#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219386.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_2219386_Fobs loop_ _publ_author_name 'El-Ghamry, Hoda' 'Issa, Raafat' 'El-Baradie, Kamal' 'Isagai, Keiko' 'Masaoka, Shigeyuki' 'Sakai, Ken' _publ_section_title ; 4-[(3-Formyl-4-hydroxyphenyl)diazenyl]-N-(pyrimidin-2-yl)benzenesulfonamide ; _journal_coeditor_code LH2668 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1673 _journal_page_last o1674 _journal_volume 64 _journal_year 2008 _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 115.996 _cell_angle_gamma 90.000 _cell_length_a 18.5789 _cell_length_b 5.7731 _cell_length_c 17.3716 _exptl_crystal_F_000 792.00 _reflns_d_resolution_high 0.7900 _[local]_cod_data_source_file lh2668Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' d3 in P2(1)/c 7/16/2008 5:34:17 P 014 KENX' _shelx_refln_list_code 4 _shelx_F_calc_maximum 273.51 _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 2 0 0 4082.02 4087.40 39.85 o 3 0 0 56.50 42.89 1.26 o 4 0 0 60.49 59.32 1.09 o 5 0 0 4970.59 5136.42 48.94 o 6 0 0 1674.63 1923.12 15.58 o 7 0 0 0.26 15.45 4.04 o 8 0 0 1832.73 1616.52 13.39 o 9 0 0 468.83 398.78 4.04 o 10 0 0 1409.23 1555.61 13.11 o 11 0 0 5972.61 6044.08 66.84 o 12 0 0 3425.86 3472.07 32.60 o 13 0 0 48.25 65.09 2.72 o 14 0 0 3326.08 3208.34 30.78 o 15 0 0 921.44 878.13 12.19 o 16 0 0 5299.02 5212.36 59.40 o 17 0 0 15.76 26.42 2.94 o 18 0 0 111.18 114.54 6.97 o 19 0 0 94.25 108.69 3.63 o 20 0 0 165.22 171.62 9.91 o 21 0 0 0.72 4.40 1.56 o 1 1 0 19315.54 19239.89 199.67 o 2 1 0 317.03 344.56 2.72 o 3 1 0 314.89 324.07 2.37 o 4 1 0 1473.35 1467.39 10.72 o 5 1 0 739.63 779.46 5.02 o 6 1 0 42.05 48.10 0.68 o 7 1 0 98.62 80.02 0.95 o 8 1 0 291.79 274.50 3.04 o 9 1 0 2480.89 2700.76 15.45 o 10 1 0 2274.29 2220.08 12.92 o 11 1 0 309.65 308.14 2.73 o 12 1 0 427.35 387.56 3.60 o 13 1 0 1023.03 965.04 7.44 o 14 1 0 7.25 8.49 0.86 o 15 1 0 1432.88 1381.05 11.35 o 16 1 0 79.98 67.40 2.12 o 17 1 0 198.17 184.05 2.88 o 18 1 0 23.56 22.07 1.47 o 19 1 0 244.44 233.63 4.04 o 20 1 0 22.64 24.97 1.47 o 0 2 0 284.00 387.78 3.72 o 1 2 0 673.38 556.05 3.76 o 2 2 0 37.71 11.20 0.40 o 3 2 0 2116.03 2424.04 13.90 o 4 2 0 51.59 48.12 0.77 o 5 2 0 28.20 40.45 0.79 o 6 2 0 13.18 12.32 0.55 o 7 2 0 364.61 324.89 2.62 o 8 2 0 1802.68 1838.95 11.58 o 9 2 0 203.87 249.29 2.34 o 10 2 0 92.27 94.01 1.47 o 11 2 0 38.93 42.86 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1335.54 1255.94 11.89 o 11 4 0 178.20 176.29 3.20 o 12 4 0 100.85 96.11 2.46 o 13 4 0 9.21 8.53 1.00 o 14 4 0 28.83 34.45 1.72 o 15 4 0 3.03 2.74 1.01 o 16 4 0 132.09 118.15 2.66 o 17 4 0 364.27 367.16 5.49 o 1 5 0 258.41 226.00 3.32 o 2 5 0 108.84 108.17 2.32 o 3 5 0 4.50 2.20 0.74 o 4 5 0 43.79 37.09 1.56 o 5 5 0 624.75 596.01 6.34 o 6 5 0 40.47 40.89 1.75 o 7 5 0 2381.83 2332.79 18.46 o 8 5 0 69.40 67.86 2.16 o 9 5 0 967.29 963.29 10.12 o 10 5 0 30.16 29.61 1.48 o 11 5 0 120.10 130.17 2.70 o 12 5 0 0.05 -0.80 0.80 o 13 5 0 27.43 21.95 1.35 o 14 5 0 0.01 -0.31 0.91 o 15 5 0 257.50 277.55 4.68 o 0 6 0 46.96 43.82 2.82 o 1 6 0 1.66 1.47 1.10 o 2 6 0 282.68 259.65 4.58 o 3 6 0 133.76 127.27 2.70 o 4 6 0 37.57 40.55 1.82 o 5 6 0 49.18 51.10 1.94 o 6 6 0 0.13 -0.86 0.86 o 7 6 0 0.20 0.41 0.96 o 8 6 0 284.75 308.59 5.27 o 9 6 0 11.24 13.49 1.62 o 10 6 0 85.68 79.03 2.73 o 11 6 0 8.84 9.47 1.54 o 12 6 0 0.93 1.17 1.38 o 1 7 0 47.75 43.56 2.28 o 2 7 0 10.92 10.04 1.69 o 3 7 0 9.94 12.19 1.62 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371.72 337.22 3.56 o 13 1 1 38.45 40.14 1.31 o 14 1 1 935.73 896.35 8.62 o 15 1 1 714.69 692.48 6.63 o 16 1 1 20.45 18.83 1.42 o 17 1 1 7.21 6.79 1.10 o 18 1 1 2.07 1.03 1.27 o 19 1 1 68.79 64.02 3.71 o 20 1 1 14.89 12.13 1.34 o -20 2 1 116.25 128.01 3.39 o -19 2 1 7.98 6.79 1.10 o -18 2 1 0.01 -0.27 0.79 o -17 2 1 62.25 56.96 1.64 o -16 2 1 44.99 40.45 1.70 o -15 2 1 388.17 353.61 3.83 o -14 2 1 0.96 1.25 0.63 o -13 2 1 109.17 94.71 1.75 o -12 2 1 359.81 361.06 3.58 o -11 2 1 145.84 125.98 1.82 o -10 2 1 2630.77 2609.90 16.10 o -9 2 1 871.99 941.88 6.43 o -8 2 1 142.59 164.13 1.65 o -7 2 1 36.27 33.59 0.80 o -6 2 1 219.74 226.80 2.02 o -5 2 1 106.89 82.20 1.16 o -4 2 1 56.89 75.32 0.80 o -3 2 1 55.20 75.29 1.75 o -2 2 1 517.19 503.24 3.25 o -1 2 1 1686.42 1700.72 9.91 o 0 2 1 5390.61 5115.67 32.70 o 1 2 1 5186.78 5188.96 50.65 o 2 2 1 2084.15 2124.95 12.21 o 3 2 1 336.77 345.88 2.82 o 4 2 1 1906.66 1859.04 11.47 o 5 2 1 8.40 9.54 0.45 o 6 2 1 674.12 635.90 4.53 o 7 2 1 142.47 187.79 1.77 o 8 2 1 19.71 24.29 0.73 o 9 2 1 4.52 2.46 0.38 o 10 2 1 31.28 23.87 0.90 o 11 2 1 6.10 5.49 0.63 o 12 2 1 222.51 200.90 2.53 o 13 2 1 240.11 251.03 2.98 o 14 2 1 858.29 786.69 7.27 o 15 2 1 17.31 12.90 0.98 o 16 2 1 208.48 199.40 3.01 o 17 2 1 0.00 0.00 0.66 o 18 2 1 8.20 9.02 1.03 o 19 2 1 0.47 -0.41 1.27 o -19 3 1 3.19 1.08 0.89 o -18 3 1 7.37 10.37 1.17 o -17 3 1 21.50 23.36 1.47 o -16 3 1 530.80 458.30 5.43 o -15 3 1 10.74 7.66 1.03 o -14 3 1 66.26 55.46 1.69 o -13 3 1 18.26 20.72 1.08 o -12 3 1 505.03 482.08 5.17 o -11 3 1 2200.68 2154.05 16.79 o -10 3 1 1580.50 1553.29 12.46 o -9 3 1 12.32 13.73 0.71 o -8 3 1 26.28 19.50 0.73 o -7 3 1 57.63 62.63 1.12 o -6 3 1 184.03 206.47 2.37 o -5 3 1 533.25 546.59 3.78 o -4 3 1 105.38 96.34 1.12 o -3 3 1 0.30 0.16 0.35 o -2 3 1 130.18 130.62 1.37 o -1 3 1 1.25 7.54 0.74 o 0 3 1 8380.42 8823.22 50.41 o 1 3 1 183.29 170.31 1.55 o 2 3 1 308.31 375.60 2.88 o 3 3 1 1734.82 1682.95 11.37 o 4 3 1 35.83 49.64 1.09 o 5 3 1 4.66 5.83 0.55 o 6 3 1 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86.46 87.00 4.92 o 5 7 1 76.13 78.96 3.51 o -21 0 2 260.35 265.06 6.23 o -20 0 2 68.21 88.06 3.63 o -19 0 2 0.03 -1.10 1.10 o -18 0 2 119.75 144.42 5.50 o -17 0 2 2004.63 1950.12 24.13 o -16 0 2 728.51 705.99 10.38 o -15 0 2 665.39 649.58 7.76 o -14 0 2 1181.01 1128.61 11.86 o -13 0 2 228.48 215.89 2.83 o -12 0 2 380.31 378.87 4.04 o -11 0 2 2585.61 2531.09 23.99 o -10 0 2 53.73 52.34 1.10 o -9 0 2 1215.67 1103.03 9.35 o -8 0 2 14713.41 15167.57 124.16 o -7 0 2 2903.03 3222.43 26.58 o -6 0 2 477.84 481.44 4.40 o -5 0 2 4332.54 4603.08 37.86 o -4 0 2 55.56 67.72 1.10 o -3 0 2 2741.56 2710.62 31.14 o -2 0 2 2822.15 2622.05 35.97 o -1 0 2 1059.51 1325.73 12.98 o 0 0 2 9594.62 10160.74 107.30 o 1 0 2 1913.02 1988.32 24.68 o 2 0 2 2832.80 3323.84 47.98 o 3 0 2 18589.63 19161.48 195.99 o 4 0 2 4605.26 4666.68 55.82 o 5 0 2 2649.77 2661.11 30.85 o 6 0 2 5605.43 5439.33 43.84 o 7 0 2 424.74 529.47 5.04 o 8 0 2 764.54 734.59 6.68 o 9 0 2 2.41 0.92 0.37 o 10 0 2 613.08 663.07 7.48 o 11 0 2 4271.39 4239.50 39.66 o 12 0 2 2.01 3.05 1.07 o 13 0 2 1899.40 1820.13 18.50 o 14 0 2 940.30 954.36 13.23 o 15 0 2 1065.13 1046.87 14.53 o 16 0 2 129.09 122.22 3.63 o 17 0 2 258.26 254.02 5.71 o 18 0 2 0.59 -1.04 1.04 o 19 0 2 340.54 330.09 6.99 o 20 0 2 146.42 146.83 4.67 o -21 1 2 339.81 366.80 5.22 o -20 1 2 11.06 10.78 1.10 o -19 1 2 366.49 362.73 5.98 o -18 1 2 11.53 17.62 1.25 o -17 1 2 37.44 45.19 1.48 o -16 1 2 533.36 503.91 5.11 o -15 1 2 619.53 594.00 5.19 o -14 1 2 173.83 155.35 2.10 o -13 1 2 558.55 530.07 4.59 o -12 1 2 519.06 475.82 3.87 o -11 1 2 968.13 1006.98 6.32 o -10 1 2 754.17 686.75 4.46 o -9 1 2 7469.64 7904.90 64.98 o -8 1 2 223.28 146.80 1.30 o -7 1 2 4314.93 4043.75 33.33 o -6 1 2 323.56 319.92 2.23 o -5 1 2 2045.33 2088.60 16.68 o -4 1 2 3447.02 3710.83 23.00 o -3 1 2 1457.66 1395.13 8.59 o -2 1 2 1.41 3.44 0.28 o -1 1 2 1155.10 1090.91 6.85 o 0 1 2 7526.90 7447.65 43.53 o 1 1 2 16995.56 17686.19 125.20 o 2 1 2 15246.40 15803.25 103.36 o 3 1 2 753.41 820.31 4.89 o 4 1 2 1246.91 1173.74 8.08 o 5 1 2 182.41 204.50 2.15 o 6 1 2 45.15 84.11 1.11 o 7 1 2 3865.20 3956.78 23.94 o 8 1 2 122.19 115.63 1.70 o 9 1 2 1106.55 1099.76 7.98 o 10 1 2 867.15 829.72 5.89 o 11 1 2 3.32 3.59 0.60 o 12 1 2 1260.44 1225.30 10.04 o 13 1 2 140.21 138.73 2.30 o 14 1 2 86.17 90.85 1.97 o 15 1 2 372.30 354.25 4.27 o 16 1 2 274.98 260.04 3.54 o 17 1 2 164.19 163.59 3.30 o 18 1 2 486.98 489.94 6.24 o 19 1 2 10.15 12.50 1.25 o -21 2 2 68.38 75.84 2.80 o -20 2 2 106.54 103.27 2.65 o -19 2 2 2.81 2.13 0.97 o -18 2 2 619.39 603.62 7.06 o -17 2 2 52.17 47.97 1.83 o -16 2 2 29.91 33.78 1.24 o -15 2 2 320.31 303.83 3.28 o -14 2 2 3.54 3.42 0.60 o -13 2 2 6.48 4.32 0.61 o -12 2 2 603.49 581.20 4.97 o -11 2 2 195.68 197.57 2.24 o -10 2 2 330.24 305.41 2.72 o -9 2 2 1157.81 1139.76 7.59 o -8 2 2 1.81 2.59 0.33 o -7 2 2 1482.72 1462.01 9.29 o -6 2 2 748.88 667.86 4.58 o -5 2 2 233.12 237.78 2.23 o -4 2 2 460.77 395.92 2.87 o -3 2 2 1650.39 1573.26 10.63 o -2 2 2 694.71 769.93 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