#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/08/2200821.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_2200821_Fobs loop_ _publ_author_name 'Wolf, Wojciech M.' _publ_section_title ; 4'-{[Benzoyl(4-nitrophenylhydrazono)methyl]sulfonyl}acetanilide ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1 _journal_page_last o4 _journal_volume 58 _journal_year 2002 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 94.310 _cell_angle_beta 90.880 _cell_angle_gamma 94.010 _cell_length_a 7.4610 _cell_length_b 11.6630 _cell_length_c 24.6210 _exptl_crystal_F_000 968.00 _reflns_d_resolution_high 1.0049 _[local]_cod_data_source_file bt6090Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CSCON in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 226.41 _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' 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 3.15 20.23 6.13 o 2 0 0 7787.02 7975.83 94.04 o 3 0 0 772.79 698.09 34.52 o 4 0 0 862.52 1138.36 151.97 o 5 0 0 6.31 10.50 21.11 o 6 0 0 164.22 229.31 12.89 o 7 0 0 92.59 74.76 32.91 o -7 1 0 0.06 -17.95 21.90 o -6 1 0 66.51 72.77 42.68 o -5 1 0 255.23 306.50 21.90 o -4 1 0 36.70 42.59 19.10 o -3 1 0 657.39 719.09 18.10 o -2 1 0 44.67 9.87 20.26 o -1 1 0 12310.59 11879.02 277.85 o 0 1 0 5.74 12.62 13.03 o 1 1 0 9976.83 9733.43 498.25 o 2 1 0 563.32 588.00 13.57 o 3 1 0 14.54 -11.40 19.34 o 4 1 0 50.67 40.30 32.60 o 5 1 0 9.69 9.33 19.80 o 6 1 0 337.43 369.19 29.42 o 7 1 0 6.50 -38.19 25.46 o -7 2 0 98.76 99.37 24.24 o -6 2 0 82.66 107.23 13.89 o -5 2 0 74.21 75.71 8.64 o -4 2 0 46.38 74.52 39.67 o -3 2 0 1152.36 1090.76 30.93 o -2 2 0 389.61 350.56 8.81 o -1 2 0 3400.75 2613.08 237.41 o 0 2 0 15072.07 15143.77 429.70 o 1 2 0 1467.49 1143.28 25.36 o 2 2 0 2185.62 2235.47 69.61 o 3 2 0 655.31 609.30 46.96 o 4 2 0 0.20 2.43 19.55 o 5 2 0 138.32 138.25 57.07 o 6 2 0 0.14 8.37 23.62 o 7 2 0 107.78 91.92 34.65 o -7 3 0 0.87 10.61 37.30 o -6 3 0 231.72 229.21 13.20 o -5 3 0 2.50 11.38 22.16 o -4 3 0 10.15 -23.14 23.80 o -3 3 0 185.50 197.01 8.65 o -2 3 0 198.72 166.32 24.27 o -1 3 0 17.24 18.19 8.21 o 0 3 0 192.02 193.58 7.44 o 1 3 0 49.02 3.33 19.26 o 2 3 0 380.57 402.74 9.88 o 3 3 0 129.28 119.43 17.17 o 4 3 0 6.14 -30.74 20.50 o 5 3 0 351.21 361.60 14.39 o 6 3 0 143.55 110.68 15.23 o 7 3 0 2.46 -29.81 40.73 o -7 4 0 47.30 37.26 28.16 o -6 4 0 23.96 18.44 25.24 o -5 4 0 117.63 134.51 20.38 o -4 4 0 8.50 29.80 21.73 o -3 4 0 236.67 321.79 25.12 o -2 4 0 122.16 129.39 12.88 o -1 4 0 1398.58 1213.67 28.03 o 0 4 0 42563.61 53551.38 2333.51 o 1 4 0 735.93 610.39 13.73 o 2 4 0 32.98 42.40 21.04 o 3 4 0 1180.33 1115.51 79.47 o 4 4 0 571.66 582.83 19.14 o 5 4 0 39.18 -8.32 26.42 o 6 4 0 18.26 18.87 26.31 o -6 5 0 6.97 -0.87 26.04 o -5 5 0 515.71 585.33 31.17 o -4 5 0 28.28 25.18 10.23 o -3 5 0 27.62 36.31 21.73 o -2 5 0 267.56 303.20 10.01 o -1 5 0 1220.29 1028.90 23.71 o 0 5 0 188.08 202.37 14.17 o 1 5 0 200.71 126.89 34.35 o 2 5 0 30.18 41.03 20.16 o 3 5 0 257.50 269.98 11.08 o 4 5 0 5.46 6.60 25.73 o 5 5 0 352.35 360.42 19.97 o 6 5 0 33.15 0.06 24.11 o -6 6 0 13.41 -7.31 33.02 o -5 6 0 9.80 10.67 39.66 o -4 6 0 145.02 138.23 10.16 o -3 6 0 796.74 929.84 40.70 o -2 6 0 27.82 48.15 23.30 o -1 6 0 114.60 45.32 23.31 o 0 6 0 270.10 331.17 10.63 o 1 6 0 31.85 -2.97 26.37 o 2 6 0 37.22 -18.05 50.18 o 3 6 0 488.06 498.39 36.97 o 4 6 0 410.98 433.00 36.73 o 5 6 0 3.30 -5.29 23.99 o 6 6 0 10.93 -14.34 20.86 o -6 7 0 158.79 156.22 12.44 o -5 7 0 4.31 -19.95 26.88 o -4 7 0 117.34 129.89 10.62 o -3 7 0 0.61 25.92 17.79 o -2 7 0 11.72 24.66 27.87 o -1 7 0 34.83 49.12 15.87 o 0 7 0 132.19 145.81 43.12 o 1 7 0 84.48 95.76 8.34 o 2 7 0 182.57 206.60 12.23 o 3 7 0 20.92 -4.03 23.73 o 4 7 0 44.69 70.94 27.96 o 5 7 0 27.81 36.45 12.20 o -5 8 0 21.72 22.02 28.09 o -4 8 0 638.45 679.08 81.50 o -3 8 0 39.93 9.13 53.18 o -2 8 0 244.26 225.42 11.52 o -1 8 0 1208.35 1142.47 25.85 o 0 8 0 3497.27 4143.87 160.48 o 1 8 0 2008.83 1725.32 49.17 o 2 8 0 14.40 2.38 31.73 o 3 8 0 111.59 151.66 11.04 o 4 8 0 6.44 19.33 30.52 o -5 9 0 31.11 17.69 25.12 o -4 9 0 1.10 -27.38 27.77 o -3 9 0 34.96 11.94 28.23 o -2 9 0 448.50 464.55 16.71 o -1 9 0 707.57 575.19 27.11 o 0 9 0 31.39 0.00 23.93 o 1 9 0 115.19 40.87 37.98 o 2 9 0 399.12 420.02 17.83 o 3 9 0 45.62 81.41 52.11 o 4 9 0 19.91 -18.22 22.13 o -4 10 0 0.27 -10.60 58.10 o -3 10 0 157.54 179.61 12.70 o -2 10 0 11.27 18.44 36.66 o -1 10 0 354.88 324.04 16.75 o 0 10 0 6.48 2.88 26.58 o 1 10 0 81.93 46.15 64.55 o 2 10 0 199.14 177.91 12.59 o 3 10 0 62.90 34.56 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1714.60 54.18 o 3 -5 1 1.26 0.00 21.87 o 4 -5 1 435.55 496.39 20.20 o 5 -5 1 86.09 15.44 37.75 o 6 -5 1 23.37 26.59 34.30 o -6 -4 1 112.26 108.53 15.87 o -5 -4 1 21.23 54.03 43.31 o -4 -4 1 541.62 543.13 20.64 o -3 -4 1 6.15 31.73 25.30 o -2 -4 1 597.09 692.90 24.98 o -1 -4 1 221.33 269.34 12.03 o 0 -4 1 193.22 218.20 11.17 o 1 -4 1 378.32 462.91 15.92 o 2 -4 1 725.25 771.82 25.87 o 3 -4 1 428.65 461.36 15.91 o 4 -4 1 2389.95 2615.85 85.62 o 5 -4 1 76.78 7.29 38.60 o 6 -4 1 20.85 77.61 41.17 o 7 -4 1 29.32 -7.72 11.58 o -7 -3 1 89.01 120.10 14.16 o -6 -3 1 12.05 33.87 11.15 o -5 -3 1 81.97 63.05 12.01 o -4 -3 1 872.44 907.94 31.03 o -3 -3 1 2100.61 1908.63 62.19 o -2 -3 1 8.65 -5.57 24.01 o -1 -3 1 759.75 618.09 17.72 o 0 -3 1 25472.89 33379.27 272.86 o 1 -3 1 15.79 11.58 26.59 o 2 -3 1 1376.44 1207.94 41.67 o 3 -3 1 3551.62 3462.12 81.76 o 4 -3 1 831.74 805.77 27.15 o 5 -3 1 138.11 142.02 14.16 o 6 -3 1 16.57 -24.87 34.30 o 7 -3 1 286.23 250.31 18.46 o -7 -2 1 1.75 42.45 35.16 o -6 -2 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1 1323.05 1059.53 35.84 o 0 8 1 83.52 89.22 12.87 o 1 8 1 57.83 -26.59 57.47 o 2 8 1 751.92 790.19 26.68 o 3 8 1 11.12 0.00 42.45 o 4 8 1 144.54 151.89 16.30 o -5 9 1 14.66 16.29 34.73 o -4 9 1 100.69 51.05 45.04 o -3 9 1 166.00 24.89 42.91 o -2 9 1 2540.71 2383.22 72.93 o -1 9 1 5.38 -15.01 36.87 o 0 9 1 620.53 742.33 26.24 o 1 9 1 250.50 221.94 18.03 o 2 9 1 673.96 788.92 27.96 o 3 9 1 158.62 160.91 17.16 o 4 9 1 0.23 -16.72 23.58 o -4 10 1 33.61 -33.02 38.59 o -3 10 1 9.90 0.00 29.59 o -2 10 1 712.80 743.43 27.96 o -1 10 1 68.25 42.03 38.60 o 0 10 1 34.86 39.45 12.86 o 1 10 1 1.08 -17.15 31.73 o 2 10 1 610.98 576.22 25.37 o 3 10 1 67.39 82.35 42.03 o -2 11 1 5.29 -8.58 30.01 o -1 11 1 387.42 294.68 21.48 o 0 11 1 846.52 967.34 31.43 o 1 11 1 294.26 216.40 18.89 o -1 -11 2 16.67 33.45 37.73 o 0 -11 2 3.64 -42.45 33.02 o 1 -11 2 59.00 93.50 47.61 o 2 -11 2 97.97 58.77 43.75 o -3 -10 2 0.55 8.15 32.16 o -2 -10 2 6.69 42.88 28.30 o -1 -10 2 594.06 580.48 26.23 o 0 -10 2 453.69 504.47 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