#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/65/2216545.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_2216545_Fobs loop_ _publ_author_name 'Hanif, Muhammad' 'Qadeer, Ghulam' 'Rama, Nasim Hasan' 'Vuoti, Sauli' 'Autio, Juho' _publ_section_title ; 3-Hydroxy-4-methoxybenzohydrazide ; _journal_coeditor_code HK2352 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4506 _journal_volume 63 _journal_year 2007 _space_group_IT_number 148 _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 19.4079 _cell_length_b 19.4079 _cell_length_c 11.5250 _exptl_crystal_F_000 1728.00 _reflns_d_resolution_high 0.7695 _[local]_cod_data_source_file hk2352Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' h1e in R-3 (colourless block)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 409.73 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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 0 3 0 7682.05 7069.25 93.72 o -2 4 0 13584.04 13015.39 106.93 o -4 5 0 416.07 233.12 21.61 o -1 5 0 448.02 343.50 20.50 o -3 6 0 196.70 105.67 20.95 o 0 6 0 35785.54 36929.57 283.52 o -5 7 0 4634.99 4143.92 53.76 o -2 7 0 4222.55 4281.05 54.89 o -7 8 0 29142.39 30895.65 248.39 o -4 8 0 28613.33 28654.36 229.98 o -1 8 0 970.62 796.47 33.71 o -6 9 0 7220.71 7417.37 85.00 o -3 9 0 1369.02 1533.41 40.97 o 0 9 0 7662.63 7953.03 92.34 o -8 10 0 341.91 434.06 35.82 o -5 10 0 1306.98 1341.36 42.49 o -2 10 0 0.42 -31.71 31.71 o -10 11 0 2966.56 2775.45 57.14 o -7 11 0 794.69 842.62 38.80 o -4 11 0 441.79 400.37 38.34 o -1 11 0 7169.84 7212.56 92.46 o -9 12 0 644.30 585.61 39.22 o -6 12 0 346.31 374.27 36.54 o -3 12 0 7703.48 8004.98 99.85 o 0 12 0 5953.97 5985.90 89.60 o -11 13 0 18.47 -26.47 43.84 o -8 13 0 2349.99 2197.02 57.05 o -5 13 0 3430.97 3761.42 72.60 o -2 13 0 4072.36 4106.71 75.58 o -13 14 0 1235.10 1164.10 59.08 o -10 14 0 830.78 903.08 52.31 o -7 14 0 1963.86 1868.87 55.30 o -4 14 0 4249.68 4156.63 77.72 o -1 14 0 1827.71 1942.13 64.50 o -12 15 0 1338.42 1172.06 59.68 o -9 15 0 62.96 118.34 46.73 o -6 15 0 2281.55 2564.94 66.40 o -3 15 0 653.11 616.57 50.55 o 0 15 0 50.61 83.43 58.96 o -14 16 0 1118.19 939.72 72.42 o -11 16 0 15006.73 14832.48 165.04 o -8 16 0 36.82 40.27 50.11 o -5 16 0 5033.19 4860.04 90.73 o -2 16 0 338.95 479.95 65.72 o -16 17 0 58.89 -9.27 83.78 o -13 17 0 5189.86 5235.91 109.10 o -10 17 0 381.56 304.53 54.66 o -7 17 0 3938.85 4034.98 88.07 o -4 17 0 577.57 495.11 69.64 o -1 17 0 1936.58 1951.49 98.23 o -15 18 0 1084.92 1128.20 80.44 o -12 18 0 203.41 259.45 74.17 o -9 18 0 406.54 158.02 89.28 o -6 18 0 3963.80 4028.83 91.45 o -3 18 0 390.75 543.97 82.72 o 0 18 0 826.08 916.45 101.72 o -17 19 0 1492.81 1406.60 98.91 o -14 19 0 2629.39 2906.68 112.31 o -11 19 0 1882.66 1976.76 96.03 o -8 19 0 7466.79 7564.23 151.78 o -5 19 0 2072.75 1953.74 115.19 o -2 19 0 939.98 1099.25 104.20 o -19 20 0 853.59 1017.04 171.76 o -16 20 0 283.93 190.05 94.58 o -13 20 0 580.22 371.95 91.98 o -10 20 0 175.85 152.89 81.13 o -7 20 0 785.51 954.46 96.11 o -4 20 0 9013.35 8414.73 191.15 o -1 20 0 303.09 284.01 135.73 o -18 21 0 280.53 222.34 140.15 o -15 21 0 341.47 491.35 102.11 o -12 21 0 2485.80 2747.65 117.93 o -9 21 0 26.95 -28.14 102.85 o -6 21 0 23.64 43.10 109.19 o -3 21 0 1348.79 1145.17 124.39 o 0 21 0 230.59 455.28 203.78 o -20 22 0 1343.99 1111.37 206.87 o -17 22 0 3776.31 4132.87 171.80 o -14 22 0 194.33 423.71 132.06 o -11 22 0 1509.39 1575.93 133.04 o -8 22 0 130.67 24.22 141.66 o -5 22 0 0.35 135.56 129.30 o -2 22 0 686.33 899.54 183.63 o -19 23 0 808.42 883.54 184.56 o -16 23 0 144.87 172.88 123.81 o -13 23 0 1659.36 1761.33 145.79 o -10 23 0 78.79 -49.00 185.24 o -7 23 0 404.80 554.96 144.39 o -4 23 0 24.15 -163.25 163.25 o -18 24 0 6.50 223.16 197.61 o -15 24 0 189.38 137.99 156.15 o -12 24 0 40.48 -116.58 147.99 o -9 24 0 59.07 -126.24 165.77 o -6 24 0 18.84 160.40 155.91 o -14 25 0 1526.73 1799.03 217.39 o -11 25 0 382.55 146.85 201.80 o -3 2 1 25994.60 24324.73 227.55 o 0 2 1 24970.51 22378.97 357.17 o -5 3 1 6491.19 5673.90 57.86 o -2 3 1 8899.85 8556.54 110.93 o 1 3 1 9509.58 9010.62 88.78 o -7 4 1 12564.31 12797.80 117.36 o -4 4 1 15.40 8.04 14.79 o -1 4 1 60237.28 58537.91 424.28 o 2 4 1 3810.05 3741.63 43.83 o -9 5 1 412.30 482.88 35.14 o -6 5 1 36.21 -4.54 18.02 o -3 5 1 73505.39 71519.48 686.62 o 0 5 1 44368.86 43307.13 323.86 o 3 5 1 1622.45 1673.45 39.09 o -11 6 1 23867.35 24870.44 223.62 o -8 6 1 19269.29 19759.36 161.17 o -5 6 1 1107.08 1038.84 26.62 o -2 6 1 5500.13 5656.31 61.54 o 1 6 1 9121.10 9218.23 91.34 o 4 6 1 1430.26 1143.50 41.26 o -13 7 1 9904.09 9710.71 123.61 o -10 7 1 3740.10 4142.70 63.29 o -7 7 1 2481.65 2564.68 45.34 o -4 7 1 1186.70 1047.61 29.97 o -1 7 1 2.27 24.84 23.80 o 2 7 1 22698.93 24430.84 205.65 o 5 7 1 1.03 -35.75 35.75 o -15 8 1 107.34 195.70 43.46 o -12 8 1 2138.97 2474.31 56.66 o -9 8 1 4335.99 4122.87 61.26 o -6 8 1 4897.90 4980.85 63.12 o -3 8 1 6156.59 6981.20 77.57 o 0 8 1 103.25 271.50 35.62 o 3 8 1 3.12 -0.85 36.25 o 6 8 1 415.96 346.98 42.10 o -17 9 1 48.98 154.43 51.23 o -14 9 1 820.70 861.02 48.92 o -11 9 1 4809.43 5114.10 75.54 o -8 9 1 1279.93 1075.21 36.93 o -5 9 1 2869.25 3045.93 52.17 o -2 9 1 415.21 423.73 38.87 o 1 9 1 5429.98 4963.09 71.51 o 4 9 1 2096.79 1984.48 59.80 o 7 9 1 887.61 927.60 60.10 o -19 10 1 156.16 222.25 73.22 o -16 10 1 2765.93 2558.34 72.30 o -13 10 1 26.51 7.61 37.50 o -10 10 1 28.47 2.89 32.81 o -7 10 1 6583.74 6708.98 82.11 o -4 10 1 38.74 -25.29 32.18 o -1 10 1 30803.63 32930.59 293.52 o 2 10 1 3627.91 3550.23 67.74 o 5 10 1 3045.36 3051.41 71.98 o 8 10 1 4271.16 4390.10 103.47 o -21 11 1 155.70 117.54 116.40 o -18 11 1 3811.20 3609.89 86.45 o -15 11 1 5896.18 5876.75 85.35 o -12 11 1 578.60 538.89 45.83 o -9 11 1 2499.48 2418.59 54.51 o -6 11 1 3831.61 3700.25 63.66 o -3 11 1 916.15 983.49 41.17 o 0 11 1 352.09 403.20 39.38 o 3 11 1 3096.37 3068.74 70.43 o 6 11 1 12.96 64.25 61.34 o 9 11 1 4416.46 4274.92 123.25 o -23 12 1 1443.94 1538.86 176.48 o -20 12 1 2899.66 2975.96 102.69 o -17 12 1 2.00 62.76 56.52 o -14 12 1 239.63 203.66 47.14 o -11 12 1 895.25 911.41 46.93 o -8 12 1 1168.52 986.33 41.99 o -5 12 1 7852.23 8012.47 98.32 o -2 12 1 979.37 1149.40 45.63 o 1 12 1 2046.48 2068.43 61.70 o 4 12 1 1945.97 1798.23 70.89 o 7 12 1 205.31 261.83 107.78 o 10 12 1 270.91 441.79 136.66 o -25 13 1 3186.87 3037.89 204.47 o -22 13 1 277.03 368.75 134.03 o -19 13 1 803.52 802.61 98.40 o -16 13 1 1942.13 1909.95 70.72 o -13 13 1 241.58 278.51 50.80 o -10 13 1 77.16 88.90 40.82 o -7 13 1 468.21 520.61 51.23 o -4 13 1 9.39 6.57 37.91 o -1 13 1 5.33 40.10 43.38 o 2 13 1 773.14 899.75 59.88 o 5 13 1 1204.43 1131.87 91.70 o 8 13 1 1.02 -21.52 98.73 o 11 13 1 55.52 189.26 160.23 o -24 14 1 1114.57 1200.83 166.79 o -21 14 1 128.53 115.43 96.38 o -18 14 1 2902.17 2784.48 101.00 o -15 14 1 11812.98 11843.76 145.95 o -12 14 1 8520.05 8922.81 119.95 o -9 14 1 2037.21 2052.81 62.53 o -6 14 1 175.82 131.67 44.21 o -3 14 1 65.58 133.46 46.09 o 0 14 1 2033.69 1851.84 63.85 o 3 14 1 717.34 455.37 78.84 o 6 14 1 72.39 169.23 91.90 o 9 14 1 61.17 -8.28 137.17 o -23 15 1 1407.86 1049.40 157.43 o -20 15 1 5204.29 5046.90 148.82 o -17 15 1 83.31 154.28 79.02 o -14 15 1 1127.01 1096.56 63.23 o -11 15 1 624.88 600.82 58.36 o -8 15 1 218.73 170.97 54.82 o -5 15 1 1044.00 1054.59 54.18 o -2 15 1 2023.02 1911.93 67.98 o 1 15 1 2894.18 2857.46 98.19 o 4 15 1 906.56 873.55 98.27 o 7 15 1 239.20 113.93 125.89 o 10 15 1 289.38 -282.13 376.91 o -22 16 1 338.08 355.96 129.93 o -19 16 1 1663.08 1635.91 112.47 o -16 16 1 0.81 60.02 81.24 o -13 16 1 31.04 56.20 73.40 o -10 16 1 2981.09 2951.43 74.97 o -7 16 1 3111.27 3034.07 73.59 o -4 16 1 3293.43 3406.32 80.55 o -1 16 1 694.27 439.54 74.75 o 2 16 1 124.62 228.35 86.21 o 5 16 1 348.94 272.12 146.76 o 8 16 1 60.32 119.67 169.04 o -24 17 1 53.51 -15.28 174.79 o -21 17 1 448.23 257.05 132.90 o -18 17 1 1066.81 917.91 106.13 o -15 17 1 101.12 66.03 67.00 o -12 17 1 0.64 -69.37 69.37 o -9 17 1 1296.71 1102.43 64.46 o -6 17 1 4531.54 4392.34 100.35 o -3 17 1 2.76 13.88 72.41 o 0 17 1 3.08 -75.80 75.80 o 3 17 1 565.91 583.75 127.07 o 6 17 1 871.42 1351.55 216.16 o -23 18 1 770.22 825.55 163.87 o -20 18 1 316.70 240.77 128.75 o -17 18 1 130.23 141.69 95.30 o -14 18 1 4042.46 3999.12 108.54 o -11 18 1 4752.78 4442.09 112.85 o -8 18 1 7802.44 7485.58 137.74 o -5 18 1 139.20 125.25 96.50 o -2 18 1 3144.59 3008.74 135.67 o 1 18 1 164.55 139.15 91.12 o 4 18 1 5583.98 5309.56 175.21 o -22 19 1 146.02 -123.36 164.15 o -19 19 1 34.03 -87.94 123.22 o -16 19 1 227.79 124.84 83.32 o -13 19 1 5940.37 5721.15 138.79 o -10 19 1 940.30 1003.78 79.09 o -7 19 1 2502.54 2285.07 108.43 o -4 19 1 2747.12 2656.30 109.68 o -1 19 1 48.49 -127.26 127.26 o 2 19 1 2478.12 2170.85 142.95 o -21 20 1 248.19 182.60 185.34 o -18 20 1 134.31 48.27 116.64 o -15 20 1 4708.40 4769.14 134.54 o -12 20 1 8724.93 8659.58 169.35 o -9 20 1 19.83 68.80 81.02 o -6 20 1 1074.08 1152.53 90.68 o -3 20 1 49.69 -80.98 97.04 o 0 20 1 120.46 201.41 129.58 o 3 20 1 979.56 1370.41 216.60 o -20 21 1 764.41 927.22 144.57 o -17 21 1 24.03 -20.91 98.59 o -14 21 1 8751.49 9308.63 197.03 o -11 21 1 2322.10 2212.81 110.37 o -8 21 1 18.02 102.65 95.05 o -5 21 1 230.37 76.49 116.71 o -2 21 1 2663.04 2186.54 173.81 o 1 21 1 98.50 228.12 338.13 o -19 22 1 541.89 423.25 170.34 o -16 22 1 923.25 1432.96 177.85 o -13 22 1 105.41 38.86 131.01 o -10 22 1 81.18 163.95 117.30 o -7 22 1 0.05 -15.57 122.21 o -4 22 1 39.01 297.88 124.34 o -1 22 1 21.39 139.75 155.39 o -18 23 1 1393.13 1368.58 162.07 o -15 23 1 35.85 -75.90 158.19 o -12 23 1 938.31 954.79 158.81 o -9 23 1 143.64 208.80 134.55 o -6 23 1 1944.43 2253.61 194.54 o -3 23 1 15.32 -166.12 204.24 o -17 24 1 1469.84 1819.37 182.09 o -14 24 1 21.81 257.33 206.95 o -11 24 1 504.06 420.41 144.59 o -8 24 1 23.94 -75.71 140.38 o -13 25 1 8.08 -137.43 248.10 o -10 25 1 970.27 1410.31 313.38 o 0 1 2 51.61 94.08 9.24 o -2 2 2 10420.70 9820.64 131.03 o 1 2 2 1270.80 1463.61 23.53 o -4 3 2 4026.02 3910.26 51.28 o -1 3 2 99525.72 99607.27 805.90 o 2 3 2 1608.48 1434.11 26.66 o -6 4 2 20962.71 20188.64 170.12 o -3 4 2 42516.55 41924.54 322.71 o 0 4 2 51511.28 49841.77 365.50 o 3 4 2 1282.85 1185.59 27.82 o -8 5 2 13.35 86.33 27.52 o -5 5 2 1263.81 1116.10 24.64 o -2 5 2 167879.66 161792.02 1272.62 o 1 5 2 5539.71 5572.64 58.00 o 4 5 2 26151.91 26975.50 212.24 o -10 6 2 13539.65 15370.23 143.80 o -7 6 2 1147.65 1189.62 33.76 o -4 6 2 11215.70 11875.16 105.17 o -1 6 2 16206.96 15687.73 133.31 o 2 6 2 529.28 698.19 34.52 o 5 6 2 2358.62 2603.29 54.49 o -12 7 2 565.41 529.76 38.60 o -9 7 2 6300.34 6926.18 81.53 o -6 7 2 1732.80 1762.49 36.63 o -3 7 2 2940.31 3134.00 46.29 o 0 7 2 2156.13 2145.24 45.47 o 3 7 2 1828.90 1664.97 43.52 o 6 7 2 2576.77 2590.21 52.85 o -14 8 2 189.63 173.32 43.16 o -11 8 2 618.14 619.15 32.45 o -8 8 2 880.03 882.93 33.17 o -5 8 2 15890.42 15885.22 141.53 o -2 8 2 1520.17 1511.76 39.17 o 1 8 2 1814.93 2118.82 46.97 o 4 8 2 88.92 84.99 32.76 o 7 8 2 1457.58 1631.04 52.13 o -16 9 2 814.73 892.81 72.74 o -13 9 2 869.52 698.93 40.03 o -10 9 2 5859.07 6410.74 82.26 o -7 9 2 241.76 193.61 32.80 o -4 9 2 11590.14 11330.90 112.09 o -1 9 2 1436.61 1556.59 40.62 o 2 9 2 14618.91 14950.76 147.38 o 5 9 2 112.02 92.85 42.83 o 8 9 2 9980.22 9430.32 122.70 o -18 10 2 458.78 374.29 56.48 o -15 10 2 1510.39 1505.21 53.70 o -12 10 2 465.86 434.86 37.69 o -9 10 2 3948.63 3937.92 63.78 o -6 10 2 161.69 167.40 30.43 o -3 10 2 761.11 852.60 41.34 o 0 10 2 8269.66 8266.68 98.28 o 3 10 2 335.91 329.06 41.33 o 6 10 2 111.36 85.54 52.93 o 9 10 2 74.71 74.87 103.50 o -20 11 2 1913.63 1899.54 83.34 o -17 11 2 755.73 704.51 58.80 o -14 11 2 796.71 813.60 47.15 o -11 11 2 4039.48 4435.98 73.47 o -8 11 2 2467.69 2344.66 50.92 o -5 11 2 3005.81 3355.63 60.70 o -2 11 2 2494.65 2405.78 53.89 o 1 11 2 1354.19 1338.54 51.31 o 4 11 2 1623.50 1590.28 66.79 o 7 11 2 4361.57 4452.24 108.56 o 10 11 2 4151.68 4127.83 149.24 o -22 12 2 1322.66 1161.38 132.53 o -19 12 2 8.21 49.18 64.95 o -16 12 2 36.17 85.71 73.11 o -13 12 2 2310.49 2191.42 63.13 o -10 12 2 2277.35 2201.52 55.37 o -7 12 2 107.85 14.87 33.52 o -4 12 2 328.75 271.87 44.85 o -1 12 2 9133.77 9642.93 114.54 o 2 12 2 1090.28 1065.93 56.55 o 5 12 2 1067.98 961.49 72.90 o 8 12 2 2075.33 2087.63 111.24 o 11 12 2 243.85 -9.43 192.66 o -24 13 2 2457.12 2529.70 201.94 o -21 13 2 815.73 876.78 109.58 o -18 13 2 1837.02 1990.67 93.04 o -15 13 2 904.56 931.58 62.94 o -12 13 2 180.35 229.91 46.74 o -9 13 2 1274.13 1403.99 52.35 o -6 13 2 3646.83 3648.96 67.91 o -3 13 2 102.25 156.09 43.28 o 0 13 2 748.11 834.65 53.43 o 3 13 2 536.55 663.02 70.67 o 6 13 2 97.31 116.85 87.11 o 9 13 2 172.94 178.65 121.07 o -23 14 2 1394.35 1563.39 153.25 o -20 14 2 0.37 79.48 127.49 o -17 14 2 237.57 235.99 67.10 o -14 14 2 68.13 97.48 50.06 o -11 14 2 472.38 528.07 47.15 o -8 14 2 179.54 165.95 44.22 o -5 14 2 17.27 11.74 39.29 o -2 14 2 573.31 634.13 53.51 o 1 14 2 202.21 251.18 58.76 o 4 14 2 727.44 818.59 80.39 o 7 14 2 147.93 -47.46 102.77 o 10 14 2 134.85 61.72 179.38 o -22 15 2 0.05 120.89 150.65 o -19 15 2 3202.78 3148.40 124.36 o -16 15 2 2221.41 2208.88 84.82 o 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