#------------------------------------------------------------------------------ #$Date: 2009-05-13 10:52:48 +0300 (Wed, 13 May 2009) $ #$Revision: 717 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2221401.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_2221401_Fobs loop_ _publ_author_name 'Oliveira, Kely Navakoski de' 'Nunes, Ricardo Jos\'e' 'Foro, Sabine' _publ_section_title ; N'-(4-Bromobenzylidene)quinoline-8-sulfonohydrazide ; _journal_coeditor_code IM2087 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o779 _journal_volume 65 _journal_year 2009 _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 117.860 _cell_angle_gamma 90.000 _cell_length_a 32.1490 _cell_length_b 7.0110 _cell_length_c 16.5890 _exptl_crystal_F_000 1568.00 _reflns_d_resolution_high 0.8381 _[local]_cod_data_source_file im2087Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1117 (K135) C2/C' _shelx_refln_list_code 4 _shelx_F_calc_maximum 608.14 _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 13244.18 9333.98 32.51 o 4 0 0 3072.35 2222.43 17.59 o 6 0 0 11049.57 10428.79 49.58 o 8 0 0 94973.13 93439.24 423.35 o 10 0 0 37.27 1.94 3.93 o 12 0 0 9377.14 8536.42 99.30 o 14 0 0 33343.39 30395.77 197.46 o 16 0 0 47135.70 50431.18 473.61 o 18 0 0 9076.99 8147.62 66.05 o 20 0 0 7162.77 6696.40 64.25 o 22 0 0 2754.44 2572.42 40.43 o 24 0 0 246.08 362.93 7.77 o 26 0 0 747.63 676.15 14.43 o 28 0 0 3448.26 3422.79 68.75 o 30 0 0 1274.80 1339.40 27.78 o 32 0 0 19.12 11.00 2.59 o 1 1 0 40924.27 46329.42 1824.00 o 3 1 0 122777.27 126309.38 10858.88 o 5 1 0 19281.41 17480.65 1427.75 o 7 1 0 70942.10 74450.63 3276.93 o 9 1 0 1773.66 2143.97 29.91 o 11 1 0 4.13 41.46 20.15 o 13 1 0 40058.18 39786.30 1474.92 o 15 1 0 8409.96 9070.62 433.41 o 17 1 0 452.33 382.12 20.16 o 19 1 0 63.50 191.97 4.77 o 21 1 0 21522.04 21325.23 720.41 o 23 1 0 38.80 36.84 19.89 o 25 1 0 1.00 5.23 4.33 o 27 1 0 2479.57 2444.33 40.42 o 29 1 0 798.20 999.28 21.84 o 31 1 0 20.66 23.14 2.96 o 33 1 0 6.97 3.53 4.99 o 0 2 0 7977.68 8073.94 61.06 o 2 2 0 9562.65 12244.83 383.99 o 4 2 0 4337.22 4905.75 434.62 o 6 2 0 10587.37 11189.99 635.78 o 8 2 0 136.60 96.35 40.57 o 10 2 0 2526.75 3298.06 476.43 o 12 2 0 802.59 1090.48 81.20 o 14 2 0 3197.64 3505.81 215.81 o 16 2 0 893.30 920.99 66.79 o 18 2 0 3977.18 4060.52 119.49 o 20 2 0 296.47 277.79 20.94 o 22 2 0 1233.55 1242.35 26.98 o 24 2 0 50.26 43.78 4.44 o 26 2 0 1260.20 1446.20 46.11 o 28 2 0 99.46 68.70 12.82 o 30 2 0 1.06 4.57 8.90 o 32 2 0 9.43 15.11 4.97 o 1 3 0 7831.23 10042.03 117.60 o 3 3 0 7938.83 10257.20 493.60 o 5 3 0 297.84 377.24 22.51 o 7 3 0 13195.94 15218.84 852.04 o 9 3 0 480.51 422.45 52.11 o 11 3 0 284.72 272.45 32.98 o 13 3 0 18.19 56.39 3.93 o 15 3 0 7261.21 7671.39 742.44 o 17 3 0 199.74 162.44 6.02 o 19 3 0 16.29 30.40 4.97 o 21 3 0 492.02 474.91 19.11 o 23 3 0 3158.24 3157.81 67.43 o 25 3 0 1065.48 1060.70 45.31 o 27 3 0 17.48 20.02 6.80 o 29 3 0 297.72 268.27 12.83 o 31 3 0 760.49 693.27 25.14 o 0 4 0 11859.34 14328.40 126.03 o 2 4 0 9954.76 12072.09 568.95 o 4 4 0 5247.32 5949.71 190.17 o 6 4 0 5945.92 6601.78 401.60 o 8 4 0 2681.99 2592.18 111.76 o 10 4 0 1478.51 1643.17 158.02 o 12 4 0 2071.06 2712.87 409.77 o 14 4 0 6855.07 7722.03 1137.76 o 16 4 0 6195.09 6478.42 820.59 o 18 4 0 611.37 741.53 61.27 o 20 4 0 3270.71 3579.71 273.66 o 22 4 0 563.45 533.36 46.08 o 24 4 0 1292.02 1118.93 83.31 o 26 4 0 467.76 571.63 25.13 o 28 4 0 944.58 1013.00 30.38 o 1 5 0 4231.93 4730.24 58.56 o 3 5 0 720.80 837.11 17.59 o 5 5 0 2492.94 2733.60 217.67 o 7 5 0 1894.34 1886.41 141.02 o 9 5 0 7710.35 7179.40 455.85 o 11 5 0 3150.42 3830.23 616.57 o 13 5 0 2599.11 3055.82 544.68 o 15 5 0 674.03 757.21 142.71 o 17 5 0 897.17 814.72 125.18 o 19 5 0 1719.07 2120.00 211.49 o 21 5 0 1746.17 1827.95 127.89 o 23 5 0 107.41 89.57 3.93 o 25 5 0 20.52 53.51 3.13 o 27 5 0 212.53 272.60 14.66 o 0 6 0 490.23 522.57 13.61 o 2 6 0 493.67 615.98 12.15 o 4 6 0 1.25 14.14 6.60 o 6 6 0 4214.07 4340.42 392.02 o 8 6 0 374.12 422.87 9.06 o 10 6 0 75.59 90.16 19.89 o 12 6 0 301.14 374.86 70.68 o 14 6 0 205.19 286.14 50.26 o 16 6 0 14.96 13.48 4.53 o 18 6 0 469.47 502.44 57.86 o 20 6 0 4.50 3.52 7.37 o 22 6 0 239.13 242.76 18.06 o 1 7 0 62.02 32.66 9.68 o 3 7 0 68.47 71.23 5.73 o 5 7 0 380.06 350.72 28.27 o 7 7 0 2.76 -7.83 20.15 o 9 7 0 81.46 85.93 4.77 o 11 7 0 19.90 26.63 6.54 o 13 7 0 64.31 93.97 19.37 o 15 7 0 137.74 114.45 20.15 o 17 7 0 123.73 93.87 3.39 o 0 8 0 196.95 183.23 8.38 o 2 8 0 518.97 335.19 31.16 o 4 8 0 111.18 69.99 13.09 o 6 8 0 107.77 90.97 8.38 o 8 8 0 8.33 5.23 5.92 o -33 1 1 89.03 89.90 3.40 o -31 1 1 923.50 837.85 17.45 o -29 1 1 1622.54 1431.31 28.65 o -27 1 1 450.80 462.91 9.95 o -25 1 1 449.15 488.65 10.55 o -23 1 1 7553.83 7034.46 204.85 o -21 1 1 4952.76 4336.63 51.45 o -19 1 1 1551.47 1649.01 29.79 o -17 1 1 7466.73 7527.49 399.35 o -15 1 1 607.36 1120.65 58.14 o -13 1 1 77.25 83.80 26.70 o -11 1 1 157.63 155.14 5.24 o -9 1 1 81175.83 81936.60 1984.40 o -7 1 1 881.34 528.03 35.13 o -5 1 1 11180.39 12367.07 341.82 o -3 1 1 8472.19 9395.18 288.36 o -1 1 1 28502.39 35879.38 228.19 o 1 1 1 13881.83 14506.92 47.18 o 3 1 1 4160.68 4121.48 110.78 o 5 1 1 5279.91 4774.19 31.42 o 7 1 1 25278.40 23539.26 425.70 o 9 1 1 1084.67 817.25 16.86 o 11 1 1 20329.15 20163.27 449.01 o 13 1 1 13460.71 14773.66 272.37 o 15 1 1 108.15 77.01 3.33 o 17 1 1 398.74 274.61 8.90 o 19 1 1 3556.39 3433.49 45.85 o 21 1 1 1217.93 1350.19 26.67 o 23 1 1 1152.38 1253.96 25.74 o 25 1 1 334.61 261.10 6.10 o 27 1 1 385.87 416.77 8.89 o 29 1 1 34.22 40.12 3.66 o 31 1 1 19.48 27.58 3.14 o -32 2 1 1282.02 1216.40 23.34 o -30 2 1 844.57 815.88 44.52 o -28 2 1 1883.52 1658.01 33.17 o -26 2 1 586.40 624.36 33.51 o -24 2 1 13513.08 13131.70 439.30 o -22 2 1 1352.65 1381.21 40.09 o -20 2 1 1656.13 1564.73 31.11 o -18 2 1 3377.04 3402.22 76.65 o -16 2 1 23085.49 24284.70 1730.92 o -14 2 1 707.25 561.39 58.93 o -12 2 1 7349.30 8351.08 577.59 o -10 2 1 14343.91 13922.91 383.52 o -8 2 1 42225.55 45103.48 2468.93 o -6 2 1 63.39 128.73 2.89 o -4 2 1 1654.49 1560.83 17.85 o -2 2 1 98784.58 126333.57 1799.33 o 0 2 1 3371.83 3815.84 68.19 o 2 2 1 4388.48 4696.13 29.93 o 4 2 1 21847.97 23750.06 205.25 o 6 2 1 16022.12 16120.33 78.11 o 8 2 1 23.99 53.71 2.96 o 10 2 1 2443.73 2177.03 101.82 o 12 2 1 13662.84 14110.90 777.56 o 14 2 1 9326.10 9880.23 555.51 o 16 2 1 2296.47 2219.92 129.02 o 18 2 1 3883.99 3795.97 174.87 o 20 2 1 7307.05 7467.60 161.64 o 22 2 1 2.58 -3.29 5.76 o 24 2 1 36.12 39.82 7.59 o 26 2 1 72.77 104.05 4.81 o 28 2 1 1049.33 980.22 28.03 o 30 2 1 127.47 119.98 4.71 o -31 3 1 751.93 779.90 31.43 o -29 3 1 1468.24 1515.18 28.90 o -27 3 1 0.11 -0.39 3.97 o -25 3 1 24.63 54.37 8.90 o -23 3 1 9229.95 9755.16 378.52 o -21 3 1 52.08 76.25 7.07 o -19 3 1 2446.53 2318.74 266.69 o -17 3 1 1028.74 923.44 68.89 o -15 3 1 19740.19 22012.63 1827.54 o -13 3 1 73.00 108.89 21.72 o -11 3 1 8525.45 8598.64 328.34 o -9 3 1 7955.47 7778.26 331.49 o -7 3 1 15627.70 16915.62 877.46 o -5 3 1 7009.14 7498.48 443.32 o -3 3 1 15797.93 17422.58 1032.55 o -1 3 1 8606.51 9250.47 56.94 o 1 3 1 5405.75 6453.51 44.52 o 3 3 1 8677.83 9253.07 211.52 o 5 3 1 1916.42 1750.16 26.89 o 7 3 1 7405.15 7252.29 288.05 o 9 3 1 1969.92 2443.51 233.91 o 11 3 1 6338.07 6326.92 805.38 o 13 3 1 290.55 262.75 48.95 o 15 3 1 246.45 211.99 23.82 o 17 3 1 1732.65 2001.77 84.39 o 19 3 1 5707.27 6059.01 387.51 o 21 3 1 841.97 940.48 79.61 o 23 3 1 661.61 583.13 27.49 o 25 3 1 1899.42 2130.73 115.85 o 27 3 1 429.46 504.60 10.55 o 29 3 1 85.65 105.06 3.65 o -30 4 1 9.43 18.65 4.19 o -28 4 1 1032.48 1171.03 22.73 o -26 4 1 72.99 89.24 4.24 o -24 4 1 259.68 236.87 12.30 o -22 4 1 11.49 30.35 6.54 o -20 4 1 4243.97 4733.74 453.21 o -18 4 1 11381.42 12535.62 1651.73 o -16 4 1 52.61 95.32 23.03 o -14 4 1 936.77 1024.85 127.29 o -12 4 1 3326.63 3406.55 236.48 o -10 4 1 1759.77 1865.93 55.05 o -8 4 1 933.01 944.88 34.84 o -6 4 1 1122.76 1278.94 123.13 o -4 4 1 556.42 701.54 47.66 o -2 4 1 13987.03 15580.34 1468.09 o 0 4 1 1788.59 2096.07 43.00 o 2 4 1 744.16 788.75 16.28 o 4 4 1 5.35 15.08 3.27 o 6 4 1 1211.88 1302.25 65.76 o 8 4 1 505.14 730.62 77.50 o 10 4 1 426.87 583.71 99.75 o 12 4 1 1.99 4.83 9.81 o 14 4 1 217.22 211.14 52.87 o 16 4 1 3316.90 3813.52 489.64 o 18 4 1 971.03 973.54 77.79 o 20 4 1 98.90 125.15 12.04 o 22 4 1 7.10 12.69 3.65 o 24 4 1 2319.45 2394.45 100.69 o 26 4 1 51.13 29.63 3.27 o 28 4 1 6.21 9.68 2.59 o -27 5 1 0.02 6.31 5.89 o -25 5 1 1217.36 1139.95 22.56 o -23 5 1 31.97 44.42 3.87 o -21 5 1 949.64 1009.07 52.38 o -19 5 1 616.96 500.44 87.45 o -17 5 1 1494.31 1567.42 252.58 o -15 5 1 7292.16 7777.34 1147.04 o -13 5 1 829.22 976.35 49.76 o -11 5 1 951.46 817.14 37.19 o -9 5 1 5898.10 5659.30 446.52 o -7 5 1 267.33 314.81 20.94 o -5 5 1 2344.74 2753.58 217.91 o -3 5 1 4066.77 4015.95 625.01 o -1 5 1 276.29 237.87 39.53 o 1 5 1 3579.71 4115.47 283.24 o 3 5 1 6089.28 7130.21 198.07 o 5 5 1 2498.07 2690.04 51.08 o 7 5 1 1481.03 1551.81 205.17 o 9 5 1 579.06 714.37 181.71 o 11 5 1 215.54 276.71 31.15 o 13 5 1 1352.38 1463.80 179.72 o 15 5 1 64.74 37.04 4.44 o 17 5 1 815.64 907.80 122.03 o 19 5 1 420.07 472.78 61.00 o 21 5 1 2369.04 2244.35 120.62 o 23 5 1 87.87 118.10 6.80 o 25 5 1 11.20 5.62 8.64 o -24 6 1 238.30 176.08 5.76 o -22 6 1 469.98 560.33 49.48 o -20 6 1 107.66 68.10 4.02 o -18 6 1 10.42 5.53 3.57 o -16 6 1 1673.34 1684.88 263.11 o -14 6 1 43.46 35.62 8.64 o -12 6 1 998.42 818.27 18.33 o -10 6 1 172.91 111.34 6.28 o -8 6 1 2443.77 2489.29 177.78 o -6 6 1 665.81 652.34 56.30 o -4 6 1 2462.19 2411.87 383.10 o -2 6 1 576.04 551.78 75.93 o 0 6 1 8346.79 8345.12 1075.30 o 2 6 1 2906.72 2980.08 233.72 o 4 6 1 962.96 963.61 40.60 o 6 6 1 1897.20 2337.62 48.37 o 8 6 1 5583.18 6049.04 1161.79 o 10 6 1 694.32 896.91 257.14 o 12 6 1 1227.91 1233.29 260.65 o 14 6 1 129.98 181.24 27.48 o 16 6 1 621.72 538.35 64.41 o 18 6 1 1806.76 1840.61 187.15 o 20 6 1 108.75 112.66 9.95 o 22 6 1 18.97 4.49 2.92 o -19 7 1 18.40 27.68 2.88 o -17 7 1 621.11 671.75 94.79 o -15 7 1 0.62 5.30 8.13 o -13 7 1 955.09 825.31 70.98 o -11 7 1 621.35 484.91 34.83 o -9 7 1 500.13 444.39 18.07 o -7 7 1 11.47 5.67 8.69 o -5 7 1 110.29 83.29 11.78 o -3 7 1 976.03 863.33 137.50 o -1 7 1 45.20 32.95 20.41 o 1 7 1 15.97 32.96 18.32 o 3 7 1 55.57 46.76 5.14 o 5 7 1 2343.80 1928.31 161.78 o 7 7 1 10.98 0.00 12.56 o 9 7 1 335.95 391.33 98.69 o 11 7 1 73.64 70.16 14.66 o 13 7 1 353.77 401.86 85.61 o 15 7 1 21.43 10.49 4.51 o 17 7 1 55.68 69.95 3.50 o -10 8 1 2.86 7.22 4.71 o -8 8 1 43.68 6.22 6.26 o -6 8 1 146.12 82.40 13.09 o -4 8 1 154.44 125.06 34.03 o -2 8 1 41.00 14.62 10.47 o 0 8 1 47.47 52.63 4.19 o 2 8 1 123.51 99.89 4.62 o 4 8 1 132.72 109.31 6.28 o 6 8 1 8.60 15.56 4.45 o 8 8 1 42.38 28.54 7.59 o -34 0 2 688.99 733.42 15.74 o -32 0 2 914.76 841.94 19.25 o -30 0 2 1928.56 1758.88 33.35 o -28 0 2 2310.36 2478.73 40.79 o -26 0 2 4767.89 4532.32 55.35 o -24 0 2 584.43 501.42 10.51 o -22 0 2 22.84 92.89 17.27 o -20 0 2 25519.67 25855.03 691.35 o -18 0 2 1558.22 1095.60 22.97 o -16 0 2 18192.26 17043.82 331.07 o -14 0 2 6343.26 6578.78 142.67 o -12 0 2 33518.69 27991.62 1370.82 o -10 0 2 24452.56 22476.82 793.74 o -8 0 2 7984.36 8347.17 283.57 o -6 0 2 10581.76 9355.78 200.99 o -4 0 2 56085.38 52046.44 1212.61 o -2 0 2 1199.92 1203.40 8.56 o 0 0 2 6001.95 4694.60 66.88 o 2 0 2 151.86 364.65 26.97 o 4 0 2 52386.64 46008.27 1207.44 o 6 0 2 16757.36 12207.81 384.71 o 8 0 2 9912.83 8289.98 270.47 o 10 0 2 8916.62 7051.95 325.19 o 12 0 2 13041.27 14215.75 410.62 o 14 0 2 17493.65 16838.79 172.24 o 16 0 2 112.53 75.64 3.70 o 18 0 2 15399.77 15894.92 253.47 o 20 0 2 236.68 380.82 10.21 o 22 0 2 2071.22 1856.00 45.61 o 24 0 2 365.50 410.22 11.26 o 26 0 2 3095.32 3088.84 44.89 o 28 0 2 879.84 869.44 18.79 o 30 0 2 902.74 946.74 18.51 o -35 1 2 29.80 28.82 2.88 o -33 1 2 1638.75 1709.33 36.17 o -31 1 2 722.06 644.93 14.01 o -29 1 2 6.76 7.80 4.41 o -27 1 2 90.06 114.48 8.90 o -25 1 2 5524.42 5321.23 60.40 o -23 1 2 184.75 302.38 20.42 o -21 1 2 2207.69 2109.51 108.29 o -19 1 2 1735.35 1699.23 88.07 o -17 1 2 23337.85 22246.54 923.36 o -15 1 2 12249.68 13410.37 355.91 o -13 1 2 270.45 473.13 64.14 o -11 1 2 3004.69 2489.20 314.86 o -9 1 2 77707.96 75015.02 1490.46 o -7 1 2 100228.65 102982.35 2854.13 o -5 1 2 205.24 149.19 5.50 o -3 1 2 105.88 59.76 2.09 o -1 1 2 6593.27 7278.87 51.94 o 1 1 2 38451.45 38576.58 479.30 o 3 1 2 3846.08 4063.27 24.98 o 5 1 2 31614.30 29317.99 979.01 o 7 1 2 2095.78 1565.80 64.05 o 9 1 2 17584.55 13976.38 491.61 o 11 1 2 2426.80 2351.78 42.25 o 13 1 2 824.55 936.02 97.18 o 15 1 2 492.69 354.90 7.41 o 17 1 2 9559.26 9768.22 221.92 o 19 1 2 115.33 73.83 4.24 o 21 1 2 1356.09 1369.24 27.59 o 23 1 2 2169.55 2089.59 38.54 o 25 1 2 935.53 969.37 20.37 o 27 1 2 350.10 376.38 9.42 o 29 1 2 5.93 14.94 8.90 o 31 1 2 859.23 844.99 33.00 o -34 2 2 66.95 78.85 3.33 o -32 2 2 8.58 26.84 4.19 o -30 2 2 1297.98 1308.01 26.18 o -28 2 2 50.12 62.64 4.07 o -26 2 2 187.23 225.04 5.73 o -24 2 2 165.10 121.00 11.78 o -22 2 2 3167.70 3301.37 177.37 o -20 2 2 4469.15 4465.17 364.11 o -18 2 2 3802.28 4325.27 418.33 o -16 2 2 7982.91 8549.00 388.73 o -14 2 2 8.17 44.88 3.13 o -12 2 2 1855.77 1537.59 167.85 o -10 2 2 4564.71 5518.51 424.05 o -8 2 2 4528.96 4967.69 97.71 o -6 2 2 2693.17 3827.02 146.90 o -4 2 2 10902.81 11650.91 149.15 o -2 2 2 873.66 945.37 12.41 o 0 2 2 220.86 202.91 4.44 o 2 2 2 4615.51 4618.92 30.13 o 4 2 2 2193.90 1754.30 20.38 o 6 2 2 392.99 396.92 19.38 o 8 2 2 2390.10 2477.69 76.37 o 10 2 2 1534.99 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