#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/99/2229974.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_2229974_Fobs loop_ _publ_author_name 'Ju, Zhi-Yu' 'Jiang, Wan-Xiang' 'Yang, Feng-Ling' _publ_section_title ; 2-Benzyl-6-benzyloxypyridazin-3(2H)-one ; _journal_coeditor_code FJ2404 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1042 _journal_volume 67 _journal_year 2011 _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 95.922 _cell_angle_gamma 90.000 _cell_length_a 32.7410 _cell_length_b 10.9198 _cell_length_c 8.1228 _exptl_crystal_F_000 1232.00 _reflns_d_resolution_high 0.7595 _[local]_cod_data_source_file fj2404Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' shelx in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 318.40 _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 14142.75 12548.55 63.87 o 4 0 0 5410.19 4688.71 77.23 o 6 0 0 9346.27 8442.21 114.27 o 8 0 0 58106.02 58570.55 1935.99 o 10 0 0 14349.45 14064.12 311.87 o 12 0 0 25960.80 26954.63 973.54 o 14 0 0 3580.68 3620.39 96.21 o 16 0 0 1198.62 1352.30 33.71 o 18 0 0 3308.91 3953.40 102.45 o 20 0 0 2775.05 2903.61 127.86 o 22 0 0 0.84 30.58 20.03 o 24 0 0 13.13 43.07 20.73 o 26 0 0 331.48 382.20 70.84 o 28 0 0 304.62 422.80 75.18 o 30 0 0 192.39 225.00 81.69 o 32 0 0 124.86 134.43 54.38 o 34 0 0 1782.44 2075.19 87.21 o 36 0 0 1171.46 1594.11 104.54 o 38 0 0 279.47 411.51 105.52 o 40 0 0 74.07 86.62 52.59 o 42 0 0 895.66 664.89 537.15 o 1 1 0 521.94 453.80 5.20 o 3 1 0 75.70 56.35 3.76 o 5 1 0 306.76 250.70 5.89 o 7 1 0 2469.77 2122.15 22.05 o 9 1 0 2865.53 2667.70 23.87 o 11 1 0 3750.07 3791.87 24.34 o 13 1 0 660.66 679.33 18.34 o 15 1 0 3981.00 4439.48 53.02 o 17 1 0 1364.88 1373.01 28.85 o 19 1 0 3940.24 3839.07 259.15 o 21 1 0 290.14 305.60 27.16 o 23 1 0 1.43 8.29 8.56 o 25 1 0 284.37 340.03 51.54 o 27 1 0 20.91 17.62 10.11 o 29 1 0 147.75 111.57 30.62 o 31 1 0 65.28 44.99 19.10 o 33 1 0 1895.20 2219.45 94.50 o 35 1 0 284.31 266.13 80.52 o 37 1 0 250.10 261.21 84.86 o 39 1 0 251.39 212.76 78.19 o 41 1 0 100.35 84.58 35.76 o 0 2 0 16599.17 16613.97 265.99 o 2 2 0 9762.53 9286.48 112.87 o 4 2 0 8751.54 8029.06 131.28 o 6 2 0 900.57 791.61 11.74 o 8 2 0 10292.82 9338.36 124.01 o 10 2 0 5633.45 5343.87 51.64 o 12 2 0 1892.64 1892.92 24.04 o 14 2 0 1587.11 1561.60 22.83 o 16 2 0 797.64 773.72 22.48 o 18 2 0 11.17 10.07 5.64 o 20 2 0 136.82 165.81 30.66 o 22 2 0 1380.59 1469.15 51.16 o 24 2 0 1690.70 1783.65 77.02 o 26 2 0 1550.14 1619.19 51.34 o 28 2 0 606.10 700.28 48.09 o 30 2 0 430.41 385.55 74.46 o 32 2 0 7.13 11.98 13.55 o 34 2 0 259.33 275.34 75.34 o 36 2 0 380.81 349.28 75.54 o 38 2 0 171.10 167.59 66.37 o 40 2 0 7.88 10.01 9.30 o 42 2 0 501.87 414.29 251.00 o 1 3 0 216.59 185.65 7.69 o 3 3 0 825.24 659.42 11.51 o 5 3 0 56.09 84.79 7.86 o 7 3 0 4.30 6.95 3.01 o 9 3 0 120.65 115.82 11.95 o 11 3 0 4814.46 4747.60 66.20 o 13 3 0 4236.43 4399.44 65.74 o 15 3 0 1421.83 1405.19 29.97 o 17 3 0 1249.33 1346.10 30.80 o 19 3 0 579.29 544.42 23.92 o 21 3 0 975.15 899.59 44.04 o 23 3 0 2.78 9.18 7.59 o 25 3 0 272.27 249.18 42.37 o 27 3 0 2250.51 2620.80 75.32 o 29 3 0 91.30 118.26 37.65 o 31 3 0 831.63 978.21 61.46 o 33 3 0 1033.90 1259.47 58.43 o 35 3 0 656.93 747.14 78.04 o 37 3 0 237.81 183.06 59.98 o 39 3 0 301.54 238.85 84.75 o 41 3 0 3.09 10.85 12.66 o 0 4 0 2220.93 2089.07 37.16 o 2 4 0 16807.21 16650.71 141.42 o 4 4 0 11096.10 10812.75 135.62 o 6 4 0 7026.64 6928.26 79.21 o 8 4 0 244.26 293.65 14.30 o 10 4 0 511.93 474.51 20.18 o 12 4 0 12639.83 14265.90 301.93 o 14 4 0 474.57 447.06 22.27 o 16 4 0 44.11 37.44 10.95 o 18 4 0 833.17 766.06 33.14 o 20 4 0 113.99 107.85 24.69 o 22 4 0 20.70 13.21 7.22 o 24 4 0 1849.64 1778.53 127.65 o 26 4 0 501.54 590.19 46.43 o 28 4 0 9.38 17.38 10.96 o 30 4 0 208.21 228.45 63.25 o 32 4 0 968.81 1149.20 63.09 o 34 4 0 16.28 16.01 12.26 o 36 4 0 15.61 12.04 10.93 o 38 4 0 54.73 30.95 21.20 o 40 4 0 29.81 15.66 14.96 o 1 5 0 1262.31 1259.78 19.26 o 3 5 0 799.66 785.86 18.22 o 5 5 0 5431.53 5792.49 79.99 o 7 5 0 1633.09 1709.89 31.14 o 9 5 0 402.88 475.10 25.37 o 11 5 0 844.58 896.05 27.51 o 13 5 0 1339.04 1350.37 39.32 o 15 5 0 0.04 5.65 5.41 o 17 5 0 1195.28 1267.46 39.87 o 19 5 0 11.72 16.08 8.24 o 21 5 0 2738.49 2813.11 124.99 o 23 5 0 1285.80 1299.13 47.31 o 25 5 0 433.50 415.55 38.40 o 27 5 0 935.32 1017.50 57.78 o 29 5 0 33.16 26.77 12.87 o 31 5 0 13.72 22.44 11.99 o 33 5 0 127.90 96.96 26.50 o 35 5 0 190.90 171.61 65.91 o 37 5 0 47.97 30.15 19.92 o 39 5 0 144.98 87.88 52.24 o 0 6 0 3680.95 3956.29 106.58 o 2 6 0 1875.54 1973.29 40.33 o 4 6 0 781.11 891.43 26.86 o 6 6 0 27.30 41.63 15.37 o 8 6 0 616.64 673.53 30.64 o 10 6 0 1065.45 1059.26 37.12 o 12 6 0 89.29 111.59 29.58 o 14 6 0 81.72 88.21 22.84 o 16 6 0 352.50 348.98 31.30 o 18 6 0 1786.41 1721.34 88.72 o 20 6 0 406.79 428.29 44.81 o 22 6 0 779.89 744.22 43.73 o 24 6 0 107.77 108.91 37.02 o 26 6 0 177.43 131.66 47.59 o 28 6 0 132.58 115.21 42.75 o 30 6 0 746.51 792.56 64.06 o 32 6 0 1.05 16.43 15.17 o 34 6 0 57.34 38.82 28.14 o 36 6 0 361.29 353.28 174.86 o 38 6 0 11.04 11.31 13.30 o 1 7 0 171.55 207.03 20.83 o 3 7 0 2267.00 2496.66 69.36 o 5 7 0 38.54 54.94 19.19 o 7 7 0 373.99 375.78 29.80 o 9 7 0 331.18 319.56 23.98 o 11 7 0 67.40 108.42 28.91 o 13 7 0 204.43 215.59 41.61 o 15 7 0 102.22 133.94 32.49 o 17 7 0 693.42 685.87 41.62 o 19 7 0 87.30 104.29 31.56 o 21 7 0 9.20 14.68 9.45 o 23 7 0 288.82 305.93 52.66 o 25 7 0 4.74 7.90 7.69 o 27 7 0 135.87 96.88 34.80 o 29 7 0 325.79 285.47 98.98 o 31 7 0 146.54 112.03 51.56 o 33 7 0 3.13 8.51 13.22 o 35 7 0 6.85 6.34 14.59 o 37 7 0 9.50 7.69 11.01 o 0 8 0 9.00 6.63 10.86 o 2 8 0 0.37 9.75 7.74 o 4 8 0 102.06 148.15 44.05 o 6 8 0 1.02 6.22 8.52 o 8 8 0 0.91 10.63 10.61 o 10 8 0 24.03 27.83 12.31 o 12 8 0 527.18 537.58 41.41 o 14 8 0 10.66 25.37 14.65 o 16 8 0 0.22 11.68 9.22 o 18 8 0 267.57 246.79 52.31 o 20 8 0 71.27 51.97 20.03 o 22 8 0 471.30 504.68 61.33 o 24 8 0 123.78 102.66 34.21 o 26 8 0 47.71 31.52 15.88 o 28 8 0 62.29 32.65 13.63 o 30 8 0 9.70 10.82 14.02 o 32 8 0 66.85 44.54 40.74 o 34 8 0 72.36 45.28 31.08 o 1 9 0 152.64 172.04 48.50 o 3 9 0 147.63 166.03 47.54 o 5 9 0 287.92 316.71 44.34 o 7 9 0 34.94 24.45 11.67 o 9 9 0 369.73 403.99 62.49 o 11 9 0 383.94 362.99 39.32 o 13 9 0 13.57 12.85 9.21 o 15 9 0 8.43 11.37 9.37 o 17 9 0 279.01 359.20 62.74 o 19 9 0 253.78 277.05 53.45 o 21 9 0 245.23 171.11 62.04 o 23 9 0 113.34 109.24 44.72 o 25 9 0 56.41 56.68 25.29 o 27 9 0 20.00 25.90 17.96 o 29 9 0 40.53 27.02 19.14 o 31 9 0 251.46 141.29 84.74 o 33 9 0 272.01 176.10 125.26 o 0 10 0 6.31 28.86 22.26 o 2 10 0 12.45 21.41 11.62 o 4 10 0 22.88 18.79 13.70 o 6 10 0 1413.04 1612.51 59.93 o 8 10 0 13.65 6.96 12.79 o 10 10 0 915.14 975.42 58.11 o 12 10 0 3.27 9.44 9.19 o 14 10 0 33.42 30.96 13.34 o 16 10 0 225.30 164.68 43.56 o 18 10 0 27.08 17.74 12.13 o 20 10 0 564.87 529.54 93.50 o 22 10 0 2.91 10.77 12.49 o 24 10 0 99.27 48.95 21.84 o 26 10 0 66.35 41.66 26.42 o 28 10 0 77.32 66.90 37.11 o 30 10 0 112.13 83.55 50.86 o 1 11 0 7.75 13.08 12.00 o 3 11 0 74.20 74.59 40.56 o 5 11 0 2854.63 3156.31 137.03 o 7 11 0 910.26 1081.46 65.92 o 9 11 0 1538.81 1624.84 111.96 o 11 11 0 179.01 162.25 49.57 o 13 11 0 23.78 35.06 17.49 o 15 11 0 123.78 73.84 29.34 o 17 11 0 102.04 61.89 28.53 o 19 11 0 274.29 214.57 91.41 o 21 11 0 139.38 88.50 33.64 o 23 11 0 4.18 13.93 17.31 o 25 11 0 2.17 11.75 12.12 o 27 11 0 208.80 120.49 84.46 o 0 12 0 1177.38 1394.23 107.36 o 2 12 0 67.03 77.75 34.97 o 4 12 0 19.25 15.79 14.55 o 6 12 0 788.08 804.55 59.40 o 8 12 0 0.18 10.49 11.33 o 10 12 0 37.82 35.90 19.29 o 12 12 0 131.55 105.06 38.55 o 14 12 0 336.89 313.64 90.50 o 16 12 0 13.44 22.16 16.83 o 18 12 0 293.12 216.69 75.76 o 20 12 0 70.15 53.99 27.38 o 22 12 0 24.25 20.54 16.26 o 1 13 0 402.65 382.70 68.73 o 3 13 0 26.45 44.74 18.61 o 5 13 0 348.31 261.12 92.80 o 7 13 0 439.98 400.73 67.54 o 9 13 0 11.65 14.37 13.50 o 11 13 0 242.37 203.31 73.31 o 13 13 0 66.24 51.92 23.33 o 15 13 0 22.48 13.64 14.94 o 17 13 0 145.86 87.17 39.85 o 0 14 0 2.48 12.23 22.15 o 2 14 0 13.97 22.21 17.35 o 4 14 0 114.00 80.27 37.93 o 6 14 0 53.67 44.37 19.59 o 8 14 0 15.94 13.42 14.37 o -43 1 1 108.47 73.53 68.99 o -41 1 1 105.99 62.59 33.29 o -39 1 1 13.39 22.65 18.22 o -37 1 1 346.95 309.49 95.75 o -35 1 1 7.73 7.51 10.94 o -33 1 1 232.93 247.81 64.10 o -31 1 1 5.64 9.13 9.18 o -29 1 1 566.86 619.15 63.08 o -27 1 1 527.03 646.94 68.78 o -25 1 1 50.99 67.28 18.70 o -23 1 1 476.07 548.09 28.39 o -21 1 1 2.35 5.94 3.62 o -19 1 1 69.90 119.83 24.22 o -17 1 1 775.00 762.45 23.71 o -15 1 1 6680.76 6722.76 142.09 o -13 1 1 1924.77 1929.84 36.50 o -11 1 1 654.13 588.60 14.00 o -9 1 1 2.25 3.19 2.41 o -7 1 1 3171.38 2764.34 36.31 o -5 1 1 882.70 655.85 12.80 o -3 1 1 3808.56 3144.91 46.50 o -1 1 1 11579.70 11434.39 152.59 o 1 1 1 4915.55 4384.70 78.11 o 3 1 1 86.63 89.72 4.36 o 5 1 1 20715.86 20484.98 283.50 o 7 1 1 14149.13 13447.92 181.91 o 9 1 1 12648.00 11885.01 103.35 o 11 1 1 552.47 493.38 12.02 o 13 1 1 14.52 25.69 6.77 o 15 1 1 0.93 12.94 5.08 o 17 1 1 1947.29 2019.98 59.47 o 19 1 1 20.50 17.22 9.16 o 21 1 1 1004.21 1039.87 37.26 o 23 1 1 992.68 1033.29 46.06 o 25 1 1 388.79 413.68 60.74 o 27 1 1 1.04 8.29 11.17 o 29 1 1 779.96 769.21 58.99 o 31 1 1 53.26 39.52 17.12 o 33 1 1 296.71 231.72 72.01 o 35 1 1 77.35 58.26 24.23 o 37 1 1 20.00 20.76 14.50 o 39 1 1 160.70 111.84 39.74 o 41 1 1 407.87 216.73 87.09 o -42 2 1 3.27 14.56 23.21 o -40 2 1 329.02 226.09 104.95 o -38 2 1 750.08 774.66 133.41 o -36 2 1 1586.27 2146.32 92.66 o -34 2 1 919.18 1071.41 75.31 o -32 2 1 37.20 22.57 12.30 o -30 2 1 724.72 847.72 54.34 o -28 2 1 1211.02 1431.80 52.30 o -26 2 1 5740.03 6170.24 307.20 o -24 2 1 2410.33 2442.34 97.07 o -22 2 1 222.82 245.65 31.61 o -20 2 1 18.79 23.60 8.25 o -18 2 1 3531.40 3572.18 66.98 o -16 2 1 11.49 53.42 12.20 o -14 2 1 1330.46 1261.55 30.75 o -12 2 1 2811.65 2825.85 53.90 o -10 2 1 953.29 922.98 11.89 o -8 2 1 1835.97 1494.02 22.26 o -6 2 1 7105.24 6975.89 78.06 o -4 2 1 21078.76 19432.58 576.79 o -2 2 1 15597.80 16063.92 166.41 o 0 2 1 101375.64 107389.51 3547.04 o 2 2 1 20756.14 21524.66 267.99 o 4 2 1 14048.14 13946.17 141.77 o 6 2 1 55511.73 56602.75 1323.19 o 8 2 1 29414.73 29821.59 475.19 o 10 2 1 27240.73 26827.28 276.60 o 12 2 1 7490.33 7517.43 88.58 o 14 2 1 12382.10 12958.17 170.20 o 16 2 1 6159.49 6503.60 96.87 o 18 2 1 4768.94 4379.90 351.93 o 20 2 1 4295.90 4678.62 127.07 o 22 2 1 1217.97 1273.00 50.86 o 24 2 1 71.16 97.37 28.60 o 26 2 1 237.93 295.48 57.94 o 28 2 1 116.57 120.82 35.85 o 30 2 1 100.63 88.92 33.02 o 32 2 1 43.89 32.63 16.66 o 34 2 1 28.75 24.76 12.36 o 36 2 1 29.77 23.05 13.22 o 38 2 1 10.49 14.43 12.57 o 40 2 1 10.55 12.90 11.78 o -41 3 1 6.90 14.97 14.21 o -39 3 1 583.34 568.73 146.17 o -37 3 1 46.94 41.65 22.25 o -35 3 1 231.03 169.44 60.26 o -33 3 1 10.47 18.80 13.07 o -31 3 1 889.99 1031.59 58.03 o -29 3 1 257.68 241.05 59.32 o -27 3 1 3115.24 3086.12 217.09 o -25 3 1 3.35 7.93 6.51 o -23 3 1 2299.23 2180.13 154.78 o -21 3 1 45.42 37.14 11.58 o -19 3 1 239.22 309.82 21.43 o -17 3 1 118.43 123.49 20.73 o -15 3 1 1012.65 1164.29 23.75 o -13 3 1 30.75 21.35 6.43 o -11 3 1 194.39 216.23 12.32 o -9 3 1 1564.63 1513.13 25.75 o -7 3 1 146.11 124.18 7.00 o -5 3 1 1139.41 1042.92 14.00 o -3 3 1 0.02 4.53 2.80 o -1 3 1 161.60 150.58 6.98 o 1 3 1 584.43 524.49 10.48 o 3 3 1 90.11 85.79 10.83 o 5 3 1 4961.18 4804.63 76.65 o 7 3 1 7870.42 7277.08 137.07 o 9 3 1 440.34 382.39 15.22 o 11 3 1 4.20 6.51 4.21 o 13 3 1 3204.10 3155.98 54.88 o 15 3 1 5427.96 5738.79 79.94 o 17 3 1 629.71 544.92 27.07 o 19 3 1 50.21 58.49 18.50 o 21 3 1 805.95 887.93 39.76 o 23 3 1 16.73 21.58 9.68 o 25 3 1 34.01 20.73 10.29 o 27 3 1 23.75 27.87 13.32 o 29 3 1 6.10 7.46 8.46 o 31 3 1 20.15 23.46 14.07 o 33 3 1 31.80 16.56 10.63 o 35 3 1 62.65 49.32 23.83 o 37 3 1 37.80 38.25 17.79 o 39 3 1 0.01 9.39 9.16 o 41 3 1 66.19 51.25 29.13 o -40 4 1 99.23 36.60 25.33 o -38 4 1 98.94 85.07 43.41 o -36 4 1 604.29 687.69 165.62 o -34 4 1 1.85 13.27 10.97 o -32 4 1 0.84 10.01 9.25 o -30 4 1 0.57 9.94 9.97 o -28 4 1 3816.76 3342.58 379.60 o -26 4 1 5263.79 5254.22 346.83 o -24 4 1 2.64 6.96 7.17 o -22 4 1 1312.87 1347.14 50.12 o -20 4 1 26.32 25.64 8.02 o -18 4 1 865.57 909.30 29.94 o -16 4 1 329.65 323.92 15.80 o -14 4 1 548.22 470.36 22.07 o -12 4 1 206.71 234.10 15.36 o -10 4 1 149.44 138.44 13.29 o -8 4 1 7456.15 7632.69 89.51 o -6 4 1 314.06 306.54 12.19 o -4 4 1 1078.78 1004.09 14.51 o -2 4 1 2603.76 2667.16 27.16 o 0 4 1 2526.94 2176.72 20.81 o 2 4 1 581.61 517.00 17.56 o 4 4 1 1845.95 1908.08 22.31 o 6 4 1 601.18 581.44 19.80 o 8 4 1 5876.80 6103.63 59.61 o 10 4 1 6889.25 7183.00 86.03 o 12 4 1 63.58 68.32 18.78 o 14 4 1 268.78 242.46 21.69 o 16 4 1 4421.53 4626.22 113.40 o 18 4 1 4253.81 4715.36 95.69 o 20 4 1 1139.59 1212.41 40.76 o 22 4 1 237.99 247.64 50.50 o 24 4 1 1153.60 1279.76 47.39 o 26 4 1 2121.40 2267.74 79.12 o 28 4 1 0.34 8.49 10.90 o 30 4 1 455.28 434.54 80.68 o 32 4 1 777.32 878.83 55.88 o 34 4 1 59.45 37.89 19.20 o 36 4 1 10.00 12.89 9.50 o 38 4 1 77.10 72.37 28.71 o 40 4 1 27.13 20.98 19.19 o -39 5 1 89.98 57.68 32.49 o -37 5 1 21.02 20.48 18.26 o -35 5 1 94.48 90.12 43.98 o -33 5 1 264.68 214.44 103.01 o -31 5 1 3.10 6.99 8.53 o -29 5 1 680.93 667.56 68.19 o -27 5 1 1735.34 2107.56 78.66 o -25 5 1 493.38 555.92 38.15 o -23 5 1 782.91 754.52 45.18 o -21 5 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