#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/78/2207884.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_2207884_Fobs loop_ _publ_author_name 'Yang, Song' 'Zhang, Shu-Ping' 'Wu, Ying-Ying' 'Shao, Si-Chang' _publ_section_title ; 2-Methoxybenzaldehyde isonicotinoylhydrazone ; _journal_coeditor_code SJ6168 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o28 _journal_page_last o30 _journal_volume 62 _journal_year 2006 _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 95.404 _cell_angle_gamma 90.000 _cell_length_a 9.7661 _cell_length_b 15.9349 _cell_length_c 17.4277 _exptl_crystal_F_000 1072.00 _reflns_d_resolution_high 0.8413 _[local]_cod_data_source_file sj6168Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bb5047p in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 346.85 _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 8818.23 8909.10 222.19 o 2 0 0 107.27 83.25 12.45 o 3 0 0 351.74 394.97 22.46 o 4 0 0 1707.78 1702.55 50.48 o 5 0 0 281.82 337.68 31.40 o 6 0 0 254.73 355.00 35.91 o 7 0 0 38.06 37.39 13.45 o 8 0 0 6.69 13.39 17.71 o 9 0 0 525.90 461.88 149.31 o 10 0 0 49.27 111.80 51.79 o 11 0 0 53.23 99.68 61.66 o 1 1 0 556.11 461.19 11.12 o 2 1 0 570.29 571.95 15.87 o 3 1 0 2593.16 2449.82 42.03 o 4 1 0 139.41 162.77 14.78 o 5 1 0 2.52 21.42 7.30 o 6 1 0 147.84 218.84 19.97 o 7 1 0 346.49 367.93 25.41 o 8 1 0 617.61 565.09 37.15 o 9 1 0 11.65 43.01 18.90 o 10 1 0 46.02 81.27 31.58 o 11 1 0 3.52 37.80 22.22 o 0 2 0 56.90 66.75 10.81 o 1 2 0 29771.85 30464.35 208.40 o 2 2 0 5416.46 5610.65 80.70 o 3 2 0 0.82 5.67 5.00 o 4 2 0 912.43 748.11 23.26 o 5 2 0 516.85 509.50 24.45 o 6 2 0 170.26 238.22 21.30 o 7 2 0 46.99 74.26 15.53 o 8 2 0 5.02 33.84 12.11 o 9 2 0 334.73 356.07 40.20 o 10 2 0 13.93 42.68 24.49 o 11 2 0 8.74 65.51 24.85 o 1 3 0 843.40 960.99 36.46 o 2 3 0 1571.28 1532.80 47.39 o 3 3 0 388.54 370.57 14.49 o 4 3 0 127.90 139.04 13.65 o 5 3 0 1175.77 1213.29 40.00 o 6 3 0 243.07 219.97 20.20 o 7 3 0 46.10 90.64 16.80 o 8 3 0 20.81 41.82 12.58 o 9 3 0 25.42 59.54 17.66 o 10 3 0 15.34 36.22 21.10 o 11 3 0 9.95 98.65 55.49 o 0 4 0 3020.91 2360.04 125.37 o 1 4 0 1729.08 1516.12 27.84 o 2 4 0 1879.18 1630.30 56.30 o 3 4 0 95.66 152.60 19.81 o 4 4 0 1109.31 1162.93 28.20 o 5 4 0 964.61 957.08 28.86 o 6 4 0 116.40 133.15 19.92 o 7 4 0 1.27 32.96 11.09 o 8 4 0 363.15 306.18 31.11 o 9 4 0 33.89 67.43 26.12 o 10 4 0 8.02 32.88 32.27 o 11 4 0 19.29 21.17 35.35 o 1 5 0 27.18 17.29 9.64 o 2 5 0 11.47 23.69 9.23 o 3 5 0 198.80 224.55 24.56 o 4 5 0 5364.31 5396.90 92.84 o 5 5 0 462.63 519.39 28.16 o 6 5 0 239.72 252.85 26.15 o 7 5 0 101.69 156.05 22.43 o 8 5 0 25.36 37.69 16.11 o 9 5 0 203.70 193.75 36.95 o 10 5 0 19.70 53.32 28.73 o 11 5 0 15.19 73.58 46.45 o 0 6 0 397.34 436.86 29.91 o 1 6 0 16.54 42.69 7.97 o 2 6 0 1977.18 1918.65 38.18 o 3 6 0 966.29 901.57 38.55 o 4 6 0 290.10 348.33 32.71 o 5 6 0 339.10 317.68 33.16 o 6 6 0 104.86 133.73 25.02 o 7 6 0 63.35 90.28 22.57 o 8 6 0 0.03 17.81 17.28 o 9 6 0 17.38 49.96 21.43 o 10 6 0 1.01 27.27 16.75 o 1 7 0 36.14 57.32 10.30 o 2 7 0 1834.05 1666.93 37.42 o 3 7 0 355.67 383.46 39.54 o 4 7 0 42.91 82.81 18.81 o 5 7 0 178.37 170.72 27.82 o 6 7 0 489.70 498.85 44.56 o 7 7 0 4.63 20.21 14.11 o 8 7 0 51.92 90.58 29.39 o 9 7 0 0.08 45.19 22.90 o 10 7 0 23.26 36.50 41.11 o 0 8 0 17.76 22.93 28.46 o 1 8 0 975.09 886.87 31.82 o 2 8 0 13.20 9.04 10.22 o 3 8 0 216.11 174.95 25.59 o 4 8 0 291.25 297.47 33.16 o 5 8 0 540.18 447.18 41.86 o 6 8 0 21.78 36.56 16.45 o 7 8 0 14.68 33.57 14.44 o 8 8 0 17.92 47.11 22.21 o 9 8 0 8.81 27.13 21.26 o 10 8 0 22.84 88.28 24.88 o 1 9 0 1481.91 1575.81 45.49 o 2 9 0 10.79 20.11 12.26 o 3 9 0 198.41 163.29 31.86 o 4 9 0 8.28 31.70 14.30 o 5 9 0 94.24 107.13 25.24 o 6 9 0 224.29 210.50 34.08 o 7 9 0 0.83 14.92 11.64 o 8 9 0 186.14 187.10 40.21 o 9 9 0 31.90 75.39 27.64 o 10 9 0 14.56 68.38 30.24 o 0 10 0 119.40 149.76 40.08 o 1 10 0 26.01 50.57 16.96 o 2 10 0 27.83 48.70 26.25 o 3 10 0 25.21 30.31 15.70 o 4 10 0 0.06 31.13 17.64 o 5 10 0 510.79 490.72 46.81 o 6 10 0 71.34 80.28 22.43 o 7 10 0 3.06 28.36 20.38 o 8 10 0 16.68 49.34 23.99 o 9 10 0 37.35 80.15 28.23 o 1 11 0 94.37 107.38 24.32 o 2 11 0 9.37 46.06 22.19 o 3 11 0 301.40 275.02 40.99 o 4 11 0 15.71 34.56 18.76 o 5 11 0 161.35 158.93 31.05 o 6 11 0 41.42 68.25 20.95 o 7 11 0 94.58 99.72 28.88 o 8 11 0 8.75 46.06 21.15 o 9 11 0 17.64 78.17 30.36 o 0 12 0 469.51 422.96 95.98 o 1 12 0 17.94 49.22 27.90 o 2 12 0 4.66 54.47 21.51 o 3 12 0 833.96 712.56 57.45 o 4 12 0 10.64 35.45 20.62 o 5 12 0 27.00 51.38 18.76 o 6 12 0 23.35 23.73 19.16 o 7 12 0 3.94 52.45 34.74 o 8 12 0 0.38 37.80 27.61 o 1 13 0 231.63 204.63 52.13 o 2 13 0 42.81 35.85 26.42 o 3 13 0 193.51 226.58 41.80 o 4 13 0 583.87 504.53 58.65 o 5 13 0 33.50 81.34 28.47 o 6 13 0 6.59 51.84 18.18 o 7 13 0 57.12 91.71 34.29 o 8 13 0 18.09 87.77 41.00 o 0 14 0 139.53 139.34 60.42 o 1 14 0 8.16 45.27 31.55 o 2 14 0 34.16 35.02 25.88 o 3 14 0 352.88 356.48 70.16 o 4 14 0 61.50 92.94 59.06 o 5 14 0 2.06 36.54 39.08 o 6 14 0 79.16 98.19 25.35 o 7 14 0 21.84 41.29 36.27 o 1 15 0 50.57 43.84 27.13 o 2 15 0 0.04 12.51 20.29 o 3 15 0 14.86 50.31 30.02 o 4 15 0 0.00 29.99 21.67 o 5 15 0 230.26 164.36 45.68 o 6 15 0 3.91 26.60 68.44 o 7 15 0 2.16 82.82 32.39 o 0 16 0 95.61 99.27 60.22 o 1 16 0 265.85 175.82 49.15 o 2 16 0 211.68 176.88 52.55 o 3 16 0 3.07 31.54 23.55 o 4 16 0 44.64 46.16 26.11 o 5 16 0 43.67 57.01 28.37 o 6 16 0 11.19 77.28 43.98 o 1 17 0 131.66 94.04 61.55 o 2 17 0 55.76 64.67 31.28 o 3 17 0 63.18 25.98 27.87 o 4 17 0 32.25 62.16 45.83 o 5 17 0 0.05 14.65 24.21 o 0 18 0 15.50 58.16 43.78 o 1 18 0 0.49 37.55 24.92 o 2 18 0 0.60 27.20 26.07 o 3 18 0 1.10 46.00 26.22 o -11 1 1 134.27 195.89 48.35 o -10 1 1 111.99 118.05 40.38 o -9 1 1 3.14 12.87 12.80 o -8 1 1 58.54 114.73 19.50 o -7 1 1 102.93 112.87 15.75 o -6 1 1 0.87 27.72 7.62 o -5 1 1 19.19 21.03 8.80 o -4 1 1 1.88 19.81 6.12 o -3 1 1 2.52 11.73 5.72 o -2 1 1 0.80 10.13 5.96 o -1 1 1 386.26 388.12 15.05 o 0 1 1 1.48 33.83 3.69 o 1 1 1 939.54 963.83 15.42 o 2 1 1 5077.27 5127.73 115.27 o 3 1 1 3235.99 3094.59 49.07 o 4 1 1 2824.55 2592.53 45.17 o 5 1 1 196.63 236.63 19.46 o 6 1 1 5.49 52.44 10.41 o 7 1 1 27.64 48.48 10.34 o 8 1 1 301.87 333.11 30.87 o 9 1 1 0.32 14.37 22.58 o 10 1 1 2.29 32.25 22.81 o 11 1 1 0.45 52.86 24.35 o -11 2 1 14.65 25.75 23.98 o -10 2 1 57.30 74.13 29.05 o -9 2 1 0.10 27.98 12.63 o -8 2 1 72.85 95.19 18.55 o -7 2 1 42.67 79.18 16.01 o -6 2 1 116.34 121.22 15.67 o -5 2 1 294.09 383.50 26.21 o -4 2 1 7.16 23.30 6.20 o -3 2 1 14184.39 14967.05 303.26 o -2 2 1 6414.77 6578.32 99.50 o -1 2 1 339.47 339.02 16.59 o 0 2 1 709.95 660.13 16.65 o 1 2 1 3.52 29.24 7.08 o 2 2 1 902.84 777.61 24.65 o 3 2 1 201.27 249.66 13.93 o 4 2 1 769.21 800.17 35.83 o 5 2 1 41.25 66.78 11.03 o 6 2 1 570.80 557.67 24.93 o 7 2 1 1.25 24.87 9.27 o 8 2 1 3.07 25.13 13.29 o 9 2 1 20.45 66.19 21.90 o 10 2 1 1.12 63.14 27.09 o 11 2 1 3.66 36.99 34.73 o -11 3 1 56.96 119.00 49.53 o -10 3 1 96.44 124.59 28.64 o -9 3 1 149.07 137.14 23.14 o -8 3 1 604.89 556.17 41.10 o -7 3 1 128.02 158.54 22.31 o -6 3 1 324.27 419.17 31.28 o -5 3 1 20.85 15.61 6.95 o -4 3 1 42.35 48.81 9.18 o -3 3 1 215.83 264.24 11.47 o -2 3 1 761.74 678.60 26.46 o -1 3 1 9.28 5.92 7.15 o 0 3 1 44.60 45.38 7.36 o 1 3 1 3304.20 3128.91 105.25 o 2 3 1 13.33 7.30 7.40 o 3 3 1 415.41 418.05 18.57 o 4 3 1 470.99 481.05 18.97 o 5 3 1 1338.38 1283.85 35.01 o 6 3 1 255.42 294.99 20.80 o 7 3 1 10.06 18.14 12.50 o 8 3 1 265.13 285.62 36.16 o 9 3 1 8.94 34.11 18.59 o 10 3 1 0.03 46.86 34.32 o 11 3 1 1.08 9.45 38.43 o -11 4 1 16.56 50.97 44.39 o -10 4 1 8.02 27.19 32.16 o -9 4 1 10.96 45.23 17.44 o -8 4 1 81.93 89.04 19.68 o -7 4 1 25.49 43.60 13.62 o -6 4 1 5.79 28.02 11.71 o -5 4 1 127.89 152.15 10.96 o -4 4 1 496.82 541.27 33.09 o -3 4 1 65.93 85.36 15.35 o -2 4 1 3112.97 2939.51 99.79 o -1 4 1 45.34 39.27 10.20 o 0 4 1 9043.39 9168.50 78.12 o 1 4 1 2751.88 2593.38 55.62 o 2 4 1 180.73 231.51 20.64 o 3 4 1 29.29 40.44 9.01 o 4 4 1 1941.83 1936.60 44.05 o 5 4 1 408.33 434.04 21.23 o 6 4 1 35.64 50.77 11.63 o 7 4 1 137.68 138.76 20.82 o 8 4 1 9.80 48.34 17.18 o 9 4 1 81.37 103.23 26.85 o 10 4 1 59.94 78.81 31.44 o 11 4 1 29.59 37.20 36.79 o -11 5 1 17.62 52.00 42.13 o -10 5 1 0.19 54.16 21.92 o -9 5 1 17.92 45.22 19.02 o -8 5 1 3.21 33.29 10.88 o -7 5 1 21.64 27.12 12.32 o -6 5 1 192.90 196.82 23.94 o -5 5 1 696.68 621.26 34.50 o -4 5 1 673.82 615.90 24.74 o -3 5 1 402.93 440.44 25.32 o -2 5 1 507.05 541.34 26.71 o -1 5 1 1911.60 1830.44 39.45 o 0 5 1 282.47 344.90 17.43 o 1 5 1 316.44 388.35 27.20 o 2 5 1 5.60 7.87 7.79 o 3 5 1 15.23 25.87 10.36 o 4 5 1 356.17 342.77 22.13 o 5 5 1 0.29 21.96 6.20 o 6 5 1 1.26 26.38 13.28 o 7 5 1 34.28 54.29 13.21 o 8 5 1 168.67 178.43 38.37 o 9 5 1 17.25 35.92 18.51 o 10 5 1 25.45 64.01 28.44 o 11 5 1 3.99 57.75 36.38 o -11 6 1 1.35 33.29 41.10 o -10 6 1 15.54 45.09 18.70 o -9 6 1 13.69 29.33 28.01 o -8 6 1 9.54 57.61 18.70 o -7 6 1 58.91 68.84 18.82 o -6 6 1 94.36 108.39 24.28 o -5 6 1 42.58 63.22 16.30 o -4 6 1 901.37 857.59 41.92 o -3 6 1 599.44 537.48 30.16 o -2 6 1 205.96 235.93 25.79 o -1 6 1 87.56 141.27 18.78 o 0 6 1 42.59 56.40 9.47 o 1 6 1 799.97 776.64 21.35 o 2 6 1 106.88 127.15 12.38 o 3 6 1 80.18 77.68 17.57 o 4 6 1 93.29 105.15 20.15 o 5 6 1 110.79 166.79 24.22 o 6 6 1 24.27 46.05 17.71 o 7 6 1 23.57 51.55 16.90 o 8 6 1 26.18 50.81 22.70 o 9 6 1 13.43 36.57 19.00 o 10 6 1 23.56 37.63 26.31 o -10 7 1 14.14 59.95 25.36 o -9 7 1 7.34 47.49 22.80 o -8 7 1 5.27 27.08 13.13 o -7 7 1 24.99 46.94 19.26 o -6 7 1 0.88 8.02 14.07 o -5 7 1 24.35 38.72 15.08 o -4 7 1 3.18 43.82 15.09 o -3 7 1 640.42 583.91 34.21 o -2 7 1 150.31 174.03 27.65 o -1 7 1 813.25 791.63 33.04 o 0 7 1 230.15 218.34 15.03 o 1 7 1 47.85 55.47 13.34 o 2 7 1 391.55 407.46 16.12 o 3 7 1 1792.93 1587.78 52.73 o 4 7 1 125.33 150.98 24.01 o 5 7 1 28.76 44.11 15.33 o 6 7 1 18.31 34.96 15.44 o 7 7 1 0.03 24.19 21.99 o 8 7 1 11.80 64.34 26.49 o 9 7 1 1.08 36.40 19.49 o 10 7 1 0.28 58.23 30.11 o -10 8 1 34.96 72.81 26.39 o -9 8 1 26.77 62.45 22.70 o -8 8 1 12.03 54.04 18.81 o -7 8 1 3.62 32.82 13.42 o -6 8 1 11.34 30.12 16.25 o -5 8 1 55.96 94.40 22.05 o -4 8 1 11.40 39.93 14.07 o -3 8 1 5.19 22.36 8.04 o -2 8 1 25.78 60.71 22.13 o -1 8 1 2949.92 2691.89 57.93 o 0 8 1 1097.29 1114.92 33.22 o 1 8 1 1706.39 1490.29 63.81 o 2 8 1 6.91 28.13 12.54 o 3 8 1 609.56 583.42 37.47 o 4 8 1 135.80 191.56 28.93 o 5 8 1 38.17 63.55 18.78 o 6 8 1 123.33 135.72 26.36 o 7 8 1 20.61 37.08 24.93 o 8 8 1 19.77 18.74 19.68 o 9 8 1 76.58 82.45 29.47 o 10 8 1 0.36 24.24 27.02 o -10 9 1 2.65 70.63 30.00 o -9 9 1 8.55 43.71 22.77 o -8 9 1 128.94 100.53 27.85 o -7 9 1 5.88 48.94 17.36 o -6 9 1 4.54 8.75 13.13 o -5 9 1 10.75 23.06 15.38 o -4 9 1 0.03 22.45 22.07 o -3 9 1 24.52 40.69 16.45 o -2 9 1 0.61 27.46 13.20 o -1 9 1 51.81 77.42 18.60 o 0 9 1 165.14 223.47 19.69 o 1 9 1 79.63 180.28 36.55 o 2 9 1 48.35 79.29 18.18 o 3 9 1 15.41 25.56 13.65 o 4 9 1 25.00 44.67 16.69 o 5 9 1 720.91 588.06 47.88 o 6 9 1 20.86 38.00 16.92 o 7 9 1 67.34 93.66 29.59 o 8 9 1 49.61 56.95 26.43 o 9 9 1 23.98 40.62 26.56 o 10 9 1 0.17 100.08 34.02 o -9 10 1 6.52 59.19 31.10 o -8 10 1 6.00 46.30 24.16 o -7 10 1 24.06 32.46 17.06 o -6 10 1 687.20 603.33 97.60 o -5 10 1 17.17 30.87 21.46 o -4 10 1 144.56 102.40 45.35 o -3 10 1 11.82 18.22 14.12 o -2 10 1 559.22 520.27 41.99 o -1 10 1 1.51 17.39 15.01 o 0 10 1 147.00 196.69 23.88 o 1 10 1 76.65 93.44 19.64 o 2 10 1 234.93 223.46 39.84 o 3 10 1 296.59 330.56 36.62 o 4 10 1 14.87 38.55 17.25 o 5 10 1 0.12 35.10 16.11 o 6 10 1 0.68 18.41 15.01 o 7 10 1 60.97 69.04 25.29 o 8 10 1 15.49 32.23 22.59 o 9 10 1 1.98 31.59 19.60 o -9 11 1 0.33 82.44 35.15 o -8 11 1 0.54 48.81 31.00 o -7 11 1 70.84 69.50 21.18 o -6 11 1 172.11 219.85 39.54 o -5 11 1 85.53 78.67 23.80 o -4 11 1 460.86 392.76 50.46 o -3 11 1 260.45 288.45 40.21 o -2 11 1 112.23 210.27 43.31 o -1 11 1 0.84 25.62 12.89 o 0 11 1 82.88 118.66 23.81 o 1 11 1 7.64 19.62 28.75 o 2 11 1 55.35 61.49 19.66 o 3 11 1 4.71 19.98 14.77 o 4 11 1 1.24 19.94 16.61 o 5 11 1 384.64 341.72 46.17 o 6 11 1 29.68 46.60 17.31 o 7 11 1 18.30 39.35 21.75 o 8 11 1 3.14 29.07 22.36 o 9 11 1 0.23 55.69 27.33 o -8 12 1 34.30 55.13 38.02 o -7 12 1 67.39 98.58 26.53 o -6 12 1 13.65 39.83 24.86 o -5 12 1 315.07 226.11 40.91 o -4 12 1 446.58 350.98 54.20 o -3 12 1 24.88 57.01 27.34 o -2 12 1 68.79 76.98 21.88 o -1 12 1 27.54 30.21 25.13 o 0 12 1 136.41 108.32 39.68 o 1 12 1 154.91 125.34 26.10 o 2 12 1 84.16 121.76 27.75 o 3 12 1 0.52 47.25 19.30 o 4 12 1 44.76 55.50 19.21 o 5 12 1 805.70 589.66 55.19 o 6 12 1 119.23 112.01 25.01 o 7 12 1 3.39 44.60 22.67 o 8 12 1 5.14 22.53 24.19 o -8 13 1 8.02 47.58 30.58 o -7 13 1 0.38 55.64 25.32 o -6 13 1 28.57 85.06 26.99 o -5 13 1 29.33 29.79 18.55 o -4 13 1 16.96 38.41 26.83 o -3 13 1 351.57 307.72 79.51 o -2 13 1 37.72 13.70 24.75 o -1 13 1 28.09 31.94 28.88 o 0 13 1 2.38 12.37 21.33 o 1 13 1 11.51 2.70 21.18 o 2 13 1 9.66 55.47 20.49 o 3 13 1 715.50 550.10 59.46 o 4 13 1 99.68 118.71 26.26 o 5 13 1 5.25 51.97 17.73 o 6 13 1 0.10 33.32 20.08 o 7 13 1 3.38 68.57 24.89 o 8 13 1 6.96 71.54 25.02 o -7 14 1 70.47 95.52 33.28 o -6 14 1 46.87 60.26 27.91 o -5 14 1 18.50 37.83 34.40 o -4 14 1 21.55 21.36 23.93 o -3 14 1 167.54 138.22 42.55 o -2 14 1 6.71 11.84 20.80 o -1 14 1 235.96 190.70 53.03 o 0 14 1 11.09 9.07 17.16 o 1 14 1 53.29 43.07 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