#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2213823.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_2213823_Fobs loop_ _publ_author_name 'Liu, Chang-Ying' 'Hu, Jing' 'Zhang, Yan-Qiao' 'Zhu, Zhi-Chen' 'Zhang, Ming-Jie' _publ_section_title ; 4-Hydroxy-3-methoxybenzaldehyde (pyrazin-2-yl)hydrazone ; _journal_coeditor_code HK2234 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2888 _journal_volume 63 _journal_year 2007 _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 92.783 _cell_angle_gamma 90.000 _cell_length_a 43.8618 _cell_length_b 7.9026 _cell_length_c 13.4958 _exptl_crystal_F_000 2048.00 _reflns_d_resolution_high 0.7998 _[local]_cod_data_source_file hk2234Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 70405A in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 528.04 _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 0 112.17 -1.37 1.91 o 4 0 0 846.57 792.57 24.07 o 8 0 0 2027.23 1672.12 50.32 o 10 0 0 29641.44 27504.88 464.11 o 12 0 0 1566.31 1563.37 84.65 o 14 0 0 399.52 379.85 59.76 o 16 0 0 362.97 433.36 24.91 o 18 0 0 1163.00 1239.67 101.33 o 20 0 0 61.46 46.99 17.89 o 22 0 0 20585.47 21570.11 292.10 o 24 0 0 19368.84 22062.17 302.04 o 26 0 0 4987.86 5026.02 104.93 o 28 0 0 4.25 -21.26 22.62 o 30 0 0 485.78 427.65 40.74 o 32 0 0 2800.16 2489.36 77.99 o 34 0 0 246.64 271.61 40.17 o 36 0 0 111.22 96.27 51.42 o 38 0 0 66.85 102.01 53.33 o 40 0 0 983.77 1034.07 94.90 o 42 0 0 746.40 695.21 94.08 o 44 0 0 44.97 92.99 63.18 o 46 0 0 390.21 377.14 82.05 o 48 0 0 100.46 129.91 74.12 o 50 0 0 39.47 -6.29 76.03 o 52 0 0 511.68 441.41 100.92 o 54 0 0 7.93 -80.41 80.41 o 1 1 0 88.67 46.25 17.91 o 3 1 0 16127.74 14669.24 177.30 o 5 1 0 39166.90 36853.64 1013.68 o 7 1 0 626.07 520.79 14.75 o 9 1 0 2.74 -0.16 7.22 o 11 1 0 4253.44 3937.87 51.33 o 13 1 0 237.07 166.84 13.69 o 15 1 0 5851.13 6017.21 73.67 o 17 1 0 259.76 289.86 18.13 o 19 1 0 62.32 26.26 10.30 o 21 1 0 15949.00 16590.68 148.43 o 23 1 0 53.38 11.12 13.33 o 25 1 0 88.14 64.40 16.48 o 27 1 0 2635.34 2943.80 54.45 o 29 1 0 289.85 341.76 30.49 o 31 1 0 421.71 442.24 35.79 o 33 1 0 3010.59 3084.34 78.79 o 35 1 0 1628.39 1635.67 57.65 o 37 1 0 2.63 -27.32 27.32 o 39 1 0 246.17 216.81 42.30 o 41 1 0 20.74 48.74 39.59 o 43 1 0 5.61 -28.33 38.03 o 45 1 0 850.18 736.99 69.22 o 47 1 0 794.14 823.61 89.57 o 49 1 0 566.87 654.69 73.58 o 51 1 0 288.70 300.93 64.01 o 53 1 0 60.60 33.49 58.34 o 0 2 0 30697.32 30918.63 307.57 o 2 2 0 23190.02 22442.58 189.80 o 4 2 0 80793.29 81387.11 651.83 o 6 2 0 74400.66 74484.59 615.03 o 8 2 0 4693.55 4969.88 81.09 o 10 2 0 15634.89 15871.46 152.95 o 12 2 0 3303.62 3240.69 49.51 o 14 2 0 666.84 605.13 46.90 o 16 2 0 1268.51 1089.77 36.79 o 18 2 0 12943.05 13870.60 147.45 o 20 2 0 5390.13 6185.55 88.03 o 22 2 0 1025.06 1138.50 35.62 o 24 2 0 409.07 499.35 27.81 o 26 2 0 8609.22 8799.15 115.41 o 28 2 0 3403.02 3290.12 78.07 o 30 2 0 258.45 268.55 31.17 o 32 2 0 1613.01 1643.02 57.25 o 34 2 0 1.08 -19.78 26.08 o 36 2 0 13.24 14.26 28.28 o 38 2 0 0.02 -26.35 28.66 o 40 2 0 210.11 127.05 38.65 o 42 2 0 282.55 289.85 43.47 o 44 2 0 49.36 40.10 36.07 o 46 2 0 17.74 40.46 46.56 o 48 2 0 1.68 88.25 50.06 o 50 2 0 91.78 140.91 56.54 o 52 2 0 19.79 -17.53 63.86 o 1 3 0 14231.73 14712.53 117.59 o 3 3 0 5018.02 4827.07 50.78 o 5 3 0 8168.64 7927.90 99.73 o 7 3 0 36.97 38.19 8.70 o 9 3 0 7974.47 8133.24 83.21 o 11 3 0 2286.23 2454.76 39.98 o 13 3 0 16.06 14.72 10.60 o 15 3 0 793.53 907.99 24.67 o 17 3 0 48.00 76.93 15.77 o 19 3 0 1054.65 1212.05 37.55 o 21 3 0 0.07 -16.19 24.59 o 23 3 0 849.46 807.33 34.31 o 25 3 0 1078.53 1020.22 50.49 o 27 3 0 897.84 919.21 44.05 o 29 3 0 0.27 26.48 21.70 o 31 3 0 10.83 7.94 22.74 o 33 3 0 4731.10 4564.65 99.52 o 35 3 0 940.74 927.86 52.16 o 37 3 0 1.39 69.19 42.16 o 39 3 0 52.41 90.37 34.30 o 41 3 0 1560.20 1480.77 64.72 o 43 3 0 35.91 14.97 47.10 o 45 3 0 11.69 4.72 37.81 o 47 3 0 39.48 11.18 43.52 o 49 3 0 5.14 33.87 51.97 o 51 3 0 9.48 2.28 57.23 o 0 4 0 5604.39 6192.65 92.92 o 2 4 0 1934.54 2034.03 34.19 o 4 4 0 7381.75 7377.26 74.43 o 6 4 0 2503.13 2763.22 40.60 o 8 4 0 12879.91 12764.84 111.62 o 10 4 0 20917.00 21004.51 252.93 o 12 4 0 11209.34 11756.66 150.05 o 14 4 0 726.43 710.10 26.52 o 16 4 0 548.53 463.27 24.63 o 18 4 0 290.83 261.74 34.42 o 20 4 0 598.61 571.88 34.14 o 22 4 0 907.49 924.66 38.41 o 24 4 0 791.38 717.89 36.61 o 26 4 0 22.05 17.48 21.83 o 28 4 0 1254.30 1171.53 45.27 o 30 4 0 5911.03 5925.29 101.91 o 32 4 0 264.74 272.32 35.53 o 34 4 0 340.54 365.09 37.64 o 36 4 0 190.57 128.44 40.96 o 38 4 0 368.05 345.45 43.53 o 40 4 0 132.49 179.06 46.17 o 42 4 0 30.64 40.95 37.61 o 44 4 0 86.48 105.11 43.29 o 46 4 0 142.81 140.03 45.80 o 48 4 0 189.20 182.65 66.08 o 1 5 0 3994.35 4182.83 56.15 o 3 5 0 1453.68 1631.30 35.05 o 5 5 0 3421.08 3575.70 51.51 o 7 5 0 43.76 16.10 15.35 o 9 5 0 23.43 22.01 14.29 o 11 5 0 550.64 610.49 24.91 o 13 5 0 108.01 86.46 19.77 o 15 5 0 1332.00 1250.69 42.13 o 17 5 0 46.01 21.53 21.72 o 19 5 0 134.77 89.32 23.97 o 21 5 0 349.58 357.24 32.61 o 23 5 0 931.05 992.80 43.54 o 25 5 0 9.80 8.33 26.04 o 27 5 0 398.07 316.05 39.75 o 29 5 0 69.14 26.38 27.44 o 31 5 0 172.24 135.57 27.88 o 33 5 0 29.53 62.30 30.48 o 35 5 0 1465.40 1505.39 58.36 o 37 5 0 51.05 36.09 37.03 o 39 5 0 709.85 595.17 105.02 o 41 5 0 25.11 23.73 52.21 o 43 5 0 1.55 -32.55 54.33 o 45 5 0 4.62 -12.22 62.29 o 47 5 0 37.57 67.12 86.29 o 0 6 0 130.08 94.04 26.43 o 2 6 0 54.63 22.01 17.31 o 4 6 0 28.09 21.46 17.49 o 6 6 0 185.88 117.33 19.24 o 8 6 0 55.24 24.48 18.98 o 10 6 0 2050.59 2256.70 51.51 o 12 6 0 1782.82 1676.80 45.65 o 14 6 0 1325.39 1251.32 47.47 o 16 6 0 7593.64 7505.28 145.65 o 18 6 0 0.04 55.61 35.38 o 20 6 0 4792.44 4913.00 113.29 o 22 6 0 666.15 738.65 76.83 o 24 6 0 517.72 451.80 50.06 o 26 6 0 834.36 771.15 61.29 o 28 6 0 53.33 25.21 37.49 o 30 6 0 159.70 97.27 42.21 o 32 6 0 715.28 636.22 62.30 o 34 6 0 173.93 130.60 45.67 o 36 6 0 932.31 980.22 97.65 o 38 6 0 68.54 84.59 58.80 o 40 6 0 49.24 -51.77 76.99 o 42 6 0 31.99 121.75 63.14 o 1 7 0 13.58 13.24 21.69 o 3 7 0 438.02 423.27 32.89 o 5 7 0 592.67 548.27 39.70 o 7 7 0 23.27 8.31 28.25 o 9 7 0 16.31 -4.96 31.48 o 11 7 0 275.27 301.77 42.84 o 13 7 0 127.05 158.40 50.78 o 15 7 0 32.08 18.94 36.91 o 17 7 0 55.03 -1.42 36.30 o 19 7 0 339.97 295.44 46.60 o 21 7 0 17.47 33.12 43.52 o 23 7 0 349.13 221.61 45.10 o 25 7 0 165.70 151.65 44.20 o 27 7 0 764.63 794.02 65.17 o 29 7 0 190.57 108.11 46.77 o 31 7 0 216.61 292.07 54.71 o 33 7 0 23.18 2.51 48.01 o 35 7 0 1.47 -12.75 48.05 o 37 7 0 158.76 84.61 64.84 o 0 8 0 151.77 35.28 64.27 o 2 8 0 13.03 43.15 53.39 o 4 8 0 188.39 147.00 40.55 o 6 8 0 31.82 99.30 91.07 o 8 8 0 33.63 62.15 48.25 o 10 8 0 870.72 998.91 105.02 o 12 8 0 703.11 875.98 86.05 o 14 8 0 2.04 4.67 49.50 o 16 8 0 268.54 267.31 62.67 o 18 8 0 1347.42 1405.82 88.68 o 20 8 0 82.83 33.15 46.59 o 22 8 0 506.37 469.48 87.52 o 24 8 0 1052.77 1258.15 87.05 o 26 8 0 18.36 12.60 50.50 o 28 8 0 588.56 601.84 68.55 o 30 8 0 171.42 258.85 58.72 o 32 8 0 145.11 120.06 98.46 o 1 9 0 16.39 -56.40 60.92 o 3 9 0 106.04 0.00 83.96 o 5 9 0 19.20 -59.35 79.04 o 7 9 0 104.96 85.37 86.15 o 9 9 0 17.33 38.45 57.80 o 11 9 0 21.45 -46.03 59.18 o 13 9 0 104.98 138.08 67.81 o 15 9 0 99.98 20.38 106.39 o 17 9 0 397.33 441.75 83.64 o 19 9 0 276.74 164.65 72.81 o 21 9 0 26.22 -63.22 63.22 o -53 1 1 24.31 52.45 60.10 o -51 1 1 33.74 45.13 54.13 o -49 1 1 401.98 297.18 63.04 o -47 1 1 17.23 -8.06 48.92 o -45 1 1 469.01 524.36 66.38 o -43 1 1 28.03 41.68 43.22 o -41 1 1 56.58 64.01 39.45 o -39 1 1 123.57 105.30 32.57 o -37 1 1 1.89 26.16 29.13 o -35 1 1 213.08 250.68 33.20 o -33 1 1 4007.70 4004.05 87.74 o -31 1 1 125.66 176.78 33.42 o -29 1 1 5971.91 5829.69 102.70 o -27 1 1 2333.09 2436.39 44.48 o -25 1 1 3878.70 4421.07 59.65 o -23 1 1 470.51 483.84 26.77 o -21 1 1 993.53 966.83 25.07 o -19 1 1 293.31 243.35 15.53 o -17 1 1 40.40 50.56 15.79 o -15 1 1 238.53 210.16 14.81 o -13 1 1 8214.01 8205.45 89.40 o -11 1 1 9207.88 8173.63 121.62 o -9 1 1 287.02 197.19 11.89 o -7 1 1 42294.63 40748.41 391.64 o -5 1 1 5656.08 5074.97 61.69 o -3 1 1 6785.21 5877.50 79.56 o -1 1 1 13945.27 14163.43 186.93 o 1 1 1 1267.89 922.90 18.87 o 3 1 1 399.57 274.79 10.12 o 5 1 1 4923.47 4394.29 48.22 o 7 1 1 36.67 38.62 7.97 o 9 1 1 1533.50 1591.04 31.74 o 11 1 1 2986.52 2992.27 68.78 o 13 1 1 2332.92 2407.90 45.19 o 15 1 1 194.37 217.62 18.40 o 17 1 1 226.21 150.75 13.97 o 19 1 1 30.30 31.24 12.26 o 21 1 1 10084.91 10491.86 115.93 o 23 1 1 122.48 105.97 16.86 o 25 1 1 2812.61 2732.50 51.55 o 27 1 1 1038.73 936.75 38.17 o 29 1 1 23.30 37.98 19.35 o 31 1 1 967.97 900.32 43.30 o 33 1 1 0.28 -5.36 24.46 o 35 1 1 1329.48 1334.44 53.58 o 37 1 1 21.30 33.94 28.46 o 39 1 1 203.84 225.24 37.52 o 41 1 1 0.03 -0.42 36.90 o 43 1 1 245.47 168.09 49.23 o 45 1 1 641.60 658.05 66.72 o 47 1 1 2.36 -34.09 46.49 o 49 1 1 139.35 241.69 56.69 o 51 1 1 199.50 93.04 58.37 o 53 1 1 167.55 159.09 75.62 o -52 2 1 666.15 792.65 84.21 o -50 2 1 0.81 66.27 55.68 o -48 2 1 116.86 171.07 55.72 o -46 2 1 23.93 -1.76 47.41 o -44 2 1 2.13 19.71 36.69 o -42 2 1 937.43 892.79 59.68 o -40 2 1 704.25 699.79 52.12 o -38 2 1 3.18 -10.88 40.30 o -36 2 1 1074.06 1090.05 51.68 o -34 2 1 247.68 246.18 33.11 o -32 2 1 904.03 957.25 68.65 o -30 2 1 7.80 -4.39 18.90 o -28 2 1 60.09 76.56 20.45 o -26 2 1 0.28 8.71 16.76 o -24 2 1 2261.83 2312.69 50.65 o -22 2 1 1099.63 1142.66 35.15 o -20 2 1 3798.44 3979.79 80.28 o -18 2 1 6463.09 6789.01 87.86 o -16 2 1 3337.20 3483.18 55.71 o -14 2 1 5479.06 5260.48 70.05 o -12 2 1 1185.29 1087.27 27.92 o -10 2 1 290.66 261.93 25.01 o -8 2 1 49293.09 49600.39 432.96 o -6 2 1 94373.46 93642.82 767.11 o -4 2 1 8862.99 7962.60 82.85 o -2 2 1 51849.91 48725.82 381.21 o 0 2 1 11454.59 12268.36 95.50 o 2 2 1 108782.68 108717.61 803.39 o 4 2 1 61359.38 61698.90 464.56 o 6 2 1 325.41 348.69 26.86 o 8 2 1 5572.25 5665.00 66.92 o 10 2 1 17500.38 17388.26 165.38 o 12 2 1 40.16 29.98 14.10 o 14 2 1 204.42 138.65 14.50 o 16 2 1 2618.12 2817.56 67.58 o 18 2 1 3934.83 4315.69 93.84 o 20 2 1 2301.41 2533.63 57.08 o 22 2 1 3.28 -18.91 18.91 o 24 2 1 2664.88 2720.58 63.76 o 26 2 1 1700.67 1795.33 54.64 o 28 2 1 1071.36 1119.54 56.63 o 30 2 1 739.17 762.15 52.65 o 32 2 1 911.97 953.33 45.89 o 34 2 1 125.99 45.51 27.90 o 36 2 1 9.67 10.93 26.69 o 38 2 1 68.48 119.81 32.94 o 40 2 1 626.75 609.99 50.78 o 42 2 1 23.12 53.13 36.90 o 44 2 1 11.92 -10.09 36.79 o 46 2 1 14.73 25.35 48.35 o 48 2 1 113.51 99.91 54.45 o 50 2 1 4.72 -22.33 54.85 o 52 2 1 9.02 44.63 76.17 o -51 3 1 15.64 63.04 62.29 o -49 3 1 11.89 -3.21 55.44 o -47 3 1 1.08 -24.05 42.72 o -45 3 1 456.55 437.71 49.99 o -43 3 1 3.63 -33.65 37.64 o -41 3 1 29.45 16.73 36.15 o -39 3 1 479.39 434.95 46.41 o -37 3 1 697.56 664.55 43.96 o -35 3 1 106.91 119.85 30.47 o -33 3 1 63.55 68.87 26.03 o -31 3 1 1717.99 1832.80 54.23 o -29 3 1 207.06 217.68 27.63 o -27 3 1 484.22 586.15 34.67 o -25 3 1 995.55 909.46 36.78 o -23 3 1 431.47 474.50 34.62 o -21 3 1 1060.42 1062.74 36.31 o -19 3 1 2821.80 3032.68 70.78 o -17 3 1 51.46 50.53 20.13 o -15 3 1 2861.40 2457.73 48.78 o -13 3 1 228.58 179.38 20.05 o -11 3 1 539.92 486.50 18.93 o -9 3 1 81.25 50.80 11.15 o -7 3 1 2341.13 2279.56 40.07 o -5 3 1 1136.09 1004.68 28.39 o -3 3 1 28850.36 29211.23 213.56 o -1 3 1 12144.89 11871.91 102.96 o 1 3 1 8371.16 8316.58 74.92 o 3 3 1 1996.25 2158.34 36.36 o 5 3 1 3650.99 3461.65 40.93 o 7 3 1 2638.57 2484.70 33.80 o 9 3 1 2230.63 2115.12 35.49 o 11 3 1 3264.96 3346.24 47.17 o 13 3 1 54.02 50.19 14.97 o 15 3 1 1853.92 2078.48 37.64 o 17 3 1 1900.78 1946.12 37.39 o 19 3 1 4507.67 4375.62 153.79 o 21 3 1 482.39 542.42 28.97 o 23 3 1 0.16 8.81 16.62 o 25 3 1 30.90 17.47 18.96 o 27 3 1 1027.42 1118.41 45.81 o 29 3 1 0.05 -4.48 26.65 o 31 3 1 1292.07 1267.06 53.20 o 33 3 1 13.34 -26.82 26.82 o 35 3 1 141.15 134.22 32.31 o 37 3 1 2670.96 2526.92 157.94 o 39 3 1 39.77 94.03 35.73 o 41 3 1 170.94 86.80 38.01 o 43 3 1 268.47 334.98 46.46 o 45 3 1 0.14 -0.06 38.24 o 47 3 1 42.03 94.44 44.56 o 49 3 1 11.23 45.89 51.90 o 51 3 1 2.90 -9.04 88.47 o -48 4 1 0.80 10.79 45.51 o -46 4 1 22.79 35.26 59.75 o -44 4 1 30.32 16.18 41.87 o -42 4 1 75.22 13.73 41.21 o -40 4 1 0.19 -27.26 38.16 o -38 4 1 409.39 340.91 38.48 o -36 4 1 987.94 951.11 50.88 o -34 4 1 15.29 -2.40 25.50 o -32 4 1 285.02 317.06 34.45 o -30 4 1 2903.06 2716.56 67.68 o -28 4 1 23.49 40.71 23.56 o -26 4 1 1187.82 1124.36 42.99 o -24 4 1 38.55 42.22 25.93 o -22 4 1 1052.71 1072.86 40.13 o -20 4 1 1947.02 2019.94 51.77 o -18 4 1 7741.92 7658.58 112.15 o -16 4 1 1040.84 1283.13 32.75 o -14 4 1 724.06 738.60 26.68 o -12 4 1 6892.66 6875.50 70.49 o -10 4 1 12902.66 13017.91 113.34 o -8 4 1 4437.54 4697.37 55.23 o -6 4 1 4299.53 4584.12 60.15 o -4 4 1 4614.14 4630.83 54.54 o -2 4 1 758.55 891.10 34.76 o 0 4 1 111.82 157.16 14.43 o 2 4 1 2970.24 3092.70 52.20 o 4 4 1 66.36 97.10 16.10 o 6 4 1 20719.51 21477.78 169.96 o 8 4 1 4846.32 5108.74 66.03 o 10 4 1 11687.16 11745.62 224.69 o 12 4 1 16571.53 17624.91 162.81 o 14 4 1 8544.72 8902.29 98.70 o 16 4 1 3.16 1.19 14.95 o 18 4 1 1.23 -2.44 15.53 o 20 4 1 252.43 195.98 24.45 o 22 4 1 249.13 229.32 25.41 o 24 4 1 36.28 32.74 21.36 o 26 4 1 81.07 97.63 24.24 o 28 4 1 324.65 362.18 34.61 o 30 4 1 1434.12 1425.55 56.14 o 32 4 1 861.58 835.29 67.25 o 34 4 1 543.36 490.59 44.41 o 36 4 1 242.22 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