89 o 0 2 1 4001.55 2843.21 89.01 o 1 2 1 802.93 725.36 4.33 o 2 2 1 161.49 158.95 9.09 o 3 2 1 15.23 15.87 0.51 o 4 2 1 237.79 253.89 6.05 o 5 2 1 0.11 -0.63 1.38 o 6 2 1 165.29 179.70 10.10 o 7 2 1 11.68 14.21 1.10 o 8 2 1 27.55 29.21 1.12 o 9 2 1 2.30 3.30 0.70 o -8 3 1 35.09 36.32 1.37 o -7 3 1 0.75 -1.19 1.67 o -6 3 1 309.87 319.94 9.96 o -5 3 1 1.71 3.71 0.46 o -4 3 1 22.87 15.26 0.74 o -3 3 1 27.06 25.35 0.52 o -2 3 1 796.73 720.64 20.14 o -1 3 1 54.11 44.57 2.97 o 0 3 1 739.67 715.66 21.18 o 1 3 1 271.46 233.35 8.71 o 2 3 1 1672.79 1670.37 49.02 o 3 3 1 1.07 2.19 0.35 o 4 3 1 641.96 658.72 63.43 o 5 3 1 17.89 19.21 2.91 o 6 3 1 62.69 68.45 3.90 o 7 3 1 15.45 12.34 1.46 o 8 3 1 3.94 6.56 0.63 o -8 4 1 4.36 5.01 0.79 o -7 4 1 0.49 -0.46 1.69 o -6 4 1 105.94 107.01 9.17 o -5 4 1 20.59 23.94 1.76 o -4 4 1 177.73 176.63 10.16 o -3 4 1 1.42 3.20 0.73 o -2 4 1 174.53 153.43 8.79 o -1 4 1 24.70 14.68 0.69 o 0 4 1 463.95 409.67 10.29 o 1 4 1 160.43 129.43 2.32 o 2 4 1 86.88 103.57 9.95 o 3 4 1 0.24 0.53 0.51 o 4 4 1 1330.95 1338.28 206.72 o 5 4 1 0.78 0.97 0.44 o 6 4 1 8.18 11.80 2.83 o 7 4 1 0.18 0.34 1.25 o 8 4 1 5.16 5.35 0.59 o -8 5 1 2.76 2.19 1.03 o -7 5 1 1.90 1.71 1.25 o -6 5 1 54.26 59.78 4.64 o -5 5 1 0.15 -0.38 0.66 o -4 5 1 259.25 262.51 35.65 o -3 5 1 2.20 1.10 0.42 o -2 5 1 288.65 264.36 20.63 o -1 5 1 168.19 150.57 7.10 o 0 5 1 205.03 229.45 4.03 o 1 5 1 110.94 116.56 5.63 o 2 5 1 1220.08 1252.10 96.02 o 3 5 1 86.95 74.39 8.34 o 4 5 1 15.79 20.50 3.89 o 5 5 1 0.22 0.27 0.59 o 6 5 1 0.98 -0.12 1.71 o 7 5 1 0.57 -0.22 2.97 o 8 5 1 2.40 2.50 1.44 o -8 6 1 0.27 0.17 1.16 o -7 6 1 4.32 5.85 0.98 o -6 6 1 2.63 3.99 0.69 o -5 6 1 11.91 12.19 0.63 o -4 6 1 175.73 174.00 25.04 o -3 6 1 8.28 9.28 1.89 o -2 6 1 125.51 115.56 9.24 o -1 6 1 1925.05 1948.05 103.66 o 0 6 1 703.60 694.60 18.30 o 1 6 1 588.28 592.30 10.39 o 2 6 1 0.55 2.13 0.93 o 3 6 1 0.23 0.52 0.34 o 4 6 1 29.82 25.74 3.43 o 5 6 1 7.31 9.34 1.92 o 6 6 1 1.54 0.77 0.54 o 7 6 1 24.88 27.89 7.14 o 8 6 1 11.99 13.37 4.80 o -8 7 1 10.78 10.64 1.96 o -7 7 1 0.70 1.42 0.67 o -6 7 1 40.52 42.15 4.95 o -5 7 1 21.06 18.70 1.97 o -4 7 1 17.41 19.11 1.36 o -3 7 1 135.23 138.58 18.71 o -2 7 1 28.58 31.69 4.14 o -1 7 1 231.92 213.24 20.85 o 0 7 1 30.71 47.55 1.81 o 1 7 1 676.68 704.92 7.33 o 2 7 1 27.98 15.10 0.48 o 3 7 1 1.06 0.78 0.47 o 4 7 1 77.76 65.00 12.89 o 5 7 1 2.11 2.24 0.53 o 6 7 1 2.58 4.21 0.57 o 7 7 1 3.18 3.59 0.54 o 8 7 1 0.33 0.70 2.32 o -7 8 1 8.10 6.57 1.42 o -6 8 1 1.07 0.14 1.76 o -5 8 1 20.57 20.59 5.02 o -4 8 1 15.53 12.05 0.98 o -3 8 1 692.03 619.37 97.49 o -2 8 1 6.59 3.99 0.43 o -1 8 1 144.96 148.70 13.00 o 0 8 1 44.70 54.43 3.69 o 1 8 1 516.77 438.59 12.72 o 2 8 1 122.91 109.08 11.39 o 3 8 1 9.78 7.12 1.38 o 4 8 1 88.75 69.02 11.08 o 5 8 1 4.12 3.09 0.55 o 6 8 1 20.37 16.12 4.02 o 7 8 1 0.29 -0.27 0.82 o -7 9 1 31.54 26.61 6.16 o -6 9 1 18.08 17.07 4.42 o -5 9 1 2.69 3.11 0.55 o -4 9 1 1065.36 1008.40 187.38 o -3 9 1 77.67 70.50 12.28 o -2 9 1 441.19 372.58 54.98 o -1 9 1 98.31 99.06 9.47 o 0 9 1 1072.82 994.12 46.41 o 1 9 1 596.23 559.06 10.21 o 2 9 1 1094.94 997.03 146.59 o 3 9 1 56.03 50.41 9.77 o 4 9 1 0.43 0.48 0.71 o 5 9 1 2.64 3.07 0.54 o 6 9 1 0.85 0.80 0.55 o 7 9 1 15.89 14.83 4.49 o -6 10 1 20.72 21.03 3.82 o -5 10 1 15.61 12.13 2.56 o -4 10 1 88.99 73.14 14.76 o -3 10 1 1.64 1.91 1.78 o -2 10 1 8.54 8.18 1.13 o -1 10 1 276.05 265.74 24.82 o 0 10 1 122.23 113.71 2.30 o 1 10 1 173.99 168.93 3.47 o 2 10 1 469.19 420.64 36.71 o 3 10 1 8.02 9.36 1.63 o 4 10 1 36.56 34.68 7.00 o 5 10 1 69.32 63.08 17.53 o 6 10 1 0.38 0.69 0.86 o -6 11 1 3.40 5.57 1.77 o -5 11 1 33.93 37.52 8.01 o -4 11 1 30.58 30.22 4.64 o -3 11 1 7.95 7.74 1.27 o -2 11 1 110.27 107.37 18.68 o -1 11 1 53.49 56.53 5.41 o 0 11 1 32.33 28.28 0.90 o 1 11 1 53.24 51.30 1.41 o 2 11 1 39.08 38.04 5.32 o 3 11 1 0.44 0.74 0.75 o 4 11 1 5.88 5.50 1.19 o 5 11 1 62.06 64.62 14.04 o 6 11 1 1.96 1.10 1.10 o -5 12 1 20.52 20.40 4.48 o -4 12 1 57.91 52.42 9.42 o -3 12 1 21.92 25.92 3.60 o -2 12 1 29.37 32.18 5.93 o -1 12 1 72.30 77.23 10.59 o 0 12 1 3.22 5.47 0.59 o 1 12 1 22.69 26.55 0.86 o 2 12 1 5.17 8.82 2.79 o 3 12 1 112.26 110.78 13.46 o 4 12 1 108.22 106.48 18.59 o 5 12 1 124.09 138.52 27.87 o -4 13 1 151.12 161.15 31.38 o -3 13 1 0.93 1.38 2.57 o -2 13 1 82.24 90.72 12.70 o -1 13 1 16.86 19.25 1.99 o 0 13 1 157.53 164.63 6.34 o 1 13 1 53.38 54.76 1.22 o 2 13 1 338.13 337.19 32.89 o 3 13 1 12.08 12.04 1.33 o 4 13 1 61.52 65.75 13.68 o -3 14 1 22.78 24.02 3.99 o -2 14 1 1.89 1.29 0.74 o -1 14 1 36.44 39.59 1.90 o 0 14 1 25.89 32.52 1.70 o 1 14 1 6.74 4.54 0.60 o 2 14 1 81.47 91.40 6.56 o 3 14 1 4.55 6.32 1.90 o -1 15 1 3.06 2.97 0.51 o 0 15 1 71.60 95.59 2.22 o 1 15 1 0.27 -0.66 0.66 o -9 0 2 3.49 5.34 0.78 o -8 0 2 97.62 111.84 3.37 o -7 0 2 16.52 18.12 1.28 o -6 0 2 52.34 58.54 1.89 o -5 0 2 188.30 211.41 4.75 o -4 0 2 9800.27 8597.78 170.52 o -3 0 2 1299.13 1294.25 12.02 o -2 0 2 45806.43 49145.21 419.31 o -1 0 2 51.70 47.22 1.25 o 0 0 2 2638.52 1724.60 37.23 o 1 0 2 391.90 434.54 4.70 o 2 0 2 2480.35 3038.02 16.46 o 3 0 2 1832.84 2222.35 16.34 o 4 0 2 575.37 655.45 10.20 o 5 0 2 53.06 63.23 1.97 o 6 0 2 171.10 206.10 5.45 o 7 0 2 23.32 33.61 1.37 o -9 1 2 12.33 13.23 0.91 o -8 1 2 1.53 0.66 1.01 o -7 1 2 81.07 98.78 3.00 o -6 1 2 86.92 96.57 2.92 o -5 1 2 24.23 28.81 1.11 o -4 1 2 5.70 3.22 0.64 o -3 1 2 400.57 389.85 6.75 o -2 1 2 12809.59 11814.59 161.87 o -1 1 2 156.51 168.62 3.16 o 0 1 2 6566.28 5484.94 79.84 o 1 1 2 462.07 494.49 5.28 o 2 1 2 2926.50 3579.90 18.61 o 3 1 2 121.44 130.89 2.80 o 4 1 2 808.68 961.85 12.58 o 5 1 2 1.40 0.69 0.65 o 6 1 2 71.89 88.12 2.64 o 7 1 2 0.25 -0.84 2.34 o -9 2 2 0.08 0.13 1.65 o -8 2 2 3.71 -1.37 2.90 o -7 2 2 32.84 41.31 1.57 o -6 2 2 164.07 194.31 5.41 o -5 2 2 126.38 140.24 4.11 o -4 2 2 332.14 344.67 7.50 o -3 2 2 134.20 128.88 2.77 o -2 2 2 504.43 540.58 6.72 o -1 2 2 104.44 79.68 2.37 o 0 2 2 1219.83 1138.46 8.15 o 1 2 2 954.66 999.72 8.10 o 2 2 2 6.68 5.16 0.41 o 3 2 2 813.42 776.77 9.66 o 4 2 2 91.35 76.38 2.19 o 5 2 2 495.50 489.41 10.45 o 6 2 2 94.17 101.08 3.22 o 7 2 2 37.33 37.99 1.45 o 8 2 2 3.99 1.11 2.29 o -8 3 2 63.91 73.67 2.25 o -7 3 2 22.33 22.26 1.27 o -6 3 2 61.47 69.30 1.68 o -5 3 2 329.07 319.72 8.59 o -4 3 2 98.08 115.05 3.21 o -3 3 2 2.18 3.00 0.43 o -2 3 2 877.02 800.04 8.72 o -1 3 2 506.08 470.49 5.89 o 0 3 2 4541.68 3015.00 64.99 o 1 3 2 1453.57 1440.53 10.78 o 2 3 2 610.91 602.35 7.58 o 3 3 2 4.41 2.49 0.43 o 4 3 2 1174.58 1161.86 14.39 o 5 3 2 9.77 11.24 0.80 o 6 3 2 635.78 661.68 13.67 o 7 3 2 21.21 23.09 1.23 o 8 3 2 16.68 20.88 1.12 o -8 4 2 94.03 97.46 2.87 o -7 4 2 10.34 13.61 1.08 o -6 4 2 78.99 82.85 2.66 o -5 4 2 254.98 258.91 5.68 o -4 4 2 1233.73 1275.85 15.47 o -3 4 2 19.13 16.54 0.61 o -2 4 2 2756.36 3039.88 19.40 o -1 4 2 419.07 349.14 5.57 o 0 4 2 369.61 298.58 4.95 o 1 4 2 1774.55 1775.93 13.20 o 2 4 2 3260.74 3252.29 20.57 o 3 4 2 295.91 228.36 5.73 o 4 4 2 586.37 486.13 9.61 o 5 4 2 77.90 62.47 1.86 o 6 4 2 11.90 7.54 0.95 o 7 4 2 17.25 15.22 1.05 o 8 4 2 11.31 11.82 0.88 o -8 5 2 1.74 -0.77 0.77 o -7 5 2 68.62 77.70 2.45 o -6 5 2 20.30 24.58 1.22 o -5 5 2 155.90 162.00 4.58 o -4 5 2 140.02 130.85 3.76 o -3 5 2 78.39 101.60 2.90 o -2 5 2 1255.92 1281.95 13.04 o -1 5 2 1387.41 1393.21 12.71 o 0 5 2 1523.60 1695.96 13.69 o 1 5 2 774.36 784.29 9.34 o 2 5 2 2512.59 2495.62 19.09 o 3 5 2 2.20 0.00 1.57 o 4 5 2 985.30 852.78 13.44 o 5 5 2 0.13 0.58 0.66 o 6 5 2 188.92 158.33 5.04 o 7 5 2 1.11 0.31 0.86 o 8 5 2 22.94 24.11 1.06 o -8 6 2 26.40 29.77 1.07 o -7 6 2 16.18 18.09 1.08 o -6 6 2 276.42 311.99 6.74 o -5 6 2 192.72 225.02 5.66 o -4 6 2 290.57 303.23 8.33 o -3 6 2 211.50 197.57 4.22 o -2 6 2 956.52 1009.15 12.52 o -1 6 2 72.60 85.96 2.50 o 0 6 2 2375.32 2781.20 19.91 o 1 6 2 701.91 627.25 9.22 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